https://launchpad.net/ubuntu/+source/xtb/6.6.1-1/+build/26486612 RUN: /usr/share/launchpad-buildd/bin/builder-prep Kernel version: Linux bos02-s390x-009 5.4.0-155-generic #172-Ubuntu SMP Fri Jul 7 16:09:38 UTC 2023 s390x Buildd toolchain package versions: launchpad-buildd_234~642~ubuntu20.04.1 python3-lpbuildd_234~642~ubuntu20.04.1 sbuild_0.79.0-1ubuntu1 git-build-recipe_0.3.6 git_1:2.25.1-1ubuntu3.11 dpkg-dev_1.19.7ubuntu3.2 python3-debian_0.1.36ubuntu1.1. Syncing the system clock with the buildd NTP service... 7 Aug 23:13:04 ntpdate[1892]: adjust time server 10.211.37.1 offset -0.002941 sec RUN: /usr/share/launchpad-buildd/bin/in-target unpack-chroot --backend=chroot --series=mantic --arch=s390x PACKAGEBUILD-26486612 --image-type chroot /home/buildd/filecache-default/22b7ec405c1fe881d1e0795ebcfd3bff662be15c Creating target for build PACKAGEBUILD-26486612 RUN: /usr/share/launchpad-buildd/bin/in-target mount-chroot --backend=chroot --series=mantic --arch=s390x PACKAGEBUILD-26486612 Starting target for build PACKAGEBUILD-26486612 RUN: /usr/share/launchpad-buildd/bin/in-target override-sources-list --backend=chroot --series=mantic --arch=s390x PACKAGEBUILD-26486612 'deb http://ftpmaster.internal/ubuntu mantic main universe' 'deb http://ftpmaster.internal/ubuntu mantic-security main universe' 'deb http://ftpmaster.internal/ubuntu mantic-updates main universe' 'deb http://ftpmaster.internal/ubuntu mantic-proposed main universe' Overriding sources.list in build-PACKAGEBUILD-26486612 RUN: /usr/share/launchpad-buildd/bin/in-target update-debian-chroot --backend=chroot --series=mantic --arch=s390x PACKAGEBUILD-26486612 Updating target for build PACKAGEBUILD-26486612 Get:1 http://ftpmaster.internal/ubuntu mantic InRelease [255 kB] Get:2 http://ftpmaster.internal/ubuntu mantic-security InRelease [90.7 kB] Get:3 http://ftpmaster.internal/ubuntu mantic-updates InRelease [90.7 kB] Get:4 http://ftpmaster.internal/ubuntu mantic-proposed InRelease [118 kB] Get:5 http://ftpmaster.internal/ubuntu mantic/main s390x Packages [1320 kB] Get:6 http://ftpmaster.internal/ubuntu mantic/main Translation-en [512 kB] Get:7 http://ftpmaster.internal/ubuntu mantic/universe s390x Packages [14.4 MB] Get:8 http://ftpmaster.internal/ubuntu mantic/universe Translation-en [5968 kB] Get:9 http://ftpmaster.internal/ubuntu mantic-proposed/main s390x Packages [26.4 kB] Get:10 http://ftpmaster.internal/ubuntu mantic-proposed/main Translation-en [12.5 kB] Get:11 http://ftpmaster.internal/ubuntu mantic-proposed/universe s390x Packages [222 kB] Get:12 http://ftpmaster.internal/ubuntu mantic-proposed/universe Translation-en [101 kB] Fetched 23.1 MB in 4s (5440 kB/s) Reading package lists... Reading package lists... Building dependency tree... Reading state information... Calculating upgrade... The following packages were automatically installed and are no longer required: g++-12 libstdc++-12-dev Use 'sudo apt autoremove' to remove them. The following NEW packages will be installed: cpp-13 g++-13 gcc-13 gcc-13-base libgcc-13-dev libproc2-0 libsframe1 libstdc++-13-dev systemd-dev The following packages will be upgraded: adduser advancecomp apt base-files bash binutils binutils-common binutils-s390x-linux-gnu bsdutils build-essential ca-certificates coreutils cpp cpp-12 dash debconf debianutils diffutils dpkg dpkg-dev e2fsprogs fakeroot findutils g++ g++-12 gcc gcc-12 gcc-12-base gpg gpg-agent gpgconf gpgv grep hostname init init-system-helpers libacl1 libapparmor1 libapt-pkg6.0 libargon2-1 libasan8 libatomic1 libattr1 libaudit-common libaudit1 libbinutils libblkid1 libc-bin libc-dev-bin libc6 libc6-dev libcap-ng0 libcap2 libcc1-0 libcom-err2 libcrypt-dev libcrypt1 libcryptsetup12 libctf-nobfd0 libctf0 libdb5.3 libdebconfclient0 libdevmapper1.02.1 libdpkg-perl libext2fs2 libfakeroot libfdisk1 libgcc-12-dev libgcc-s1 libgcrypt20 libgmp10 libgnutls30 libgomp1 libgssapi-krb5-2 libhogweed6 libidn2-0 libip4tc2 libisl23 libitm1 libk5crypto3 libkmod2 libkrb5-3 libkrb5support0 liblzma5 libmd0 libmount1 libmpfr6 libncurses6 libncursesw6 libnettle8 libp11-kit0 libpam-modules libpam-modules-bin libpam-runtime libpam0g libpcre2-8-0 libperl5.36 libpng16-16 libreadline8 libseccomp2 libselinux1 libsemanage-common libsemanage2 libsepol2 libsmartcols1 libsqlite3-0 libss2 libssl3 libstdc++-12-dev libstdc++6 libsystemd-shared libsystemd0 libtasn1-6 libtinfo6 libubsan1 libudev1 libuuid1 libzstd1 linux-libc-dev logsave lsb-base lto-disabled-list mawk mount ncurses-base ncurses-bin openssl perl perl-base perl-modules-5.36 pkgbinarymangler procps readline-common sed sensible-utils systemd systemd-sysv sysvinit-utils tar tzdata usrmerge util-linux util-linux-extra xz-utils zlib1g 145 upgraded, 9 newly installed, 0 to remove and 0 not upgraded. Need to get 262 MB of archives. After this operation, 517 MB of additional disk space will be used. Get:1 http://ftpmaster.internal/ubuntu mantic/main s390x libcrypt-dev s390x 1:4.4.36-2 [117 kB] Get:2 http://ftpmaster.internal/ubuntu mantic/main s390x libc6-dev s390x 2.37-0ubuntu2 [1511 kB] Get:3 http://ftpmaster.internal/ubuntu mantic/main s390x libc-dev-bin s390x 2.37-0ubuntu2 [19.6 kB] Get:4 http://ftpmaster.internal/ubuntu mantic/main s390x libcrypt1 s390x 1:4.4.36-2 [87.2 kB] Get:5 http://ftpmaster.internal/ubuntu mantic/main s390x linux-libc-dev s390x 6.3.0-7.7 [1539 kB] Get:6 http://ftpmaster.internal/ubuntu mantic/main s390x libc6 s390x 2.37-0ubuntu2 [2684 kB] Get:7 http://ftpmaster.internal/ubuntu mantic/main s390x libc-bin s390x 2.37-0ubuntu2 [599 kB] Get:8 http://ftpmaster.internal/ubuntu mantic/main s390x gcc-13-base s390x 13.2.0-1ubuntu1 [42.7 kB] Get:9 http://ftpmaster.internal/ubuntu mantic/main s390x libgcc-s1 s390x 13.2.0-1ubuntu1 [35.6 kB] Get:10 http://ftpmaster.internal/ubuntu mantic/main s390x base-files s390x 13ubuntu1 [74.0 kB] Get:11 http://ftpmaster.internal/ubuntu mantic/main s390x debianutils s390x 5.8-1 [103 kB] Get:12 http://ftpmaster.internal/ubuntu mantic/main s390x bash s390x 5.2.15-2ubuntu1 [786 kB] Get:13 http://ftpmaster.internal/ubuntu mantic/main s390x bsdutils s390x 1:2.38.1-5ubuntu2 [90.3 kB] Get:14 http://ftpmaster.internal/ubuntu mantic/main s390x coreutils s390x 9.1-1ubuntu2 [1390 kB] Get:15 http://ftpmaster.internal/ubuntu mantic/main s390x liblzma5 s390x 5.4.1-0.2 [124 kB] Get:16 http://ftpmaster.internal/ubuntu mantic/main s390x libstdc++6 s390x 13.2.0-1ubuntu1 [874 kB] Get:17 http://ftpmaster.internal/ubuntu mantic/main s390x libzstd1 s390x 1.5.5+dfsg2-1ubuntu2 [273 kB] Get:18 http://ftpmaster.internal/ubuntu mantic/main s390x libgcrypt20 s390x 1.10.2-2ubuntu1 [513 kB] Get:19 http://ftpmaster.internal/ubuntu mantic/main s390x libacl1 s390x 2.3.1-3 [16.5 kB] Get:20 http://ftpmaster.internal/ubuntu mantic/main s390x libapparmor1 s390x 3.0.8-1ubuntu4 [46.3 kB] Get:21 http://ftpmaster.internal/ubuntu mantic/main s390x libaudit-common all 1:3.1.1-1 [5426 B] Get:22 http://ftpmaster.internal/ubuntu mantic/main s390x libcap-ng0 s390x 0.8.3-1build2 [15.1 kB] Get:23 http://ftpmaster.internal/ubuntu mantic/main s390x libaudit1 s390x 1:3.1.1-1 [46.2 kB] Get:24 http://ftpmaster.internal/ubuntu mantic/main s390x libblkid1 s390x 2.38.1-5ubuntu2 [107 kB] Get:25 http://ftpmaster.internal/ubuntu mantic/main s390x libcap2 s390x 1:2.66-4ubuntu1 [29.5 kB] Get:26 http://ftpmaster.internal/ubuntu mantic/main s390x libip4tc2 s390x 1.8.9-2ubuntu2 [23.1 kB] Get:27 http://ftpmaster.internal/ubuntu mantic/main s390x libperl5.36 s390x 5.36.0-7ubuntu1 [4717 kB] Get:28 http://ftpmaster.internal/ubuntu mantic/main s390x perl s390x 5.36.0-7ubuntu1 [235 kB] Get:29 http://ftpmaster.internal/ubuntu mantic/main s390x perl-base s390x 5.36.0-7ubuntu1 [1716 kB] Get:30 http://ftpmaster.internal/ubuntu mantic/main s390x perl-modules-5.36 all 5.36.0-7ubuntu1 [2984 kB] Get:31 http://ftpmaster.internal/ubuntu mantic-proposed/main s390x libdb5.3 s390x 5.3.28+dfsg2-2 [752 kB] Get:32 http://ftpmaster.internal/ubuntu mantic-proposed/main s390x zlib1g s390x 1:1.2.13.dfsg-1ubuntu5 [74.6 kB] Get:33 http://ftpmaster.internal/ubuntu mantic/main s390x debconf all 1.5.82 [125 kB] Get:34 http://ftpmaster.internal/ubuntu mantic/main s390x libssl3 s390x 3.0.10-1ubuntu1 [1645 kB] Get:35 http://ftpmaster.internal/ubuntu mantic/main s390x libkmod2 s390x 30+20230519-1ubuntu2 [54.0 kB] Get:36 http://ftpmaster.internal/ubuntu mantic/main s390x libpcre2-8-0 s390x 10.42-2 [210 kB] Get:37 http://ftpmaster.internal/ubuntu mantic/main s390x libselinux1 s390x 3.5-1 [77.6 kB] Get:38 http://ftpmaster.internal/ubuntu mantic/main s390x libmount1 s390x 2.38.1-5ubuntu2 [118 kB] Get:39 http://ftpmaster.internal/ubuntu mantic/main s390x libpam0g s390x 1.5.2-6ubuntu1 [64.8 kB] Get:40 http://ftpmaster.internal/ubuntu mantic/main s390x libseccomp2 s390x 2.5.4-1ubuntu3 [49.1 kB] Get:41 http://ftpmaster.internal/ubuntu mantic/main s390x systemd-sysv s390x 253.5-1ubuntu1 [11.5 kB] Get:42 http://ftpmaster.internal/ubuntu mantic/main s390x systemd s390x 253.5-1ubuntu1 [3076 kB] Get:43 http://ftpmaster.internal/ubuntu mantic/main s390x libsystemd-shared s390x 253.5-1ubuntu1 [1902 kB] Get:44 http://ftpmaster.internal/ubuntu mantic/main s390x systemd-dev all 253.5-1ubuntu1 [78.5 kB] Get:45 http://ftpmaster.internal/ubuntu mantic/main s390x libargon2-1 s390x 0~20190702+dfsg-3 [50.4 kB] Get:46 http://ftpmaster.internal/ubuntu mantic/main s390x libudev1 s390x 253.5-1ubuntu1 [162 kB] Get:47 http://ftpmaster.internal/ubuntu mantic/main s390x libdevmapper1.02.1 s390x 2:1.02.185-2ubuntu1 [141 kB] Get:48 http://ftpmaster.internal/ubuntu mantic/main s390x libuuid1 s390x 2.38.1-5ubuntu2 [32.5 kB] Get:49 http://ftpmaster.internal/ubuntu mantic/main s390x libcryptsetup12 s390x 2:2.6.1-4ubuntu1 [229 kB] Get:50 http://ftpmaster.internal/ubuntu mantic/main s390x libfdisk1 s390x 2.38.1-5ubuntu2 [141 kB] Get:51 http://ftpmaster.internal/ubuntu mantic/main s390x libp11-kit0 s390x 0.24.1-2ubuntu1 [249 kB] Get:52 http://ftpmaster.internal/ubuntu mantic/main s390x mount s390x 2.38.1-5ubuntu2 [112 kB] Get:53 http://ftpmaster.internal/ubuntu mantic/main s390x libsystemd0 s390x 253.5-1ubuntu1 [413 kB] Get:54 http://ftpmaster.internal/ubuntu mantic/main s390x libapt-pkg6.0 s390x 2.7.3 [964 kB] Get:55 http://ftpmaster.internal/ubuntu mantic/main s390x tar s390x 1.34+dfsg-1.2ubuntu1 [289 kB] Get:56 http://ftpmaster.internal/ubuntu mantic/main s390x dpkg s390x 1.21.22ubuntu1 [1380 kB] Get:57 http://ftpmaster.internal/ubuntu mantic/main s390x dash s390x 0.5.12-6ubuntu1 [94.7 kB] Get:58 http://ftpmaster.internal/ubuntu mantic/main s390x diffutils s390x 1:3.8-4 [177 kB] Get:59 http://ftpmaster.internal/ubuntu mantic/main s390x findutils s390x 4.9.0-5 [297 kB] Get:60 http://ftpmaster.internal/ubuntu mantic/main s390x grep s390x 3.11-2 [172 kB] Get:61 http://ftpmaster.internal/ubuntu mantic/main s390x hostname s390x 3.23+nmu1ubuntu1 [10.8 kB] Get:62 http://ftpmaster.internal/ubuntu mantic/main s390x libncurses6 s390x 6.4+20230625-2 [122 kB] Get:63 http://ftpmaster.internal/ubuntu mantic/main s390x libncursesw6 s390x 6.4+20230625-2 [158 kB] Get:64 http://ftpmaster.internal/ubuntu mantic/main s390x libtinfo6 s390x 6.4+20230625-2 [116 kB] Get:65 http://ftpmaster.internal/ubuntu mantic/main s390x ncurses-bin s390x 6.4+20230625-2 [195 kB] Get:66 http://ftpmaster.internal/ubuntu mantic/main s390x sed s390x 4.9-1 [193 kB] Get:67 http://ftpmaster.internal/ubuntu mantic/main s390x libsmartcols1 s390x 2.38.1-5ubuntu2 [59.2 kB] Get:68 http://ftpmaster.internal/ubuntu mantic/main s390x util-linux-extra s390x 2.38.1-5ubuntu2 [80.2 kB] Get:69 http://ftpmaster.internal/ubuntu mantic/main s390x util-linux s390x 2.38.1-5ubuntu2 [1065 kB] Get:70 http://ftpmaster.internal/ubuntu mantic/main s390x init-system-helpers all 1.65.2ubuntu1 [38.7 kB] Get:71 http://ftpmaster.internal/ubuntu mantic/main s390x ncurses-base all 6.4+20230625-2 [24.5 kB] Get:72 http://ftpmaster.internal/ubuntu mantic/main s390x sysvinit-utils s390x 3.07-1ubuntu1 [33.8 kB] Get:73 http://ftpmaster.internal/ubuntu mantic/main s390x lsb-base all 11.6 [4606 B] Get:74 http://ftpmaster.internal/ubuntu mantic/main s390x adduser all 3.137ubuntu1 [101 kB] Get:75 http://ftpmaster.internal/ubuntu mantic/main s390x gpgv s390x 2.2.40-1.1ubuntu1 [136 kB] Get:76 http://ftpmaster.internal/ubuntu mantic/main s390x libgmp10 s390x 2:6.3.0+dfsg-2ubuntu3 [338 kB] Get:77 http://ftpmaster.internal/ubuntu mantic/main s390x libnettle8 s390x 3.9.1-2 [209 kB] Get:78 http://ftpmaster.internal/ubuntu mantic/main s390x libhogweed6 s390x 3.9.1-2 [203 kB] Get:79 http://ftpmaster.internal/ubuntu mantic/main s390x libidn2-0 s390x 2.3.4-1 [109 kB] Get:80 http://ftpmaster.internal/ubuntu mantic/main s390x libtasn1-6 s390x 4.19.0-3 [43.9 kB] Get:81 http://ftpmaster.internal/ubuntu mantic/main s390x libgnutls30 s390x 3.7.9-2ubuntu1 [904 kB] Get:82 http://ftpmaster.internal/ubuntu mantic/main s390x apt s390x 2.7.3 [1374 kB] Get:83 http://ftpmaster.internal/ubuntu mantic/main s390x libpam-modules-bin s390x 1.5.2-6ubuntu1 [48.2 kB] Get:84 http://ftpmaster.internal/ubuntu mantic/main s390x libpam-modules s390x 1.5.2-6ubuntu1 [280 kB] Get:85 http://ftpmaster.internal/ubuntu mantic/main s390x logsave s390x 1.47.0-2ubuntu1 [22.0 kB] Get:86 http://ftpmaster.internal/ubuntu mantic/main s390x libext2fs2 s390x 1.47.0-2ubuntu1 [229 kB] Get:87 http://ftpmaster.internal/ubuntu mantic/main s390x e2fsprogs s390x 1.47.0-2ubuntu1 [611 kB] Get:88 http://ftpmaster.internal/ubuntu mantic/main s390x init s390x 1.65.2ubuntu1 [5508 B] Get:89 http://ftpmaster.internal/ubuntu mantic/main s390x libattr1 s390x 1:2.5.1-4 [12.4 kB] Get:90 http://ftpmaster.internal/ubuntu mantic/main s390x libdebconfclient0 s390x 0.270ubuntu1 [11.1 kB] Get:91 http://ftpmaster.internal/ubuntu mantic/main s390x libmd0 s390x 1.1.0-1 [23.4 kB] Get:92 http://ftpmaster.internal/ubuntu mantic/main s390x libpam-runtime all 1.5.2-6ubuntu1 [41.5 kB] Get:93 http://ftpmaster.internal/ubuntu mantic/main s390x libsemanage-common all 3.5-1 [9890 B] Get:94 http://ftpmaster.internal/ubuntu mantic/main s390x libsepol2 s390x 3.5-1 [283 kB] Get:95 http://ftpmaster.internal/ubuntu mantic/main s390x libsemanage2 s390x 3.5-1 [88.4 kB] Get:96 http://ftpmaster.internal/ubuntu mantic/main s390x usrmerge all 35ubuntu1 [58.2 kB] Get:97 http://ftpmaster.internal/ubuntu mantic/main s390x libcom-err2 s390x 1.47.0-2ubuntu1 [22.2 kB] Get:98 http://ftpmaster.internal/ubuntu mantic/main s390x libproc2-0 s390x 2:4.0.3-1ubuntu1 [52.0 kB] Get:99 http://ftpmaster.internal/ubuntu mantic/main s390x libss2 s390x 1.47.0-2ubuntu1 [17.0 kB] Get:100 http://ftpmaster.internal/ubuntu mantic/main s390x mawk s390x 1.3.4.20230730-1 [131 kB] Get:101 http://ftpmaster.internal/ubuntu mantic/main s390x procps s390x 2:4.0.3-1ubuntu1 [605 kB] Get:102 http://ftpmaster.internal/ubuntu mantic/main s390x sensible-utils all 0.0.20 [19.6 kB] Get:103 http://ftpmaster.internal/ubuntu mantic/main s390x openssl s390x 3.0.10-1ubuntu1 [1191 kB] Get:104 http://ftpmaster.internal/ubuntu mantic/main s390x ca-certificates all 20230311ubuntu1 [152 kB] Get:105 http://ftpmaster.internal/ubuntu mantic/main s390x libgssapi-krb5-2 s390x 1.20.1-2 [136 kB] Get:106 http://ftpmaster.internal/ubuntu mantic/main s390x libkrb5-3 s390x 1.20.1-2 [340 kB] Get:107 http://ftpmaster.internal/ubuntu mantic/main s390x libkrb5support0 s390x 1.20.1-2 [32.6 kB] Get:108 http://ftpmaster.internal/ubuntu mantic/main s390x libk5crypto3 s390x 1.20.1-2 [82.6 kB] Get:109 http://ftpmaster.internal/ubuntu mantic/main s390x readline-common all 8.2-1.3 [55.7 kB] Get:110 http://ftpmaster.internal/ubuntu mantic/main s390x libreadline8 s390x 8.2-1.3 [151 kB] Get:111 http://ftpmaster.internal/ubuntu mantic/main s390x libsqlite3-0 s390x 3.42.0-1 [657 kB] Get:112 http://ftpmaster.internal/ubuntu mantic-proposed/main s390x tzdata all 2023c-8ubuntu1 [269 kB] Get:113 http://ftpmaster.internal/ubuntu mantic/main s390x libpng16-16 s390x 1.6.40-1 [183 kB] Get:114 http://ftpmaster.internal/ubuntu mantic/main s390x xz-utils s390x 5.4.1-0.2 [270 kB] Get:115 http://ftpmaster.internal/ubuntu mantic/main s390x advancecomp s390x 2.5-1 [174 kB] Get:116 http://ftpmaster.internal/ubuntu mantic/main s390x libctf0 s390x 2.41-3ubuntu1 [97.7 kB] Get:117 http://ftpmaster.internal/ubuntu mantic/main s390x libctf-nobfd0 s390x 2.41-3ubuntu1 [99.0 kB] Get:118 http://ftpmaster.internal/ubuntu mantic/main s390x binutils-s390x-linux-gnu s390x 2.41-3ubuntu1 [2270 kB] Get:119 http://ftpmaster.internal/ubuntu mantic/main s390x libbinutils s390x 2.41-3ubuntu1 [447 kB] Get:120 http://ftpmaster.internal/ubuntu mantic/main s390x binutils s390x 2.41-3ubuntu1 [3054 B] Get:121 http://ftpmaster.internal/ubuntu mantic/main s390x binutils-common s390x 2.41-3ubuntu1 [228 kB] Get:122 http://ftpmaster.internal/ubuntu mantic/main s390x libsframe1 s390x 2.41-3ubuntu1 [14.0 kB] Get:123 http://ftpmaster.internal/ubuntu mantic/main s390x libisl23 s390x 0.26-3 [722 kB] Get:124 http://ftpmaster.internal/ubuntu mantic/main s390x libmpfr6 s390x 4.2.0-1 [278 kB] Get:125 http://ftpmaster.internal/ubuntu mantic/main s390x cpp-13 s390x 13.2.0-1ubuntu1 [50.8 MB] Get:126 http://ftpmaster.internal/ubuntu mantic/main s390x g++ s390x 4:13.1.0-4ubuntu2 [1116 B] Get:127 http://ftpmaster.internal/ubuntu mantic/main s390x gcc s390x 4:13.1.0-4ubuntu2 [5170 B] Get:128 http://ftpmaster.internal/ubuntu mantic/main s390x cpp s390x 4:13.1.0-4ubuntu2 [28.9 kB] Get:129 http://ftpmaster.internal/ubuntu mantic/main s390x libcc1-0 s390x 13.2.0-1ubuntu1 [50.3 kB] Get:130 http://ftpmaster.internal/ubuntu mantic/main s390x libgomp1 s390x 13.2.0-1ubuntu1 [146 kB] Get:131 http://ftpmaster.internal/ubuntu mantic/main s390x libitm1 s390x 13.2.0-1ubuntu1 [31.3 kB] Get:132 http://ftpmaster.internal/ubuntu mantic/main s390x libatomic1 s390x 13.2.0-1ubuntu1 [9386 B] Get:133 http://ftpmaster.internal/ubuntu mantic/main s390x libasan8 s390x 13.2.0-1ubuntu1 [2844 kB] Get:134 http://ftpmaster.internal/ubuntu mantic/main s390x libubsan1 s390x 13.2.0-1ubuntu1 [1112 kB] Get:135 http://ftpmaster.internal/ubuntu mantic/main s390x libgcc-13-dev s390x 13.2.0-1ubuntu1 [999 kB] Get:136 http://ftpmaster.internal/ubuntu mantic/main s390x gcc-13 s390x 13.2.0-1ubuntu1 [58.2 MB] Get:137 http://ftpmaster.internal/ubuntu mantic/main s390x libstdc++-13-dev s390x 13.2.0-1ubuntu1 [2453 kB] Get:138 http://ftpmaster.internal/ubuntu mantic/main s390x g++-13 s390x 13.2.0-1ubuntu1 [55.7 MB] Get:139 http://ftpmaster.internal/ubuntu mantic/main s390x dpkg-dev all 1.21.22ubuntu1 [1118 kB] Get:140 http://ftpmaster.internal/ubuntu mantic/main s390x libdpkg-perl all 1.21.22ubuntu1 [247 kB] Get:141 http://ftpmaster.internal/ubuntu mantic/main s390x lto-disabled-list all 41 [12.4 kB] Get:142 http://ftpmaster.internal/ubuntu mantic/main s390x build-essential s390x 12.10ubuntu1 [4930 B] Get:143 http://ftpmaster.internal/ubuntu mantic-proposed/universe s390x g++-12 s390x 12.3.0-7ubuntu2 [9455 kB] Get:144 http://ftpmaster.internal/ubuntu mantic-proposed/universe s390x libstdc++-12-dev s390x 12.3.0-7ubuntu2 [2207 kB] Get:145 http://ftpmaster.internal/ubuntu mantic-proposed/main s390x gcc-12 s390x 12.3.0-7ubuntu2 [16.2 MB] Get:146 http://ftpmaster.internal/ubuntu mantic-proposed/main s390x libgcc-12-dev s390x 12.3.0-7ubuntu2 [854 kB] Get:147 http://ftpmaster.internal/ubuntu mantic-proposed/main s390x cpp-12 s390x 12.3.0-7ubuntu2 [8179 kB] Get:148 http://ftpmaster.internal/ubuntu mantic-proposed/main s390x gcc-12-base s390x 12.3.0-7ubuntu2 [43.2 kB] Get:149 http://ftpmaster.internal/ubuntu mantic/main s390x libfakeroot s390x 1.32.1-1 [31.0 kB] Get:150 http://ftpmaster.internal/ubuntu mantic/main s390x fakeroot s390x 1.32.1-1 [59.6 kB] Get:151 http://ftpmaster.internal/ubuntu mantic/main s390x gpg s390x 2.2.40-1.1ubuntu1 [508 kB] Get:152 http://ftpmaster.internal/ubuntu mantic/main s390x gpgconf s390x 2.2.40-1.1ubuntu1 [97.4 kB] Get:153 http://ftpmaster.internal/ubuntu mantic/main s390x gpg-agent s390x 2.2.40-1.1ubuntu1 [213 kB] Get:154 http://ftpmaster.internal/ubuntu mantic/main s390x pkgbinarymangler all 153 [16.3 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 262 MB in 1min 21s (3240 kB/s) (Reading database ... 12875 files and directories currently installed.) 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Current default time zone: 'Etc/UTC' Local time is now: Mon Aug 7 23:14:46 UTC 2023. Universal Time is now: Mon Aug 7 23:14:46 UTC 2023. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up fakeroot (1.32.1-1) ... Setting up perl-modules-5.36 (5.36.0-7ubuntu1) ... Setting up libmpfr6:s390x (4.2.0-1) ... Setting up libncurses6:s390x (6.4+20230625-2) ... Setting up xz-utils (5.4.1-0.2) ... Setting up libproc2-0:s390x (2:4.0.3-1ubuntu1) ... Setting up libpng16-16:s390x (1.6.40-1) ... Setting up libatomic1:s390x (13.2.0-1ubuntu1) ... Setting up libss2:s390x (1.47.0-2ubuntu1) ... Setting up libncursesw6:s390x (6.4+20230625-2) ... Setting up libk5crypto3:s390x (1.20.1-2) ... Setting up logsave (1.47.0-2ubuntu1) ... Setting up libubsan1:s390x (13.2.0-1ubuntu1) ... Setting up advancecomp (2.5-1) ... Setting up sensible-utils (0.0.20) ... Setting up libcrypt-dev:s390x (1:4.4.36-2) ... Setting up libasan8:s390x (13.2.0-1ubuntu1) ... Setting up procps (2:4.0.3-1ubuntu1) ... Setting up mawk (1.3.4.20230730-1) ... Setting up libkrb5-3:s390x (1.20.1-2) ... Setting up libbinutils:s390x (2.41-3ubuntu1) ... Setting up libisl23:s390x (0.26-3) ... Setting up libc-dev-bin (2.37-0ubuntu2) ... Setting up openssl (3.0.10-1ubuntu1) ... Installing new version of config file /etc/ssl/openssl.cnf ... Setting up readline-common (8.2-1.3) ... Setting up libcc1-0:s390x (13.2.0-1ubuntu1) ... Setting up libperl5.36:s390x (5.36.0-7ubuntu1) ... Setting up libitm1:s390x (13.2.0-1ubuntu1) ... Setting up libctf0:s390x (2.41-3ubuntu1) ... Setting up cpp-12 (12.3.0-7ubuntu2) ... Setting up binutils-s390x-linux-gnu (2.41-3ubuntu1) ... Setting up pkgbinarymangler (153) ... Setting up cpp-13 (13.2.0-1ubuntu1) ... Setting up libreadline8:s390x (8.2-1.3) ... Setting up e2fsprogs (1.47.0-2ubuntu1) ... Setting up binutils (2.41-3ubuntu1) ... Setting up ca-certificates (20230311ubuntu1) ... Updating certificates in /etc/ssl/certs... rehash: warning: skipping ca-certificates.crt,it does not contain exactly one certificate or CRL 19 added, 6 removed; done. Setting up perl (5.36.0-7ubuntu1) ... Setting up libgcc-12-dev:s390x (12.3.0-7ubuntu2) ... Setting up libgssapi-krb5-2:s390x (1.20.1-2) ... Setting up libdpkg-perl (1.21.22ubuntu1) ... Setting up libgcc-13-dev:s390x (13.2.0-1ubuntu1) ... Setting up cpp (4:13.1.0-4ubuntu2) ... Setting up gpgconf (2.2.40-1.1ubuntu1) ... Setting up libc6-dev:s390x (2.37-0ubuntu2) ... Setting up gpg (2.2.40-1.1ubuntu1) ... Setting up libstdc++-13-dev:s390x (13.2.0-1ubuntu1) ... Setting up gpg-agent (2.2.40-1.1ubuntu1) ... Setting up libstdc++-12-dev:s390x (12.3.0-7ubuntu2) ... Setting up dpkg-dev (1.21.22ubuntu1) ... Setting up gcc-12 (12.3.0-7ubuntu2) ... Setting up gcc-13 (13.2.0-1ubuntu1) ... Setting up g++-12 (12.3.0-7ubuntu2) ... Setting up g++-13 (13.2.0-1ubuntu1) ... Setting up gcc (4:13.1.0-4ubuntu2) ... Setting up g++ (4:13.1.0-4ubuntu2) ... Setting up build-essential (12.10ubuntu1) ... Processing triggers for libc-bin (2.37-0ubuntu2) ... Processing triggers for debianutils (5.8-1) ... Processing triggers for ca-certificates (20230311ubuntu1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. RUN: /usr/share/launchpad-buildd/bin/sbuild-package PACKAGEBUILD-26486612 s390x mantic-proposed -c chroot:build-PACKAGEBUILD-26486612 --arch=s390x --dist=mantic-proposed --nolog xtb_6.6.1-1.dsc Initiating build PACKAGEBUILD-26486612 with 4 jobs across 4 processor cores. Kernel reported to sbuild: 5.4.0-155-generic #172-Ubuntu SMP Fri Jul 7 16:09:38 UTC 2023 s390x sbuild (Debian sbuild) 0.79.0 (05 February 2020) on bos02-s390x-009.buildd +==============================================================================+ | xtb 6.6.1-1 (s390x) Mon, 07 Aug 2023 23:14:49 +0000 | +==============================================================================+ Package: xtb Version: 6.6.1-1 Source Version: 6.6.1-1 Distribution: mantic-proposed Machine Architecture: s390x Host Architecture: s390x Build Architecture: s390x Build Type: any I: NOTICE: Log filtering will replace 'home/buildd/build-PACKAGEBUILD-26486612/chroot-autobuild' with '<>' I: NOTICE: Log filtering will replace 'build/xtb-VGIkZl/resolver-CDQ9AL' with '<>' +------------------------------------------------------------------------------+ | Fetch source files | +------------------------------------------------------------------------------+ Local sources ------------- xtb_6.6.1-1.dsc exists in .; copying to chroot I: NOTICE: Log filtering will replace 'build/xtb-VGIkZl/xtb-6.6.1' with '<>' I: NOTICE: Log filtering will replace 'build/xtb-VGIkZl' with '<>' +------------------------------------------------------------------------------+ | Install package build dependencies | +------------------------------------------------------------------------------+ Setup apt archive ----------------- Merged Build-Depends: asciidoc-base, debhelper-compat (= 13), docbook-xml, docbook-xsl, gfortran, libmctc-lib-dev, libopenblas-dev, meson, pkg-config, xsltproc, build-essential, fakeroot Filtered Build-Depends: asciidoc-base, debhelper-compat (= 13), docbook-xml, docbook-xsl, gfortran, libmctc-lib-dev, libopenblas-dev, meson, pkg-config, xsltproc, build-essential, fakeroot dpkg-deb: building package 'sbuild-build-depends-main-dummy' in '/<>/apt_archive/sbuild-build-depends-main-dummy.deb'. Ign:1 copy:/<>/apt_archive ./ InRelease Get:2 copy:/<>/apt_archive ./ Release [957 B] Ign:3 copy:/<>/apt_archive ./ Release.gpg Get:4 copy:/<>/apt_archive ./ Sources [431 B] Get:5 copy:/<>/apt_archive ./ Packages [519 B] Fetched 1907 B in 0s (0 B/s) Reading package lists... Reading package lists... Install main build dependencies (apt-based resolver) ---------------------------------------------------- Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following packages were automatically installed and are no longer required: g++-12 libstdc++-12-dev Use 'apt autoremove' to remove them. The following additional packages will be installed: asciidoc-base asciidoc-common autoconf automake autopoint autotools-dev bsdextrautils debhelper debugedit dh-autoreconf dh-strip-nondeterminism docbook-xml docbook-xsl dwz file gettext gettext-base gfortran gfortran-13 groff-base intltool-debian libarchive-zip-perl libdebhelper-perl libdw1 libelf1 libexpat1 libfile-stripnondeterminism-perl libgfortran-13-dev libgfortran5 libicu72 libmagic-mgc libmagic1 libmctc-lib-dev libmctc-lib0 libopenblas-dev libopenblas-pthread-dev libopenblas0 libopenblas0-pthread libpipeline1 libpkgconf3 libpython3-stdlib libpython3.11-minimal libpython3.11-stdlib libsub-override-perl libtool libuchardet0 libxml2 libxml2-utils libxslt1.1 m4 man-db media-types meson ninja-build pkg-config pkgconf pkgconf-bin po-debconf python3 python3-distutils python3-lib2to3 python3-minimal python3-pkg-resources python3-setuptools python3.11 python3.11-minimal sgml-base sgml-data xml-core xsltproc Suggested packages: asciidoc-doc docbook-utils source-highlight autoconf-archive gnu-standards autoconf-doc dh-make docbook docbook-dsssl docbook-defguide dbtoepub docbook-xsl-doc-html | docbook-xsl-doc-pdf | docbook-xsl-doc-text | docbook-xsl-doc docbook-xsl-saxon fop libsaxon-java libxalan2-java libxslthl-java xalan gettext-doc libasprintf-dev libgettextpo-dev gfortran-multilib gfortran-doc gfortran-13-multilib gfortran-13-doc libcoarrays-dev groff libtool-doc gcj-jdk m4-doc apparmor less www-browser libmail-box-perl python3-doc python3-tk python3-venv python-setuptools-doc python3.11-venv python3.11-doc binfmt-support sgml-base-doc perlsgml w3-recs opensp Recommended packages: xmlto curl | wget | lynx libarchive-cpio-perl libltdl-dev libmail-sendmail-perl The following NEW packages will be installed: asciidoc-base asciidoc-common autoconf automake autopoint autotools-dev bsdextrautils debhelper debugedit dh-autoreconf dh-strip-nondeterminism docbook-xml docbook-xsl dwz file gettext gettext-base gfortran gfortran-13 groff-base intltool-debian libarchive-zip-perl libdebhelper-perl libdw1 libelf1 libexpat1 libfile-stripnondeterminism-perl libgfortran-13-dev libgfortran5 libicu72 libmagic-mgc libmagic1 libmctc-lib-dev libmctc-lib0 libopenblas-dev libopenblas-pthread-dev libopenblas0 libopenblas0-pthread libpipeline1 libpkgconf3 libpython3-stdlib libpython3.11-minimal libpython3.11-stdlib libsub-override-perl libtool libuchardet0 libxml2 libxml2-utils libxslt1.1 m4 man-db media-types meson ninja-build pkg-config pkgconf pkgconf-bin po-debconf python3 python3-distutils python3-lib2to3 python3-minimal python3-pkg-resources python3-setuptools python3.11 python3.11-minimal sbuild-build-depends-main-dummy sgml-base sgml-data xml-core xsltproc 0 upgraded, 71 newly installed, 0 to remove and 0 not upgraded. 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installed Fetched 91.3 MB in 13s (6921 kB/s) Selecting previously unselected package libpython3.11-minimal:s390x. 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Unpacking sbuild-build-depends-main-dummy (0.invalid.0) ... Setting up media-types (10.1.0) ... Setting up libpipeline1:s390x (1.5.7-1) ... Setting up libicu72:s390x (72.1-3ubuntu2) ... Setting up bsdextrautils (2.38.1-5ubuntu2) ... Setting up libmagic-mgc (1:5.44-3) ... Setting up libarchive-zip-perl (1.68-1) ... Setting up libpython3.11-stdlib:s390x (3.11.4-1) ... Setting up libdebhelper-perl (13.11.4ubuntu3) ... Setting up libmagic1:s390x (1:5.44-3) ... Setting up gettext-base (0.21-13) ... Setting up m4 (1.4.19-3) ... Setting up file (1:5.44-3) ... Setting up ninja-build (1.11.1-1) ... Setting up autotools-dev (20220109.1) ... Setting up libpkgconf3:s390x (1.8.1-2) ... Setting up autopoint (0.21-13) ... Setting up pkgconf-bin (1.8.1-2) ... Setting up libgfortran5:s390x (13.2.0-1ubuntu1) ... Setting up autoconf (2.71-3) ... Setting up libuchardet0:s390x (0.0.7-1build2) ... Setting up libsub-override-perl (0.09-4) ... Setting up sgml-base (1.31) ... Setting up libgfortran-13-dev:s390x (13.2.0-1ubuntu1) ... Setting up libelf1:s390x (0.189-4) ... Setting up libxml2:s390x (2.9.14+dfsg-1.3) ... Setting up libpython3-stdlib:s390x (3.11.4-5) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up libfile-stripnondeterminism-perl (1.13.1-1) ... Setting up python3.11 (3.11.4-1) ... Setting up libdw1:s390x (0.189-4) ... Setting up gettext (0.21-13) ... Setting up libopenblas0-pthread:s390x (0.3.23+ds-3) ... update-alternatives: using /usr/lib/s390x-linux-gnu/openblas-pthread/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode update-alternatives: using /usr/lib/s390x-linux-gnu/openblas-pthread/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode update-alternatives: using /usr/lib/s390x-linux-gnu/openblas-pthread/libopenblas.so.0 to provide /usr/lib/s390x-linux-gnu/libopenblas.so.0 (libopenblas.so.0-s390x-linux-gnu) in auto mode Setting up libtool (2.4.7-7) ... Setting up python3 (3.11.4-5) ... Setting up pkgconf:s390x (1.8.1-2) ... Setting up intltool-debian (0.35.0+20060710.6) ... Setting up dh-autoreconf (20) ... Setting up asciidoc-common (10.2.0-2) ... Setting up gfortran-13 (13.2.0-1ubuntu1) ... Setting up pkg-config:s390x (1.8.1-2) ... Setting up libmctc-lib0 (0.3.1-3) ... Setting up dh-strip-nondeterminism (1.13.1-1) ... Setting up dwz (0.15-1) ... Setting up libopenblas0:s390x (0.3.23+ds-3) ... Setting up groff-base (1.23.0-2) ... Setting up xml-core (0.18+nmu1) ... Setting up libxslt1.1:s390x (1.1.35-1) ... Setting up debugedit (1:5.0-5) ... Setting up libxml2-utils (2.9.14+dfsg-1.3) ... Setting up python3-lib2to3 (3.11.4-1) ... Setting up python3-pkg-resources (68.0.0-1) ... Setting up python3-distutils (3.11.4-1) ... Setting up libopenblas-pthread-dev:s390x (0.3.23+ds-3) ... update-alternatives: using /usr/lib/s390x-linux-gnu/openblas-pthread/libblas.so to provide /usr/lib/s390x-linux-gnu/libblas.so (libblas.so-s390x-linux-gnu) in auto mode update-alternatives: using /usr/lib/s390x-linux-gnu/openblas-pthread/liblapack.so to provide /usr/lib/s390x-linux-gnu/liblapack.so (liblapack.so-s390x-linux-gnu) in auto mode update-alternatives: using /usr/lib/s390x-linux-gnu/openblas-pthread/libopenblas.so to provide /usr/lib/s390x-linux-gnu/libopenblas.so (libopenblas.so-s390x-linux-gnu) in auto mode Setting up libmctc-lib-dev (0.3.1-3) ... Setting up python3-setuptools (68.0.0-1) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up xsltproc (1.1.35-1) ... Setting up meson (1.2.0-1ubuntu1) ... Setting up man-db (2.11.2-3) ... Not building database; man-db/auto-update is not 'true'. Created symlink /etc/systemd/system/timers.target.wants/man-db.timer → /lib/systemd/system/man-db.timer. Setting up gfortran (4:13.1.0-4ubuntu2) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode Setting up libopenblas-dev:s390x (0.3.23+ds-3) ... Setting up debhelper (13.11.4ubuntu3) ... Processing triggers for libc-bin (2.37-0ubuntu2) ... Processing triggers for systemd (253.5-1ubuntu1) ... Processing triggers for sgml-base (1.31) ... Setting up docbook-xsl (1.79.2+dfsg-2) ... Setting up sgml-data (2.0.11+nmu1) ... Setting up asciidoc-base (10.2.0-2) ... Processing triggers for sgml-base (1.31) ... Setting up docbook-xml (4.5-12) ... Processing triggers for sgml-base (1.31) ... Setting up sbuild-build-depends-main-dummy (0.invalid.0) ... +------------------------------------------------------------------------------+ | Check architectures | +------------------------------------------------------------------------------+ Arch check ok (s390x included in any) +------------------------------------------------------------------------------+ | Build environment | +------------------------------------------------------------------------------+ Kernel: Linux 5.4.0-155-generic #172-Ubuntu SMP Fri Jul 7 16:09:38 UTC 2023 s390x (s390x) Toolchain package versions: binutils_2.41-3ubuntu1 dpkg-dev_1.21.22ubuntu1 g++-12_12.3.0-7ubuntu2 g++-13_13.2.0-1ubuntu1 gcc-12_12.3.0-7ubuntu2 gcc-13_13.2.0-1ubuntu1 libc6-dev_2.37-0ubuntu2 libstdc++-12-dev_12.3.0-7ubuntu2 libstdc++-13-dev_13.2.0-1ubuntu1 libstdc++6_13.2.0-1ubuntu1 linux-libc-dev_6.3.0-7.7 Package versions: adduser_3.137ubuntu1 advancecomp_2.5-1 apt_2.7.3 asciidoc-base_10.2.0-2 asciidoc-common_10.2.0-2 autoconf_2.71-3 automake_1:1.16.5-1.3 autopoint_0.21-13 autotools-dev_20220109.1 base-files_13ubuntu1 base-passwd_3.6.1 bash_5.2.15-2ubuntu1 binutils_2.41-3ubuntu1 binutils-common_2.41-3ubuntu1 binutils-s390x-linux-gnu_2.41-3ubuntu1 bsdextrautils_2.38.1-5ubuntu2 bsdutils_1:2.38.1-5ubuntu2 build-essential_12.10ubuntu1 bzip2_1.0.8-5build1 ca-certificates_20230311ubuntu1 coreutils_9.1-1ubuntu2 cpp_4:13.1.0-4ubuntu2 cpp-12_12.3.0-7ubuntu2 cpp-13_13.2.0-1ubuntu1 dash_0.5.12-6ubuntu1 debconf_1.5.82 debhelper_13.11.4ubuntu3 debianutils_5.8-1 debugedit_1:5.0-5 dh-autoreconf_20 dh-strip-nondeterminism_1.13.1-1 diffutils_1:3.8-4 docbook-xml_4.5-12 docbook-xsl_1.79.2+dfsg-2 dpkg_1.21.22ubuntu1 dpkg-dev_1.21.22ubuntu1 dwz_0.15-1 e2fsprogs_1.47.0-2ubuntu1 fakeroot_1.32.1-1 file_1:5.44-3 findutils_4.9.0-5 g++_4:13.1.0-4ubuntu2 g++-12_12.3.0-7ubuntu2 g++-13_13.2.0-1ubuntu1 gcc_4:13.1.0-4ubuntu2 gcc-12_12.3.0-7ubuntu2 gcc-12-base_12.3.0-7ubuntu2 gcc-13_13.2.0-1ubuntu1 gcc-13-base_13.2.0-1ubuntu1 gettext_0.21-13 gettext-base_0.21-13 gfortran_4:13.1.0-4ubuntu2 gfortran-13_13.2.0-1ubuntu1 gpg_2.2.40-1.1ubuntu1 gpg-agent_2.2.40-1.1ubuntu1 gpgconf_2.2.40-1.1ubuntu1 gpgv_2.2.40-1.1ubuntu1 grep_3.11-2 groff-base_1.23.0-2 gzip_1.12-1ubuntu1 hostname_3.23+nmu1ubuntu1 init_1.65.2ubuntu1 init-system-helpers_1.65.2ubuntu1 intltool-debian_0.35.0+20060710.6 libacl1_2.3.1-3 libapparmor1_3.0.8-1ubuntu4 libapt-pkg6.0_2.7.3 libarchive-zip-perl_1.68-1 libargon2-1_0~20190702+dfsg-3 libasan8_13.2.0-1ubuntu1 libassuan0_2.5.5-5 libatomic1_13.2.0-1ubuntu1 libattr1_1:2.5.1-4 libaudit-common_1:3.1.1-1 libaudit1_1:3.1.1-1 libbinutils_2.41-3ubuntu1 libblkid1_2.38.1-5ubuntu2 libbz2-1.0_1.0.8-5build1 libc-bin_2.37-0ubuntu2 libc-dev-bin_2.37-0ubuntu2 libc6_2.37-0ubuntu2 libc6-dev_2.37-0ubuntu2 libcap-ng0_0.8.3-1build2 libcap2_1:2.66-4ubuntu1 libcc1-0_13.2.0-1ubuntu1 libcom-err2_1.47.0-2ubuntu1 libcrypt-dev_1:4.4.36-2 libcrypt1_1:4.4.36-2 libcryptsetup12_2:2.6.1-4ubuntu1 libctf-nobfd0_2.41-3ubuntu1 libctf0_2.41-3ubuntu1 libdb5.3_5.3.28+dfsg2-2 libdebconfclient0_0.270ubuntu1 libdebhelper-perl_13.11.4ubuntu3 libdevmapper1.02.1_2:1.02.185-2ubuntu1 libdpkg-perl_1.21.22ubuntu1 libdw1_0.189-4 libelf1_0.189-4 libexpat1_2.5.0-2 libext2fs2_1.47.0-2ubuntu1 libfakeroot_1.32.1-1 libfdisk1_2.38.1-5ubuntu2 libffi8_3.4.4-1 libfile-stripnondeterminism-perl_1.13.1-1 libgcc-12-dev_12.3.0-7ubuntu2 libgcc-13-dev_13.2.0-1ubuntu1 libgcc-s1_13.2.0-1ubuntu1 libgcrypt20_1.10.2-2ubuntu1 libgdbm-compat4_1.23-3 libgdbm6_1.23-3 libgfortran-13-dev_13.2.0-1ubuntu1 libgfortran5_13.2.0-1ubuntu1 libgmp10_2:6.3.0+dfsg-2ubuntu3 libgnutls30_3.7.9-2ubuntu1 libgomp1_13.2.0-1ubuntu1 libgpg-error0_1.46-1 libgssapi-krb5-2_1.20.1-2 libhogweed6_3.9.1-2 libicu72_72.1-3ubuntu2 libidn2-0_2.3.4-1 libip4tc2_1.8.9-2ubuntu2 libisl23_0.26-3 libitm1_13.2.0-1ubuntu1 libjansson4_2.14-2 libjson-c5_0.16-2 libk5crypto3_1.20.1-2 libkeyutils1_1.6.3-2 libkmod2_30+20230519-1ubuntu2 libkrb5-3_1.20.1-2 libkrb5support0_1.20.1-2 liblockfile-bin_1.17-1build2 liblockfile1_1.17-1build2 liblz4-1_1.9.4-1 liblzma5_5.4.1-0.2 libmagic-mgc_1:5.44-3 libmagic1_1:5.44-3 libmctc-lib-dev_0.3.1-3 libmctc-lib0_0.3.1-3 libmd0_1.1.0-1 libmount1_2.38.1-5ubuntu2 libmpc3_1.3.1-1 libmpfr6_4.2.0-1 libncurses6_6.4+20230625-2 libncursesw6_6.4+20230625-2 libnettle8_3.9.1-2 libnpth0_1.6-3build2 libnsl-dev_1.3.0-2build2 libnsl2_1.3.0-2build2 libopenblas-dev_0.3.23+ds-3 libopenblas-pthread-dev_0.3.23+ds-3 libopenblas0_0.3.23+ds-3 libopenblas0-pthread_0.3.23+ds-3 libp11-kit0_0.24.1-2ubuntu1 libpam-modules_1.5.2-6ubuntu1 libpam-modules-bin_1.5.2-6ubuntu1 libpam-runtime_1.5.2-6ubuntu1 libpam0g_1.5.2-6ubuntu1 libpcre2-8-0_10.42-2 libperl5.36_5.36.0-7ubuntu1 libpipeline1_1.5.7-1 libpkgconf3_1.8.1-2 libpng16-16_1.6.40-1 libproc2-0_2:4.0.3-1ubuntu1 libprocps8_2:3.3.17-7ubuntu1 libpython3-stdlib_3.11.4-5 libpython3.11-minimal_3.11.4-1 libpython3.11-stdlib_3.11.4-1 libreadline8_8.2-1.3 libseccomp2_2.5.4-1ubuntu3 libselinux1_3.5-1 libsemanage-common_3.5-1 libsemanage2_3.5-1 libsepol2_3.5-1 libsframe1_2.41-3ubuntu1 libsmartcols1_2.38.1-5ubuntu2 libsqlite3-0_3.42.0-1 libss2_1.47.0-2ubuntu1 libssl3_3.0.10-1ubuntu1 libstdc++-12-dev_12.3.0-7ubuntu2 libstdc++-13-dev_13.2.0-1ubuntu1 libstdc++6_13.2.0-1ubuntu1 libsub-override-perl_0.09-4 libsystemd-shared_253.5-1ubuntu1 libsystemd0_253.5-1ubuntu1 libtasn1-6_4.19.0-3 libtinfo6_6.4+20230625-2 libtirpc-common_1.3.3+ds-1 libtirpc-dev_1.3.3+ds-1 libtirpc3_1.3.3+ds-1 libtool_2.4.7-7 libubsan1_13.2.0-1ubuntu1 libuchardet0_0.0.7-1build2 libudev1_253.5-1ubuntu1 libunistring2_1.0-2 libuuid1_2.38.1-5ubuntu2 libxml2_2.9.14+dfsg-1.3 libxml2-utils_2.9.14+dfsg-1.3 libxslt1.1_1.1.35-1 libxxhash0_0.8.1-1 libzstd1_1.5.5+dfsg2-1ubuntu2 linux-libc-dev_6.3.0-7.7 lockfile-progs_0.1.19build1 login_1:4.13+dfsg1-1ubuntu1 logsave_1.47.0-2ubuntu1 lsb-base_11.6 lto-disabled-list_41 m4_1.4.19-3 make_4.3-4.1build1 man-db_2.11.2-3 mawk_1.3.4.20230730-1 media-types_10.1.0 meson_1.2.0-1ubuntu1 mount_2.38.1-5ubuntu2 ncurses-base_6.4+20230625-2 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util-linux-extra_2.38.1-5ubuntu2 xml-core_0.18+nmu1 xsltproc_1.1.35-1 xz-utils_5.4.1-0.2 zlib1g_1:1.2.13.dfsg-1ubuntu5 +------------------------------------------------------------------------------+ | Build | +------------------------------------------------------------------------------+ Unpack source ------------- -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA512 Format: 3.0 (quilt) Source: xtb Binary: libxtb-dev, libxtb6, xtb Architecture: any Version: 6.6.1-1 Maintainer: Debichem Team Uploaders: Andrius Merkys , Homepage: https://github.com/grimme-lab/xtb Standards-Version: 4.6.2 Vcs-Browser: https://salsa.debian.org/debichem-team/xtb Vcs-Git: https://salsa.debian.org/debichem-team/xtb.git Build-Depends: asciidoc-base, debhelper-compat (= 13), docbook-xml, docbook-xsl, gfortran, libmctc-lib-dev, libopenblas-dev, meson, pkg-config, xsltproc Package-List: libxtb-dev deb libdevel optional arch=any libxtb6 deb libs optional arch=any xtb deb science optional arch=any Checksums-Sha1: 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meson.build-Fix-reproducible-builds-by-using-SOURCE_.patch dpkg-source: info: applying increase-test-tolerance.patch Check disk space ---------------- Sufficient free space for build User Environment ---------------- APT_CONFIG=/var/lib/sbuild/apt.conf DEB_BUILD_OPTIONS=parallel=4 HOME=/sbuild-nonexistent LANG=C.UTF-8 LC_ALL=C.UTF-8 LOGNAME=buildd PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games SCHROOT_ALIAS_NAME=build-PACKAGEBUILD-26486612 SCHROOT_CHROOT_NAME=build-PACKAGEBUILD-26486612 SCHROOT_COMMAND=env SCHROOT_GID=2501 SCHROOT_GROUP=buildd SCHROOT_SESSION_ID=build-PACKAGEBUILD-26486612 SCHROOT_UID=2001 SCHROOT_USER=buildd SHELL=/bin/sh TERM=unknown USER=buildd V=1 dpkg-buildpackage ----------------- Command: dpkg-buildpackage -us -uc -mLaunchpad Build Daemon -B -rfakeroot dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.6.1-1 dpkg-buildpackage: info: source distribution unstable dpkg-source --before-build . dpkg-buildpackage: info: host architecture s390x debian/rules clean dh clean --buildsystem meson dh_auto_clean -O--buildsystem=meson dh_autoreconf_clean -O--buildsystem=meson dh_clean -O--buildsystem=meson debian/rules binary-arch dh binary-arch --buildsystem meson dh_update_autotools_config -a -O--buildsystem=meson dh_autoreconf -a -O--buildsystem=meson dh_auto_configure -a -O--buildsystem=meson cd obj-s390x-linux-gnu && LC_ALL=C.UTF-8 meson setup .. --wrap-mode=nodownload --buildtype=plain --prefix=/usr --sysconfdir=/etc --localstatedir=/var --libdir=lib/s390x-linux-gnu The Meson build system Version: 1.2.0 Source dir: /<> Build dir: /<>/obj-s390x-linux-gnu Build type: native build Project name: xtb Project version: 6.6.1 Fortran compiler for the host machine: gfortran (gcc 13.2.0 "GNU Fortran (Ubuntu 13.2.0-1ubuntu1) 13.2.0") Fortran linker for the host machine: gfortran ld.bfd 2.41 C compiler for the host machine: cc (gcc 13.2.0 "cc (Ubuntu 13.2.0-1ubuntu1) 13.2.0") C linker for the host machine: cc ld.bfd 2.41 Host machine cpu family: s390x Host machine cpu: s390x Program git found: NO Program python3 found: YES (/usr/bin/python3) WARNING: You should add the boolean check kwarg to the run_command call. It currently defaults to false, but it will default to true in future releases of meson. See also: https://github.com/mesonbuild/meson/issues/9300 Configuring xtb_version.fh using configuration Found pkg-config: /usr/bin/pkg-config (1.8.1) Run-time dependency lapack found: YES 0.3.23+ds Run-time dependency blas found: YES 0.3.23+ds Run-time dependency OpenMP found: YES 4.5 Run-time dependency threads found: YES Run-time dependency mctc-lib found: YES 0.3.1 Did not find CMake 'cmake' Found CMake: NO Run-time dependency tblite found: NO (tried pkgconfig and cmake) Looking for a fallback subproject for the dependency tblite Automatic wrap-based subproject downloading is disabled Subproject tblite is buildable: NO (disabling) Dependency tblite from subproject tblite found: NO (subproject failed to configure) Program asciidoctor found: NO Configuring config_env.bash using configuration Configuring config_env.csh using configuration Configuring xtb.pc using configuration Configuring xtb.tcl using configuration Run-time dependency test-drive found: NO (tried pkgconfig and cmake) Looking for a fallback subproject for the dependency test-drive Automatic wrap-based subproject downloading is disabled Subproject test-drive is buildable: NO (disabling) Dependency test-drive from subproject test-drive found: NO (subproject failed to configure) Build targets in project: 4 xtb 6.6.1 Subprojects tblite : NO Automatic wrap-based subproject downloading is disabled test-drive : NO Automatic wrap-based subproject downloading is disabled User defined options buildtype : plain libdir : lib/s390x-linux-gnu localstatedir: /var prefix : /usr sysconfdir : /etc wrap_mode : nodownload Found ninja-1.11.1 at /usr/bin/ninja dh_auto_build -a -O--buildsystem=meson cd obj-s390x-linux-gnu && LC_ALL=C.UTF-8 ninja -j4 -v [1/315] cc -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -Wformat -Werror=format-security -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.6.1.p/src_mctc_signal.c.o -MF libxtb.so.6.6.1.p/src_mctc_signal.c.o.d -o libxtb.so.6.6.1.p/src_mctc_signal.c.o -c ../src/mctc/signal.c [2/315] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /<>/obj-s390x-linux-gnu/xtb.p/xtb-deps.json [3/315] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.6.1.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -Wformat -Werror=format-security -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c [4/315] /usr/bin/meson --internal depscan libxtb.so.6.6.1.p/xtb.dat libxtb.so.6.6.1.p/depscan.dd /<>/obj-s390x-linux-gnu/libxtb.so.6.6.1.p/xtb-deps.json [5/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_version.f90.o -c ../src/api/version.f90 [6/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f ../src/gfnff/math.f:61:14: 61 | , rab,rbc,thab,thbc,valijk, | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:61:18: 61 | , rab,rbc,thab,thbc,valijk, | 1 Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:62:30: 62 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] [7/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 [8/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:31:24: 31 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_rab.f:31:27: 31 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_rab.f:18:35: 18 | subroutine gfnffdrab(n,at,xyz,cn,dcn,nsrb,srblist,rab,grab) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_rab.f:184:24: 184 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_rab.f:184:27: 184 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_rab.f:184:15: 184 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] [9/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 [10/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 [11/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 [12/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 [13/315] cc -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -Wformat -Werror=format-security -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c ../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: ../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] 554 | if( cycle >= MaxOptCycles ) | ^~ ../symmetry/symmetry_i.c:556:9: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the ‘if’ 556 | printf( " optimization completed after %d cycles with f = %g\n", cycle, f ) ; | ^~~~~~ ../symmetry/symmetry_i.c: In function ‘init_axis_parameters’: ../symmetry/symmetry_i.c:1055:12: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] 1055 | else if( axis->direction[1] <= 0 ) | ^ ../symmetry/symmetry_i.c:1052:3: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] 1052 | if( axis->direction[0] <= 0 ) | ^ ../symmetry/symmetry_i.c: In function ‘find_improper_axes’: ../symmetry/symmetry_i.c:1409:1: warning: multi-line comment [-Wcomment] 1409 | //#pragma omp parallel for private(i,j,k, axis) \ | ^ ../symmetry/symmetry_i.c: In function ‘identify_point_group’: ../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] 1691 | int j ; | ^ [14/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 [15/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 [16/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 [17/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 [18/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 [19/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 [20/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 [21/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 [22/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 [23/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 [24/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 [25/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 [26/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 [27/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 [28/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 [29/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 [30/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 [31/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 ../src/mctc/resize.f90:121:27: 121 | integer :: length, order, currentLength | 1 Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] ../src/mctc/resize.f90: In function ‘__xtb_mctc_resize_MOD_resizechar’: ../src/mctc/resize.f90:84:42: warning: ‘.tmp’ is used uninitialized [-Wuninitialized] 84 | character(len=:), allocatable :: tmp(:) | ^ ../src/mctc/resize.f90:144:25: note: ‘.tmp’ was declared here 144 | end subroutine resizeReal | ^ [32/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 [33/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 [34/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 [35/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 [36/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 [37/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 [38/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 [39/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 [40/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 [41/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 [42/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 [43/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 [44/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 [45/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 ../src/mctc/blas/wrap3.f90:77:41: 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) | 1 Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] ../src/mctc/blas/wrap3.f90:61:31: 61 | character(len=1) :: tra, trb | 1 Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] [46/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 ../src/mctc/mctc_timings.f90:138:28: 138 | character(len=8) :: date | 1 Warning: Unused variable ‘date’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:139:28: 139 | character(len=10) :: time | 1 Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:141:34: 141 | character(len=31) :: timestring | 1 Warning: Unused variable ‘timestring’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:142:30: 142 | integer(int64) :: values(8) | 1 Warning: Unused variable ‘values’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:140:28: 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] [47/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 [48/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 [49/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 [50/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 [51/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 ../src/mctc/mctc_filetools.f90:140:38: 140 | character(len=:),allocatable :: tmp | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [52/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 [53/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 [54/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 [55/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 [56/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 ../src/mctc/mctc_strings.f90:282:13: 282 | if(abs(rnum)>huge(inum)) then | 1 Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] ../src/mctc/mctc_strings.f90:263:5: 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] [57/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 ../src/solv/cm5.f90:34:25: 34 | real(wp) :: dist,bkk,bkkd,bkkda | 1 Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] [58/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_born.f90.o -c ../src/solv/born.f90 ../src/solv/born.f90:141:34: 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | 1 Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] ../src/solv/born.f90:70:27: 70 | real(wp) :: th, ch, alpi, beti, gami | 1 Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] ../src/solv/born.f90:70:33: 70 | real(wp) :: th, ch, alpi, beti, gami | 1 Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] ../src/solv/born.f90:70:39: 70 | real(wp) :: th, ch, alpi, beti, gami | 1 Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] In function ‘__xtb_solv_born_MOD_compute_psi’, inlined from ‘__xtb_solv_born_MOD_compute_bornr’ at ../src/solv/born.f90:72:71: ../src/solv/born.f90:305:48: warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 | ^ ../src/solv/born.f90: In function ‘__xtb_solv_born_MOD_compute_bornr’: ../src/solv/born.f90:141:38: note: ‘r1’ was declared here 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | ^ [59/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 ../src/solv/sasa.f90:156:21: 156 | real(wp) :: uj,uj3,ah3uj2 | 1 Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] ../src/solv/sasa.f90:76:22: 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/solv/sasa.f90:76:40: 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] [60/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 [61/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 ../src/solv/kernel.f90:731:31: 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp | 1 Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:677:30: 677 | real(wp) :: aa, r2, gg, arg, bp | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:678:28: 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb | 1 Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:677:25: 677 | real(wp) :: aa, r2, gg, arg, bp | 1 Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:672:24: 672 | integer :: i, j, nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:618:30: 618 | real(wp) :: aa, r2, gg, arg, bp | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:618:34: 618 | real(wp) :: aa, r2, gg, arg, bp | 1 Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:613:24: 613 | integer :: i, j, nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:527:26: 527 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:33: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:525:33: 525 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:527:22: 527 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:525:24: 525 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:527:17: 527 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:520:19: 520 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:520:23: 520 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:526:52: 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:24: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:28: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:20: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:423:26: 423 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:33: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:421:33: 421 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:416:19: 416 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:416:23: 416 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:24: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:28: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:20: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:311:54: 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) | 1 Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:310:61: 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb | 1 Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:36: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:208:37: 208 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:210:23: 210 | real(wp) :: gg, expa | 1 Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:208:26: 208 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:210:17: 210 | real(wp) :: gg, expa | 1 Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:204:21: 204 | integer :: i, j, k, nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:204:26: 204 | integer :: i, j, k, nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:209:65: 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg | 1 Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:25: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:30: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:20: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:36: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:100:37: 100 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:101:40: 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg | 1 Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:100:32: 100 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:96:21: 96 | integer :: i, j, k, nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:96:26: 96 | integer :: i, j, k, nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:25: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:30: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:20: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] [62/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 ../src/solv/input.F90:90:0: 90 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & | Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] [63/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 [64/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer | 1 Warning: Unused variable ‘buffer’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:349:34: 349 | integer, allocatable :: list(:) | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:350:26: 350 | integer :: pos, last, n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:274:15: 274 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:256:15: 256 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:248:15: 248 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:230:15: 230 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:165:76: 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘iomsg’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:165:53: 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:165:61: 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:153:54: 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:153:62: 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:153:35: 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_write_formatted’ defined but not used [-Wunused-function] ../src/type/atomlist.f90:165:34: 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] [65/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 [66/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 [67/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 [68/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 ../src/solv/ddcosmo/core.f90:803:6: 803 | VS=cthe | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/solv/ddcosmo/core.f90:1395:48: 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 | 1 Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:1395:56: 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 | 1 Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:1395:64: 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 | 1 Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:1242:38: 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:38: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:18: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:17: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:52: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:29: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:59: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:167:21: 167 | integer :: istatus | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:22: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:66: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:34: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:42: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:66: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:55: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:48: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:52: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:59: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:1133:17: 1133 | subroutine header(self) | ^ Warning: ‘header’ defined but not used [-Wunused-function] ../src/solv/ddcosmo/core.f90:1462:22: 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] [69/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 ../src/gfnff/topology.f90:152:0: 152 | function any(self) result(tf) | Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] [70/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 ../src/gfnff/gdisp0.f90:103:36: 103 | integer :: iat, ati, iref, icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:43:36: 43 | integer :: iat, ati, iref, icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:28:28: 28 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) | ^ Warning: ‘weight_references’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:147:24: 147 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) | ^ Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:349:43: 349 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) | ^ Warning: ‘pair_scale’ defined but not used [-Wunused-function] [71/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 ../src/gfnff/gfnff_param.f90:354:31: 354 | subroutine gfnff_set_param(n, gen, param) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] [72/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 ../src/gfnff/shake_module.f90:71:15: 71 | real*8 r, dev,dist,denom | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:66:20: 66 | real*8 vel(3) | 1 Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:64:22: 64 | real*8 virsh(3),tstep | 1 Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:32:35: 32 | subroutine init_shake(nat,at,xyz,topo) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/shake_module.f90:43:41: 43 | integer list(nat*(nat+1)/2),lin,ij | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:39:29: 39 | integer :: iat,jat,i,j,jmin | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:39:34: 39 | integer :: iat,jat,i,j,jmin | 1 Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:43:38: 43 | integer list(nat*(nat+1)/2),lin,ij | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:43:34: 43 | integer list(nat*(nat+1)/2),lin,ij | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:40:24: 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:40:28: 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:38:30: 38 | real*8 :: wbo(nat,nat) | 1 Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:40:33: 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] [73/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 ../src/solv/ddcosmo/solver.f90:532:26: 532 | integer :: iat, istatus | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/solver.f90:528:34: 528 | real(wp) function hnorm(ddCosmo, n, x) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/solv/ddcosmo/solver.f90:509:32: 509 | pure subroutine ldm1x(ddCosmo, n, x, y) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/solv/ddcosmo/solver.f90:466:30: 466 | integer :: iat, ig, istatus | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/solver.f90:459:28: 459 | subroutine lstarx(ddCosmo, n, x, y) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/solv/ddcosmo/solver.f90:425:26: 425 | integer :: iat, istatus | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/solver.f90:418:24: 418 | subroutine lx(ddCosmo, n, x, y) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/solv/ddcosmo/solver.f90:89:31: 89 | integer :: it, nmat, istatus, lenb | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] In function ‘__xtb_solv_ddcosmo_solver_MOD_diis’, inlined from ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’ at ../src/solv/ddcosmo/solver.f90:144:65: ../src/solv/ddcosmo/solver.f90:241:35: warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 241 | call makeb(n, nmat, ndiis, e, b) | ^ ../src/solv/ddcosmo/solver.f90: In function ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’: ../src/solv/ddcosmo/solver.f90:93:75: note: ‘bmat.dim[0].ubound’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ In function ‘__xtb_solv_ddcosmo_solver_MOD_diis’, inlined from ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’ at ../src/solv/ddcosmo/solver.f90:144:65: ../src/solv/ddcosmo/solver.f90:208:39: warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) | ^ ../src/solv/ddcosmo/solver.f90: In function ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’: ../src/solv/ddcosmo/solver.f90:93:75: note: ‘bmat.dim[1].stride’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ ../src/solv/ddcosmo/solver.f90:140:56: warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) | ^ ../src/solv/ddcosmo/solver.f90:93:63: note: ‘e_diis.dim[0].ubound’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ ../src/solv/ddcosmo/solver.f90:140:56: warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) | ^ ../src/solv/ddcosmo/solver.f90:93:63: note: ‘e_diis.dim[1].stride’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ In function ‘__xtb_solv_ddcosmo_solver_MOD_diis’, inlined from ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’ at ../src/solv/ddcosmo/solver.f90:144:65: ../src/solv/ddcosmo/solver.f90:208:36: warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) | ^ ../src/solv/ddcosmo/solver.f90: In function ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’: ../src/solv/ddcosmo/solver.f90:93:63: note: ‘e_diis.dim[1].ubound’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ [74/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_options.f90.o -c ../src/type/options.f90 [75/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_param.f90.o -c ../src/type/param.f90 [76/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 [77/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 [78/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 [79/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 ../src/type/timer.f90:175:23: 175 | msg = self%tag(i) | 1 Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] ../src/type/timer.f90:70:23: 70 | real(wp) :: time_cpu | 1 Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] ../src/type/timer.f90:71:24: 71 | real(wp) :: time_wall | 1 Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] [80/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 ../src/type/environment.f90:236:17: 236 | subroutine getLog(self, message) | 1 Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] ../src/type/environment.f90:245:22: 245 | logical :: isError0 | 1 Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] ../src/type/environment.f90:187:18: 187 | integer :: iLog | 1 Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] [81/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 [82/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_topology.f90.o -c ../src/type/topology.f90 ../src/type/topology.f90:122:31: 122 | integer :: pos, last, length | 1 Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] ../src/type/topology.f90:122:17: 122 | integer :: pos, last, length | 1 Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] [83/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 [84/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 ../src/coulomb/ewald.f90:389:36: 389 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] ../src/coulomb/ewald.f90:321:36: 321 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] ../src/coulomb/ewald.f90:239:36: 239 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] [85/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 ../src/solv/lebedev.f90:431:18: 431 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:410:18: 410 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:390:18: 390 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:373:18: 373 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:358:18: 358 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:344:16: 344 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:344:18: 344 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:332:16: 332 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:332:18: 332 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:322:16: 322 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:322:18: 322 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] [86/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 ../src/mctc/lapack/trf.f90:393:47: 393 | integer :: info, n, stat_alloc, stat_dealloc, nn | 1 Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] ../src/mctc/lapack/trf.f90:362:47: 362 | integer :: info, n, stat_alloc, stat_dealloc, nn | 1 Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] [87/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 [88/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 ../src/gfnff/frag_hess.f90:216:36: 216 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/frag_hess.f90:501:19: 51 | subroutine eigsort4(lab,ew,u) | 2 ...... 501 | subroutine eigsort4(lab,u,ew) | 1 Warning: INTENT mismatch in argument 'lab' between (1) and (2) ../src/gfnff/frag_hess.f90:361:47: 361 | integer :: i,j,ii,jj,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/frag_hess.f90:95:43: 95 | integer :: assigned_to_frag(nspin) | 1 Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] ../src/gfnff/frag_hess.f90:532:24: 532 | pure subroutine com(n,at,xyz,sum3) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [89/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 [90/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 [91/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 ../src/mctc/mctc_init.F90:21:7: 21 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [92/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 ../src/mctc/error.f90:69:29: 69 | subroutine xtb_wsigint(signal) bind(c) | 1 Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] ../src/mctc/error.f90:78:30: 78 | subroutine xtb_wsigterm(signal) bind(c) | 1 Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] [93/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 [94/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 [95/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 [96/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 [97/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_restart.F90.o -c ../src/type/restart.F90 [98/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 ../src/tblite/restart.F90:79:31: 79 | subroutine dumpRestart(env, chk, fname) | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:79:38: 79 | subroutine dumpRestart(env, chk, fname) | 1 Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:34:31: 34 | subroutine loadRestart(env, chk, fname, success) | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:34:38: 34 | subroutine loadRestart(env, chk, fname, success) | 1 Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:34:47: 34 | subroutine loadRestart(env, chk, fname, success) | 1 Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] [99/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 ../src/type/wignerseitzcell.f90:121:30: 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs | 1 Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] ../src/type/wignerseitzcell.f90:122:37: 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight | 1 Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] [100/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 [101/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 [102/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 [103/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 [104/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 [105/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 ../src/mctc/math.f90:171:17: 171 | integer i, j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] [106/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 ../src/solv/cosmo.f90:829:41: 829 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:804:18: 804 | real(wp) rcutn2, srcut2 | 1 Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:713:29: 713 | integer :: iat, ig, ii, c1, c2, cr | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:713:33: 713 | integer :: iat, ig, ii, c1, c2, cr | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:713:37: 713 | integer :: iat, ig, ii, c1, c2, cr | 1 Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:716:69: 716 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) | 1 Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:714:18: 714 | real(wp) :: fep | 1 Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:716:59: 716 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) | 1 Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:640:44: 640 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:640:48: 640 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:640:52: 640 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:644:36: 644 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1 Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:640:40: 640 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:640:26: 640 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:641:26: 641 | real(wp) :: tol, r_norm | 1 Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:644:47: 644 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1 Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:644:59: 644 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1 Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:543:44: 543 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:543:48: 543 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:543:52: 543 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:543:40: 543 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:544:26: 544 | real(wp) :: tol, r_norm | 1 Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:547:59: 547 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1 Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:395:27: 395 | real(wp) :: xx(1), esolv, keps | 1 Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:368:37: 368 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:368:52: 368 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:395:20: 395 | real(wp) :: xx(1), esolv, keps | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:368:42: 368 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:341:30: 341 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:341:35: 341 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:341:40: 341 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:283:39: 283 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:283:64: 283 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:241:27: 241 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:241:32: 241 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] [107/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 ../src/mctc/linalg.f90:232:109: 21 | use xtb_mctc_blas | 2 ...... 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) | 1 Warning: Mismatch in PURE attribute between (1) and (2) ../src/mctc/linalg.f90:306:34: 306 | real(dp),allocatable :: temp(:) | 1 Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] ../src/mctc/linalg.f90:271:34: 271 | real(sp),allocatable :: temp(:) | 1 Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] [108/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 ../src/anharmlib.f90:34:27: 34 | integer i,j,k,kk,mem,it1,it2,icall | 1 Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] ../src/anharmlib.f90: In function ‘__xtb_anharmlib_MOD_curveanal’: ../src/anharmlib.f90:82:45: warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) | ^ ../src/anharmlib.f90:34:23: note: ‘mem’ was declared here 34 | integer i,j,k,kk,mem,it1,it2,icall | ^ [109/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 [110/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:216:21: 216 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:200:35: 200 | pure subroutine approx_rab(n,at,xyz,cn,dcndr,nsrb,srblist,shift,rab,grab) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/approxrab.f90:163:17: 163 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:163:21: 163 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:162:19: 162 | integer :: i,j,k,m | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:162:21: 162 | integer :: i,j,k,m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:168:21: 168 | real(wp) :: ff,tmp | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:117:17: 117 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:117:21: 117 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:116:21: 116 | integer :: i,j,k,m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:98:39: 98 | pure subroutine pbc_approx_rab(n,at,xyz,cn,dcndr,dcndL,nsrb,srblist,shift, & | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] [111/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 ../src/xtb/data.f90:690:42: 690 | integer :: nElem, iZp, iSh, lAng, iKind | 1 Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] ../src/xtb/data.f90:619:35: 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] ../src/xtb/data.f90:368:36: 368 | subroutine writeInfo(self, unit, num) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] [112/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 ../src/basic_geo.f90:380:27: 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:380:32: 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:259:18: 259 | real(wp) rab,rbc,thab,thbc,valijk | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:259:22: 259 | real(wp) rab,rbc,thab,thbc,valijk | 1 Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:260:34: 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:102:41: 102 | real(wp) sinphi,cosphi,onenner,thab,thbc | 1 Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:102:46: 102 | real(wp) sinphi,cosphi,onenner,thab,thbc | 1 Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:107:51: 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] [113/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 [114/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 [115/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 ../src/xtb/gfn1.f90:710:27: 710 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:636:17: 636 | integer :: iZp, iSh, jSh | 1 Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:635:33: 635 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:635:27: 635 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:637:27: 637 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] [116/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 [117/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 ../src/bfgs.f90:131:37: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:131:50: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1 Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:131:44: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1 Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:105:28: 105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess) | 1 Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] ../src/bfgs.f90:131:31: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:37: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:50: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:44: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:19: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:20:26: 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) | 1 Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] ../src/bfgs.f90:48:31: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] [118/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 [119/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 ../src/gfnff/gfnff_ini2.f90:1609:23: 1609 | integer i,j,no,nc | 1 Warning: Unused variable ‘nc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1462:56: 1462 | integer i,ni,newi,j,newatom,tag,d,i1,ni1,iii,ii,jj,k,lin | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1326:30: 1326 | subroutine goedeckera(env,n,at,nb,pair,q,es,topo) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1349:28: 1349 | real(wp) :: tsqrt2pi,bohr | 1 Warning: Unused variable ‘bohr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1342:30: 1342 | integer :: m,i,j,k,l,ii,jj,kk | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1342:22: 1342 | integer :: m,i,j,k,l,ii,jj,kk | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1342:33: 1342 | integer :: m,i,j,k,l,ii,jj,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1342:24: 1342 | integer :: m,i,j,k,l,ii,jj,kk | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1343:20: 1343 | integer :: ij,lj | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1326:33: 1326 | subroutine goedeckera(env,n,at,nb,pair,q,es,topo) | 1 Warning: Unused dummy argument ‘nb’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1347:20: 1347 | real(wp) :: r2,r0 | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1346:27: 1346 | real(wp) :: gammij,sief1,sief2 | 1 Warning: Unused variable ‘sief1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1346:33: 1346 | real(wp) :: gammij,sief1,sief2 | 1 Warning: Unused variable ‘sief2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1298:24: 1298 | integer n,ii,k,j,m,i,sc1 | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1147:47: 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 | 1 Warning: Unused variable ‘a10’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1147:37: 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 | 1 Warning: Unused variable ‘a7’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1147:40: 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 | 1 Warning: Unused variable ‘a8’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1147:43: 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 | 1 Warning: Unused variable ‘a9’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1140:25: 1140 | subroutine getring36(n,at,nbin,a0_in,cout,irout) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1152:21: 1152 | real*8 w(n),av,sd | 1 Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1145:47: 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 Warning: Unused variable ‘i10’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1145:37: 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 Warning: Unused variable ‘i7’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1145:40: 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 Warning: Unused variable ‘i8’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1145:43: 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 Warning: Unused variable ‘i9’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1151:64: 1151 | integer adum1(0:n),adum2(0:n),kk,j,idum(maxr),same(maxr),k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1146:47: 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 Warning: Unused variable ‘n10’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1146:37: 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 Warning: Unused variable ‘n7’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1146:40: 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 Warning: Unused variable ‘n8’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1146:43: 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 Warning: Unused variable ‘n9’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1152:24: 1152 | real*8 w(n),av,sd | 1 Warning: Unused variable ‘sd’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1128:17: 1128 | integer ati,atj | 1 Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1128:21: 1128 | integer ati,atj | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1122:39: 1122 | subroutine hbonds(i,j,ci,cj,param,topo) | 1 Warning: Unused dummy argument ‘param’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1065:28: 1065 | subroutine gfnff_hbset0(n,at,xyz,sqrab,topo,nhb1,nhb2,nxb,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1079:25: 1079 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1065:32: 1065 | subroutine gfnff_hbset0(n,at,xyz,sqrab,topo,nhb1,nhb2,nxb,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:818:27: 818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:818:65: 818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:830:25: 830 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:818:31: 818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:770:26: 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:770:73: 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:783:25: 783 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:770:30: 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:697:27: 697 | subroutine gfnff_hbset(n,at,xyz,sqrab,topo,nlist,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:709:25: 709 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:440:32: 440 | subroutine ringsatom(n,i,c,s,rings) | 1 Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:442:21: 442 | integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1 | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:442:53: 442 | integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1 | 1 Warning: Unused variable ‘rings1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:58:20: 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:53:25: 53 | logical etacoord,da,strange_iat,metal_iat | 1 Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:58:22: 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:56:67: 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘hc_crit’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:56:17: 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:56:29: 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:53:47: 53 | logical etacoord,da,strange_iat,metal_iat | 1 Warning: Unused variable ‘metal_iat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:56:26: 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:56:79: 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘nnf’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:58:14: 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:53:37: 53 | logical etacoord,da,strange_iat,metal_iat | 1 Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable] [120/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 [121/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_broyden.f90.o -c ../src/broyden.f90 ../src/broyden.f90:42:14: 42 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/broyden.f90:62:18: 62 | real(wp) tmp(n) | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [122/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 ../src/solv/gbsa.f90:1136:18: 1136 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:17: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1098:26: 1098 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:45: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:33: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:48: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:33: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:20: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:30: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:36: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:42: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1101:20: 1101 | real(wp) :: dr(3),r | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1098:22: 1098 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:25: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:24: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:29: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1098:17: 1098 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1100:21: 1100 | real(wp) :: grddbi,grddbj | 1 Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1100:28: 1100 | real(wp) :: grddbi,grddbj | 1 Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1091:15: 1091 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1091:17: 1091 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1091:19: 1091 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1092:16: 1092 | integer :: kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1091:23: 1091 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:52: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:17: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1101:22: 1101 | real(wp) :: dr(3),r | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:24: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:28: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:20: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:20: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1033:40: 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:1012:26: 1012 | real(wp) :: hbed, dhbed | 1 Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:24: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1012:19: 1012 | real(wp) :: hbed, dhbed | 1 Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1011:17: 1011 | integer :: iz, nhb | 1 Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1015:16: 1015 | integer :: j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1011:22: 1011 | integer :: iz, nhb | 1 Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1013:34: 1013 | real(wp) :: smaxd, sasad, sasaw | 1 Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:18: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:36: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:32: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:28: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1016:23: 1016 | real(wp) :: wbh, wah | 1 Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1016:18: 1016 | real(wp) :: wbh, wah | 1 Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:932:49: 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:948:18: 948 | real(wp) rcutn2, lrcut2, srcut2 | 1 Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:851:18: 851 | real(wp) rcutn2, lrcut2, srcut2 | 1 Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:603:32: 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:603:37: 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:603:52: 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:555:35: 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:555:45: 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:528:30: 528 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:528:40: 528 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:498:29: 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:498:39: 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:498:64: 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:448:34: 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:448:39: 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:448:44: 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:220:29: 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] [123/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 ../src/constrain_pot.f90:284:54: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:42: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:47: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:52: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:265:38: 265 | subroutine constrain_dihedral(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:282:13: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:283:13: 283 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:58: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:68: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:50: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:66: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:58: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:50: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:32: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:21: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:283:52: 283 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2 | 1 Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:283:57: 283 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2 | 1 Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:13: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:16: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:19: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:61: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:62: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expo’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:69: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expom1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:283:47: 283 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2 | 1 Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:28: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ffc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:24: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:40: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ra’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:18: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:46: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:23: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:17: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:38: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:44: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:53: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:25: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:31: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:37: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:29: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:16: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:35: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vab’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:22: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:28: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:42: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vcb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:66: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:34: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:57: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘z0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:54: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:42: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:47: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:52: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:208:35: 208 | subroutine constrain_angle(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:224:68: 224 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:17: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:24: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:31: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:38: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:21: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:13: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:16: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:19: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:62: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expo’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:69: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expom1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:28: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ffc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:220:18: 220 | integer i,j,k,l,m,mm | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:24: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:40: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ra’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:46: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:17: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:25: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:31: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:37: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:224:66: 224 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:57: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘z0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:54: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:42: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:47: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:52: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:165:34: 165 | subroutine constrain_dist(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:180:13: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:13: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:58: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:17: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:24: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:31: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:38: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:50: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:66: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:58: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:50: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:44: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:28: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:32: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:60: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:13: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:16: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:19: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:61: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:62: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expo’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:69: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expom1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:176:16: 176 | integer i,j,k,l,m,mm | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:176:18: 176 | integer i,j,k,l,m,mm | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:22: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:18: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:177:38: 177 | real(wp)rij(3),dum,r0,r,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ra’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:18: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:177:44: 177 | real(wp)rij(3),dum,r0,r,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:23: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:38: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:44: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:53: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:25: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:31: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:37: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:29: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:16: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:35: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vab’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:52: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:22: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:28: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:42: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vcb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:66: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:177:32: 177 | real(wp)rij(3),dum,r0,r,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:34: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:40: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:57: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘z0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:88:29: 88 | subroutine qpothess2(fix,n,at,xyz,h) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:99:40: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘dy2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:99:20: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:99:17: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:99:23: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:99:26: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:46:33: 46 | subroutine constrain_pos(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:20:35: 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [124/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_david2.f90.o -c ../src/david2.f90 ../src/david2.f90:250:35: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david2.f90:241:42: 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 | 1 Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] ../src/david2.f90:239:24: 239 | integer iter,ineue(1),janf!,lun1,lun2 | 1 Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] ../src/david2.f90:239:29: 239 | integer iter,ineue(1),janf!,lun1,lun2 | 1 Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] ../src/david2.f90:240:49: 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu | 1 Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] ../src/david2.f90:250:52: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] ../src/david2.f90:52:35: 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david2.f90:45:42: 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 | 1 Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] ../src/david2.f90:43:24: 43 | integer iter,ineue(1),janf,lun1,lun2 | 1 Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] ../src/david2.f90:43:29: 43 | integer iter,ineue(1),janf,lun1,lun2 | 1 Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] ../src/david2.f90:44:49: 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu | 1 Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] ../src/david2.f90:52:52: 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] [125/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 ../src/cqpath.f90:521:16: 521 | integer :: i,j,k,sr,so,x,nn | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:512:37: 512 | subroutine cqpath_read_pathfile(fn,nl,nat,nstr,file_xyz,iat,energy) | 1 Warning: Unused dummy argument ‘nl’ at (1) [-Wunused-dummy-argument] ../src/cqpath.f90:521:26: 521 | integer :: i,j,k,sr,so,x,nn | 1 Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:490:16: 490 | real(8) :: b,c,d | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:490:18: 490 | real(8) :: b,c,d | 1 Warning: Unused variable ‘c’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:490:20: 490 | real(8) :: b,c,d | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:487:19: 487 | integer :: i,so,sr | 1 Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:344:17: 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 | 1 Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:344:23: 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 | 1 Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:350:18: 350 | integer :: i,j,nf | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:14: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:17: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:20: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:23: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:26: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:29: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:128:39: 128 | subroutine cqpath_repos(n,m_repos,x,e,g,x2) | 1 Warning: Unused dummy argument ‘g’ at (1) [-Wunused-dummy-argument] ../src/cqpath.f90:45:28: 45 | real(8) :: strecke_X_inc, temp_strecke_X | 1 Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:45:44: 45 | real(8) :: strecke_X_inc, temp_strecke_X | 1 Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] ../src/cqpath.f90: In function ‘__xtb_cqpath_MOD_cqpath_repos’: ../src/cqpath.f90:261:45: warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized] 261 | x_wert = x_wert + x_schritt*e2(i) | ^ ../src/cqpath.f90:151:18: note: ‘x_wert’ was declared here 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ [126/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_define.f90.o -c ../src/define.f90 [127/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_elem.f90.o -c ../src/elem.f90 [128/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 [129/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_expire.f90.o -c ../src/expire.f90 ../src/expire.f90:27:20: 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) | 1 Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] ../src/expire.f90:30:9: 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/expire.f90:23:15: 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [130/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_features.F90.o -c ../src/features.F90 [131/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 ../src/fixparam.f90:86:23: 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/fixparam.f90:86:25: 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/fixparam.f90:86:30: 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] [132/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_foden.f90.o -c ../src/foden.f90 [133/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_drsp.f.o -c ../src/drsp.f ../src/drsp.f:185:72: 185 | 10 E(I-1) = E(I) | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) ../src/drsp.f:214:72: 214 | 50 D(I) = D(I) - H | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) ../src/drsp.f:336:72: 336 | 10 E2(I-1) = E2(I) | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) ../src/drsp.f:368:72: 368 | 60 D(I) = D(I) - H | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/drsp.f:611:72: 611 | DO 80 K = 1, J | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) ../src/drsp.f:418:31: 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) | 1 Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] ../src/drsp.f:502:40: 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) | 1 Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] ../src/drsp.f:502:44: 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) | 1 Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] ../src/drsp.f:502:27: 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) | 1 Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] ../src/drsp.f:60:18: 60 | real(wp) esp,eta | 1 Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] ../src/drsp.f: In function ‘tqlrat_’: ../src/drsp.f:350:16: warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] 350 | IF (E2(M) .LE. C) GO TO 40 | ^ ../src/drsp.f:347:10: note: ‘c’ was declared here 347 | C = B * B | ^ [134/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_fragment.f90.o -c ../src/fragment.f90 ../src/fragment.f90:75:39: 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) | 1 Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] ../src/fragment.f90:75:24: 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [135/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 [136/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 [137/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 ../src/gfn_prparam.f90:18:38: 18 | subroutine gfn1_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] ../src/gfn_prparam.f90:84:38: 84 | subroutine gfn2_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] ../src/gfn_prparam.f90:142:38: 142 | subroutine gfn0_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] [138/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_ifind.f90.o -c ../src/ifind.f90 ../src/ifind.f90: In function ‘ifind_’: ../src/ifind.f90:33:18: warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] 33 | end function ifind | ^ ../src/ifind.f90:22:16: note: ‘mem’ was declared here 22 | integer i,mem | ^ [139/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_header.f90.o -c ../src/header.f90 [140/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_david.f.o -c ../src/david.f ../src/david.f:653:17: 653 | integer i,m,mp1 | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/david.f:653:21: 653 | integer i,m,mp1 | 1 Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] ../src/david.f:328:17: 328 | integer i,m,mp1 | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/david.f:328:21: 328 | integer i,m,mp1 | 1 Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] ../src/david.f:60:36: 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david.f:60:53: 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] ../src/david.f:385:36: 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david.f:385:53: 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] ../src/david.f: In function ‘ddavid_’: ../src/david.f:54:72: warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^ ../src/david.f: In function ‘sdavid_’: ../src/david.f:379:72: warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^ [141/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lindh.f90.o -c ../src/lindh.f90 ../src/lindh.f90:21:12: 21 | integer k, l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/lindh.f90:21:15: 21 | integer k, l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/lindh.f90:165:51: 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& | 1 Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] ../src/lindh.f90:166:46: 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] ../src/lindh.f90:165:67: 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& | 1 Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] ../src/lindh.f90:166:28: 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] ../src/lindh.f90:165:43: 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/lindh.f90:166:37: 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/lindh.f90:165:59: 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/lindh.f90:166:20: 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] [142/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lin.f90.o -c ../src/lin.f90 [143/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 [144/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 ../src/solv/model.f90:187:19: 187 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [145/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 ../src/xtb/halogen.f90:47:20: 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm | 1 Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] ../src/xtb/halogen.f90:47:17: 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm | 1 Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] ../src/xtb/halogen.f90:44:15: 44 | integer :: m,k,AA,B,X,ati,atj | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/halogen.f90:33:26: 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/xtb/halogen.f90:47:25: 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/halogen.f90:45:34: 45 | real(wp) :: cc,r0ax,t13,t14,t16 | 1 Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] [146/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_intpack.f90.o -c ../src/intpack.f90 ../src/intpack.f90:1436:29: 1436 | integer u,v,w,uvwt,rstt,uvwth | 1 Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] ../src/intpack.f90:1005:34: 1005 | pure subroutine opad1(l,m,n,ga,v,d) | 1 Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] ../src/intpack.f90:38:24: 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/intpack.f90:38:36: 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] [147/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 ../src/freq/io.f90:84:28: 84 | character(len=5) :: adum | 1 Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] [148/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_dipole.f90.o -c ../src/dipole.f90 ../src/dipole.f90:94:27: 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/dipole.f90:38:65: 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/dipole.f90:39:27: 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut | 1 Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] ../src/dipole.f90:34:22: 34 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:36: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:39: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:31: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/dipole.f90:38:56: 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:33: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:42: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:45: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/dipole.f90:38:41: 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/dipole.f90:38:45: 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] [149/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 ../src/dtrafo.f90:248:24: 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/dtrafo.f90:34:24: 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/dtrafo.f90:34:36: 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] [150/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_locmode.f90.o -c ../src/locmode.f90 ../src/locmode.f90:22:26: 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/locmode.f90:32:49: 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) | 1 Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] ../src/locmode.f90:29:29: 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/locmode.f90:29:42: 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/locmode.f90:29:57: 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | 1 Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] ../src/locmode.f90:30:41: 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) | 1 Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] ../src/locmode.f90:30:32: 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) | 1 Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] ../src/locmode.f90:22:30: 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/locmode.f90: In function ‘locmode_’: ../src/locmode.f90:41:17: warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] 41 | nvar=highest-6 | ^ ../src/locmode.f90:29:50: note: ‘highest’ was declared here 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ [151/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_makel.f90.o -c ../src/makel.f90 [152/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_matinv.f90.o -c ../src/matinv.f90 ../src/matinv.f90:47:21: 47 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:55:21: 55 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:63:32: 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:73:32: 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:77:15: 77 | a(k,k) = 1.0/biga | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:90:21: 90 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:98:21: 98 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] [153/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 ../src/ls_rmsd.f90:57:35: 57 | real(dp), dimension(4,4) :: S, dS | 1 Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/ls_rmsd.f90:55:40: 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/ls_rmsd.f90:55:44: 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/ls_rmsd.f90:55:48: 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1 Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] [154/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_neighbor.f90.o -c ../src/neighbor.f90 ../src/neighbor.f90:178:45: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:178:27: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:27: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:30: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:33: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:36: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:24: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:178:33: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:178:30: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:241:36: 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:27: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:30: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:33: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:36: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:24: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:241:24: 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] [155/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_onetri.f90.o -c ../src/onetri.f90 ../src/onetri.f90:59:68: 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm | 2 ...... 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) | 1 Warning: Mismatch in PURE attribute between (1) and (2) ../src/onetri.f90:58:60: 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm | 2 ...... 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) | 1 Warning: Mismatch in PURE attribute between (1) and (2) [156/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_hlex.f90.o -c ../src/hlex.f90 ../src/hlex.f90:20:22: 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/hlex.f90:20:45: 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) | 1 Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] ../src/hlex.f90:37:30: 37 | integer :: mo,n,i,j,k,idum,ii | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/hlex.f90:37:25: 37 | integer :: mo,n,i,j,k,idum,ii | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/hlex.f90:20:47: 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) | 1 Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] [157/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pbc.f90.o -c ../src/pbc.f90 [158/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_aespot.f90.o -c ../src/aespot.f90 ../src/aespot.f90:22:43: 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) | 1 Warning: Unused PRIVATE module variable ‘llao’ declared at (1) [-Wunused-value] ../src/aespot.f90:23:43: 23 | integer,private, parameter :: llao2(0:3) = (/ 1, 3, 5, 7/) | 1 Warning: Unused PRIVATE module variable ‘llao2’ declared at (1) [-Wunused-value] ../src/aespot.f90:1093:39: 1093 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp) | 1 Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:1069:40: 1069 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in) | 1 Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:1047:40: 1047 | subroutine gfn2broyden_diff(n,istart,nbr,dipm,qp,q_in,dq) | 1 Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:1009:18: 1009 | real(wp) rco,f1,f2 | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1009:21: 1009 | real(wp) rco,f1,f2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:986:14: 986 | integer i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/aespot.f90:986:16: 986 | integer i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/aespot.f90:985:24: 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/aespot.f90:985:27: 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/aespot.f90:985:32: 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:985:37: 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:961:14: 961 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/aespot.f90:906:29: 906 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:915:22: 915 | integer i,j,k,l,lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/aespot.f90:863:18: 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/aespot.f90:863:20: 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:863:30: 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/aespot.f90:863:33: 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:757:28: 757 | subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, & | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:768:25: 768 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi | 1 Warning: Unused variable ‘e01’ declared at (1) [-Wunused-variable] ../src/aespot.f90:768:29: 768 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi | 1 Warning: Unused variable ‘e02’ declared at (1) [-Wunused-variable] ../src/aespot.f90:768:33: 768 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi | 1 Warning: Unused variable ‘e11’ declared at (1) [-Wunused-variable] ../src/aespot.f90:772:23: 772 | integer i,j,k,l,m,ki,kj,kl | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/aespot.f90:772:20: 772 | integer i,j,k,l,m,ki,kj,kl | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:770:45: 770 | real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2 | 1 Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:38: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:44: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:589:16: 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/aespot.f90:589:36: 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:589:27: 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:589:30: 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] ../src/aespot.f90:586:51: 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a | 1 Warning: Unused variable ‘t1a’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:20: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:24: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:586:59: 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a | 1 Warning: Unused variable ‘t3a’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:28: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:586:63: 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a | 1 Warning: Unused variable ‘t4a’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:32: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:38: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:44: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:461:16: 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/aespot.f90:461:36: 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:461:27: 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:461:30: 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:20: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:24: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:28: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:32: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:406:33: 406 | integer i,j,k,l,ii,jj,ij,kl,kj | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:406:30: 406 | integer i,j,k,l,ii,jj,ij,kl,kj | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/aespot.f90:406:18: 406 | integer i,j,k,l,ii,jj,ij,kl,kj | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/aespot.f90:296:23: 296 | integer i,j,k,l,m,ki,kj,kl | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/aespot.f90:296:20: 296 | integer i,j,k,l,m,ki,kj,kl | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:289:44: 289 | real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2 | 1 Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:150:34: 150 | integer i,j,k,l,ii,jj,kl,kj,lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/aespot.f90:113:16: 113 | real(wp) aesi | 1 Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable] ../src/aespot.f90:109:29: 109 | subroutine unscalecamm(nat,at,dipm,qp) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:109:34: 109 | subroutine unscalecamm(nat,at,dipm,qp) | 1 Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:114:16: 114 | integer i,iat | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/aespot.f90:92:27: 92 | subroutine scalecamm(nat,at,dipm,qp) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:92:32: 92 | subroutine scalecamm(nat,at,dipm,qp) | 1 Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:96:16: 96 | integer i,iat | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:43: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:23: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:26: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:18: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:29: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:20: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:18: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:21: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:15: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:27: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:30: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:33: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:36: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/aespot.f90:43:26: 43 | real(wp) tmp1,tmp2,tmp3,tmp4 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/aespot.f90:43:31: 43 | real(wp) tmp1,tmp2,tmp3,tmp4 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:24: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] [159/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pqn.f90.o -c ../src/pqn.f90 ../src/pqn.f90: In function ‘ncore_’: ../src/pqn.f90:60:18: warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] 60 | end function ncore | ^ ../src/pqn.f90:37:37: note: ‘__result_ncore’ was declared here 37 | pure elemental integer function ncore(at) | ^ [160/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 ../src/pbc_tools.f90:407:15: 407 | integer :: i,j,k | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/pbc_tools.f90:407:17: 407 | integer :: i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/pbc_tools.f90:407:19: 407 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [161/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_printmold.f90.o -c ../src/printmold.f90 ../src/printmold.f90:49:30: 49 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] ../src/printmold.f90:49:43: 49 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] ../src/printmold.f90:158:13: 158 | real*8 dum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/printmold.f90:157:30: 157 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] ../src/printmold.f90:157:43: 157 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] [162/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 ../src/intgrad.f90:1300:25: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1303:19: 1303 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:48: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:38: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘hii’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:43: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘hjj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1299:29: 1299 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1304:65: 1304 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax | 1 Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:33: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1299:18: 1299 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1265:57: 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1265:52: 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1303:27: 1303 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:56: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘shpoly’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1300:16: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:29: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘zetaij’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:17: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘zi’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:21: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘zj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1208:45: 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) | 1 Warning: Unused dummy argument ‘alpi’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1208:50: 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) | 1 Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1208:40: 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) | 1 Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1070:52: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1075:19: 1075 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:14: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:17: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:20: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:43: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1074:27: 1074 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1074:30: 1074 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:14: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:38: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:41: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:35: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:44: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:47: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:18: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:29: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:20: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:50: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:53: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:32: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1035:44: 1035 | subroutine sdqint(nShell,angShell,nat,at,nbf,nao,xyz,intcut,caoshell,saoshell, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1075:27: 1075 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:18: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:21: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:34: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:30: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:25: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:15: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:36: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:42: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:27: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:30: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:33: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:36: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:41: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:26: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:31: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:24: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:974:48: 974 | real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8) | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:898:48: 898 | real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8) | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:823:42: 823 | real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8) | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:802:78: 802 | pure subroutine get_grad_overlap(icao,jcao,naoi,naoj,ishtyp,jshtyp,ri,rj,point,intcut, & | 1 Warning: Unused dummy argument ‘point’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:751:42: 751 | real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8) | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:607:56: 607 | pure subroutine multipole_grad_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d, ds3d) | 1 Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:557:50: 557 | pure subroutine overlap_grad_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d, ds3d) | 1 Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:509:47: 509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d) | 1 Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:509:51: 509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d) | 1 Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:474:41: 474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d) | 1 Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:474:45: 474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d) | 1 Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:485:15: 485 | integer :: i, j, k, l | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:485:18: 485 | integer :: i, j, k, l | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:386:15: 386 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:361:15: 361 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:270:15: 270 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:239:15: 239 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:168:20: 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] [163/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 ../src/pseudodiag.f90:91:37: 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/pseudodiag.f90:92:36: 92 | betaarr(i_occ,i_virt) = -sign(sqrt(1.d0-alphaarr(i_occ,i_virt)*alphaarr(i_occ,i_virt)),c) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/pseudodiag.f90:50:14: 50 | real*8:: b | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:48:20: 48 | integer :: bound | 1 Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:44:36: 44 | integer:: blocksize, batch, dest, nproc | 1 Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:57:46: 57 | integer, allocatable, save :: indizes(:,:) | 1 Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:41:15: 41 | integer:: j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:43:42: 43 | integer:: aux_occ,aux_virt, loop_count | 1 Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:42:15: 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] [164/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_qsort.f90.o -c ../src/qsort.f90 ../src/qsort.f90:51:22: 51 | integer :: i, j, ii | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] [165/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_readl2.f90.o -c ../src/readl2.f90 ../src/readl2.f90:74:12: 74 | integer i,e,ty | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [166/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_readl.f90.o -c ../src/readl.f90 ../src/readl.f90:121:5: 121 | 61 continue | 1 Warning: Label 61 at (1) defined but not used [-Wunused-label] [167/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_prmat.f90.o -c ../src/prmat.f90 ../src/prmat.f90:130:19: 130 | IF(M)10,10,80 | 1 Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) ../src/prmat.f90:149:14: 149 | 20 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) ../src/prmat.f90:162:14: 162 | 30 K2=K2+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) ../src/prmat.f90:163:16: 163 | 40 KD=KD+NKPB | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) ../src/prmat.f90:175:14: 175 | 60 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/prmat.f90:188:17: 188 | DO 90 J=1,N | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) ../src/prmat.f90:191:22: 191 | 90 I2=I1+(NKPB-1)*N | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) ../src/prmat.f90:221:19: 221 | IF(M)10,10,80 | 1 Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) ../src/prmat.f90:240:14: 240 | 20 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) ../src/prmat.f90:253:14: 253 | 30 K2=K2+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) ../src/prmat.f90:254:16: 254 | 40 KD=KD+NKPB | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) ../src/prmat.f90:266:14: 266 | 60 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/prmat.f90:279:17: 279 | DO 90 J=1,N | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) ../src/prmat.f90:282:22: 282 | 90 I2=I1+(NKPB-1)*N | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) ../src/prmat.f90:313:19: 313 | IF(M)10,10,80 | 1 Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) ../src/prmat.f90:332:14: 332 | 20 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) ../src/prmat.f90:345:14: 345 | 30 K2=K2+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) ../src/prmat.f90:346:16: 346 | 40 KD=KD+NKPB | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) ../src/prmat.f90:358:14: 358 | 60 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/prmat.f90:371:17: 371 | DO 90 J=1,N | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) ../src/prmat.f90:374:22: 374 | 90 I2=I1+(NKPB-1)*N | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) ../src/prmat.f90:404:19: 404 | IF(M)10,10,80 | 1 Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) ../src/prmat.f90:423:14: 423 | 20 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) ../src/prmat.f90:436:14: 436 | 30 K2=K2+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) ../src/prmat.f90:437:16: 437 | 40 KD=KD+NKPB | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) ../src/prmat.f90:449:14: 449 | 60 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/prmat.f90:462:17: 462 | DO 90 J=1,N | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) ../src/prmat.f90:465:22: 465 | 90 I2=I1+(NKPB-1)*N | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) ../src/prmat.f90:116:4: 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] ../src/prmat.f90:503:4: 503 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] ../src/prmat.f90:525:4: 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] [168/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 ../src/rmrottr.f90:97:25: 97 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:26: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:41: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:46: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:31: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:51: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:36: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] [169/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_restart.f90.o -c ../src/restart.f90 ../src/restart.f90:173:32: 173 | subroutine write_restart_gff(env,fname,nat,version,topo) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/restart.f90:152:27: 152 | subroutine writeRestart(env,wfx,fname,gfn_method) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/restart.f90:105:19: 105 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/restart.f90:32:41: 32 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/restart.f90:46:19: 46 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [170/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 ../src/type/molecule.f90:725:16: 725 | integer :: i,iat | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:675:23: 675 | integer :: iat,info | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:673:61: 673 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:673:52: 673 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) | 1 Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:216:27: 216 | integer :: nAt, nId, iAt, iId | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:214:32: 214 | integer, allocatable :: id(:) | 1 Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:216:32: 216 | integer :: nAt, nId, iAt, iId | 1 Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:216:22: 216 | integer :: nAt, nId, iAt, iId | 1 Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:215:54: 215 | character(len=symbolLength), allocatable :: sTmp(:) | 1 Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:633:0: 633 | pure function molecular_mass(self) result(molmass) | Warning: ‘molecular_mass’ defined but not used [-Wunused-function] ../src/type/molecule.f90: In function ‘__xtb_type_molecule_MOD_mol_set_nuclear_charge’: ../src/type/molecule.f90:553:63: warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] 553 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) | ^ ../src/type/molecule.f90:558:37: note: ‘__result_ncore’ was declared here 558 | pure elemental integer function ncore(at) | ^ [171/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 ../src/rmsd.f90:64:32: 64 | character*80 atmp1,atmp2,atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/rmsd.f90:68:17: 68 | integer n,idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] [172/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 ../src/api/utils.f90:57:72: 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char | 1 Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] [173/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 ../src/scanparam.f90:121:35: 121 | subroutine setup_constrain_pot(n,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [174/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 ../src/model_hessian.f90:2215:4: 2215 | 777 Do kAtom = 1, nAtoms | 1 Warning: Label 777 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:2650:3: 2650 | 444 Continue | 1 Warning: Label 444 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:2502:3: 2502 | 20 Continue | 1 Warning: Label 20 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:2279:3: 2279 | 10 Continue | 1 Warning: Label 10 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:2282:2: 2282 | 5 Continue | 1 Warning: Label 5 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:1817:17: 1817 | real(wp) :: es,expterm,erfterm | 1 Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1790:45: 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES | 1 Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1818:19: 1818 | real(wp) :: htmp,rxr(3,3) | 1 Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1812:22: 1812 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1816:21: 1816 | real(wp) :: lambda | 1 Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1819:21: 1819 | real(wp) :: rcovij,rr | 1 Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1819:24: 1819 | real(wp) :: rcovij,rr | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1832:34: 1832 | real(wp),allocatable :: temp(:) | 1 Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1815:27: 1815 | real(wp) :: arg,arg2,tmp,dtmp | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1589:21: 1589 | real(wp) :: rij(3),rij1,brij(3,2) | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1590:21: 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1591:21: 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1325:19: 1325 | real(wp) :: beta,tij,tau | 1 Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1194:19: 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) | 1 Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1193:35: 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 | 1 Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:979:20: 979 | real(wp) :: alpha | 1 Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:593:19: 593 | real(wp) :: beta,tij,tau | 1 Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:587:19: 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 1 Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:587:24: 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 1 Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:587:29: 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 1 Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:587:34: 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 1 Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:469:30: 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij | 1 Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:470:30: 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk | 1 Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:471:30: 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl | 1 Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:473:19: 473 | real(wp) :: beta,tij,tau | 1 Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:472:35: 472 | real(wp) :: cosfi2,cosfi3,cosfi4 | 1 Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:264:20: 264 | real(wp) :: alpha | 1 Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:3153:38: 3153 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) | 1 Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] ../src/model_hessian.f90:2133:21: 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & | 1 Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2133:27: 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2134:24: 2134 | & vdw(3,3), dr(3) | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2135:18: 2135 | integer kxyz, lxyz | 1 Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2135:24: 2135 | integer kxyz, lxyz | 1 Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] In function ‘__xtb_modelhessian_MOD_mh_swart_torsion’, inlined from ‘__xtb_modelhessian_MOD_mh_swart’ at ../src/model_hessian.f90:133:74: ../src/model_hessian.f90:494:19: warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] 494 | if (ij.le.kl) cycle torsion_lAt | ^ ../src/model_hessian.f90: In function ‘__xtb_modelhessian_MOD_mh_swart’: ../src/model_hessian.f90:464:34: note: ‘kl’ was declared here 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ [175/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 [176/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 ../src/io/reader/genformat.f90:45:41: 45 | integer :: error, ndim, ii, jj, jbatch, iline | 1 Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] ../src/io/reader/genformat.f90:43:40: 43 | character(len=:), allocatable :: line | 1 Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] ../src/io/reader/genformat.f90: In function ‘__xtb_io_reader_genformat_MOD_readhessiandftbplus’: ../src/io/reader/genformat.f90:50:7: warning: ‘error’ is used uninitialized [-Wuninitialized] 50 | if (error /= 0) then | ^ ../src/io/reader/genformat.f90:45:19: note: ‘error’ declared here 45 | integer :: error, ndim, ii, jj, jbatch, iline | ^ [177/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 ../src/disp/ncoord.f90:1041:34: 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:1041:38: 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:969:34: 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:969:38: 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:770:42: 770 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:700:53: 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:700:42: 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:587:46: 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:481:34: 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:481:38: 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:397:34: 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:397:38: 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:346:22: 346 | real(wp) :: expterm | 1 Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:292:34: 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] [178/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 [179/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 [180/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 ../src/disp/dftd3.f90:745:60: 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik | 1 Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:723:42: 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & | 1 Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f90:693:27: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:32: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:63: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:54: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:58: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:47: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:17: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:24: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:40: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:34: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:17: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:36: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:41: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:22: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:25: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:37: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:21: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:33: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:50: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:41: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:45: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:484:29: 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & | 1 Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f90:393:38: 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & | 1 Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f90:72:36: 72 | integer :: iat, ati, iref, icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:884:0: 884 | elemental function pair_scale(iat, jat) result(scale) | Warning: ‘pair_scale’ defined but not used [-Wunused-function] [181/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 ../src/io/writer/turbomole.f90: In function ‘__xtb_io_writer_turbomole_MOD_writenormalmodesturbomole’: ../src/io/writer/turbomole.f90:157:18: warning: ‘h.offset’ is used uninitialized [-Wuninitialized] 157 | h = normalModes | ^ ../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here 152 | real(wp), allocatable :: h(:, :) | ^ ../src/io/writer/turbomole.f90:157:18: warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] 157 | h = normalModes | ^ ../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here 152 | real(wp), allocatable :: h(:, :) | ^ ../src/io/writer/turbomole.f90:157:18: warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] 157 | h = normalModes | ^ ../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here 152 | real(wp), allocatable :: h(:, :) | ^ ../src/io/writer/turbomole.f90:157:18: warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] 157 | h = normalModes | ^ ../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here 152 | real(wp), allocatable :: h(:, :) | ^ ../src/io/writer/turbomole.f90:157:18: warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] 157 | h = normalModes | ^ ../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here 152 | real(wp), allocatable :: h(:, :) | ^ [182/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 ../src/io/writer.f90:36:66: 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) | 1 Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] [183/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue | 1 Warning: Label 999 at (1) defined but not used [-Wunused-label] ../src/disp/dftd3.f:377:15: 377 | integer i,j,a,b | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:363:28: 363 | . izi,izj,iat,jat,c6check,dc6i,dc6j) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f:377:17: 377 | integer i,j,a,b | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:363:32: 363 | . izi,izj,iat,jat,c6check,dc6i,dc6j) | 1 Warning: Unused dummy argument ‘jat’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f:59:24: 59 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1 Warning: Unused variable ‘c6chk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:46: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘c8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:61: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘damp1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:33: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:20: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:26: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:59:18: 59 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1 Warning: Unused variable ‘dc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:60:27: 60 | real(wp) expterm,dcni | 1 Warning: Unused variable ‘dcni’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:47: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘displ’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:41: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘dispr’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:57:19: 57 | real(wp) drik,drjk | 1 Warning: Unused variable ‘drik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:57:24: 57 | real(wp) drik,drjk | 1 Warning: Unused variable ‘drjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:17: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:20: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:23: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:43: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:47: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e12’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:36: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:57: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘e6abc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:39: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:42:18: 42 | logical echo | 1 Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:25: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘gc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:18: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gx1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:30: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gx2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:22: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gy1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:34: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gy2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:26: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gz1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:38: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gz2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:44:23: 44 | integer iat,jat,i,j,kat | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:44:25: 44 | integer iat,jat,i,j,kat | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:38: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:79:19: 79 | real(wp) labc,rabc | 1 Warning: Unused variable ‘labc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:23: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linim’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:29: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linjm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:35: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linkm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:17: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘mat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:41: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:45: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r12’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:52: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘r235’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:79:24: 79 | real(wp) labc,rabc | 1 Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:54:28: 54 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:55:23: 55 | real(wp) rik_dist,rjk_dist | 1 Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:54:35: 54 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:55:32: 55 | real(wp) rik_dist,rjk_dist | 1 Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:51: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:52:18: 52 | real(wp) rs6,rs8 | 1 Warning: Unused variable ‘rs6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:52:22: 52 | real(wp) rs6,rs8 | 1 Warning: Unused variable ‘rs8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:50:20: 50 | real(wp) rthr3,s6 | 1 Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:18: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:35: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:55: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:30: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:57: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:66:21: 66 | real(wp) vec(3),vec2(3) | 1 Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:66:29: 66 | real(wp) vec(3),vec2(3) | 1 Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:42: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:36: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:45: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:39: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:48: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:469:24: 469 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1 Warning: Unused variable ‘c6chk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:46: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘c8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:61: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘damp1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:33: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:20: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:26: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:491:61: 491 | real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang | 1 Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:469:18: 469 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1 Warning: Unused variable ‘dc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:491:50: 491 | real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang | 1 Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:470:27: 470 | real(wp) expterm,dcni | 1 Warning: Unused variable ‘dcni’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:491:56: 491 | real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang | 1 Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:33: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:47: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘displ’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:41: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘dispr’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:467:19: 467 | real(wp) drik,drjk | 1 Warning: Unused variable ‘drik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:467:24: 467 | real(wp) drik,drjk | 1 Warning: Unused variable ‘drjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:17: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:20: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:23: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:43: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:47: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e12’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:36: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:57: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘e6abc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:39: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:470:22: 470 | real(wp) expterm,dcni | 1 Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:25: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘gc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:18: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gx1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:30: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gx2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:22: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gy1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:34: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gy2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:26: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gz1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:38: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gz2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:456:23: 456 | integer iat,jat,i,j,kat | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:456:25: 456 | integer iat,jat,i,j,kat | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:38: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:487:19: 487 | real(wp) labc,rabc | 1 Warning: Unused variable ‘labc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:23: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linim’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:29: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linjm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:35: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linkm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:17: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘mat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:41: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:45: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r12’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:52: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘r235’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:31: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r4’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:28: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘r42’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:34: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:38: 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘r7’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:37: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:41: 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘r9’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:487:24: 487 | real(wp) labc,rabc | 1 Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:468:21: 468 | real(wp) rcovij | 1 Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:28: 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:465:23: 465 | real(wp) rik_dist,rjk_dist | 1 Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:35: 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:465:32: 465 | real(wp) rik_dist,rjk_dist | 1 Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:51: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:462:20: 462 | real(wp) rthr3,s6 | 1 Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:18: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:35: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:55: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:48: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:51: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:30: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:52: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:57: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:476:21: 476 | real(wp) vec(3),vec2(3) | 1 Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:476:29: 476 | real(wp) vec(3),vec2(3) | 1 Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:480:31: 480 | real(wp) dc6iji,dc6ijj,x1 | 1 Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:42: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:36: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:45: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:39: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:48: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:598:39: 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [184/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_data.f90.o -c ../src/iff/data.f90 [185/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 [186/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 [187/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_data.f90.o -c ../src/type/data.f90 [188/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 ../src/xtb/repulsion.F90:186:41: 186 | real(wp) :: alpha, zeff, kExp, cutoff2 | 1 Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] [189/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 [190/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 [191/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_coffee.f90.o -c ../src/coffee.f90 [192/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 [193/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 ../src/type/anc.f90:365:84: 20 | use xtb_mctc_blas | 2 ...... 365 | call dgemv('n',self%n3,self%nvar,1.0_wp,self%B,self%n3,self%coord,1,1.0_wp,xyz,1) | 1 Warning: Mismatch in PURE attribute between (1) and (2) ../src/type/anc.f90:361:18: 361 | real(wp) :: dum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/type/anc.f90:359:17: 359 | integer :: m,i,j,k | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/anc.f90:359:19: 359 | integer :: m,i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/type/anc.f90:359:21: 359 | integer :: m,i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/type/anc.f90:359:15: 359 | integer :: m,i,j,k | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/type/anc.f90:225:30: 225 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] [194/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 ../src/type/coulomb.f90:177:21: 177 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [195/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 ../src/disp/dftd4.F90:2124:51: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:17: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:28: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:79: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:57: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:22: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:70: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:75: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:63: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:34: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:40: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:46: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1971:72: 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) | 1 Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1971:53: 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) | 1 Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1785:53: 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) | 1 Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1545:60: 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik | 1 Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:871:31: 871 | real(wp) :: twf,norm,aiw(23) | 1 Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:859:42: 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) | 1 Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:859:46: 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) | 1 Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:869:26: 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:869:22: 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:826:19: 826 | real(wp) :: qmod,iz | 1 Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:740:19: 740 | real(wp) :: qmod,iz | 1 Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:652:40: 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) | 1 Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:665:57: 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:595:31: 595 | real(wp) :: twf,norm,aiw(23) | 1 Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:582:38: 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) | 1 Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:582:42: 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) | 1 Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:593:26: 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:593:22: 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:385:30: 385 | real(wp) :: tmp1, tmp2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:385:36: 385 | real(wp) :: tmp1, tmp2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:278:21: 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) | 1 Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:296:27: 296 | integer :: i,ii,ia,j,jj,ja,k,l | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:296:34: 296 | integer :: i,ii,ia,j,jj,ja,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:298:19: 298 | real(wp) :: qmod,oth,iz | 1 Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:277:40: 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:62:28: 62 | integer :: cncount(0:18) | 1 Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:61:26: 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:61:40: 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:61:31: 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] [196/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 ../src/gfnff/gfnff_eg.f90:2979:10: 2979 | ii =tlist(1,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2980:10: 2980 | jj =tlist(2,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2981:10: 2981 | kk =tlist(3,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2982:10: 2982 | ll =tlist(4,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2983:9: 2983 | rn=tlist(5,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2712:10: 2712 | ii =tlist(1,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2713:10: 2713 | jj =tlist(2,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2714:10: 2714 | kk =tlist(3,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2715:10: 2715 | ll =tlist(4,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2716:10: 2716 | rn =tlist(5,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2815:10: 2815 | ii =tlist(1,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2396:10: 2396 | ii =tlist(1,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2397:10: 2397 | jj =tlist(2,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2398:10: 2398 | kk =tlist(3,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2399:10: 2399 | ll =tlist(4,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2400:10: 2400 | rn =tlist(5,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2412:10: 2412 | ii =tlist(1,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2413:10: 2413 | jj =tlist(2,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2414:10: 2414 | kk =tlist(3,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2415:10: 2415 | ll =tlist(4,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2544:10: 2544 | ii =tlist(1,i) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:1451:9: 1451 | A4=A | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:1452:9: 1452 | x4=x | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:3449:38: 3449 | pure elemental function create_erfCN(k,r,r0) result(count) | 1 Warning: Unused dummy argument ‘k’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:3096:40: 3096 | real*8 drax(3),drbx(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3099:15: 3099 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo | 1 Warning: Unused variable ‘ex1_a’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3099:21: 3099 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo | 1 Warning: Unused variable ‘ex2_a’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3103:13: 3103 | real*8 gqa,gqb,gqx | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3103:17: 3103 | real*8 gqa,gqb,gqx | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3103:21: 3103 | real*8 gqa,gqb,gqx | 1 Warning: Unused variable ‘gqx’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3106:12: 3106 | integer i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3106:14: 3106 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3101:12: 3101 | real*8 qa,qb,qx | 1 Warning: Unused variable ‘qa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3095:41: 3095 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 | 1 Warning: Unused variable ‘rax4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3095:46: 3095 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 | 1 Warning: Unused variable ‘rbx4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2846:20: 2846 | integer A,B,H,C,D,n,at(n) | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2869:15: 2869 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2864:44: 2864 | real*8 dg(3),dga(3),dgb(3),dgh(3),dgnb(3) | 1 Warning: Unused variable ‘dgnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2863:32: 2863 | real*8 dranb(3,topo%nb(20,B)),drbnb(3,topo%nb(20,B)) | 1 Warning: Unused variable ‘dranb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2863:55: 2863 | real*8 dranb(3,topo%nb(20,B)),drbnb(3,topo%nb(20,B)) | 1 Warning: Unused variable ‘drbnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2862:40: 2862 | real*8 drah(3),drbh(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2874:14: 2874 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2873:67: 2873 | real*8 ex1a,ex2a,ex1b,ex2b,ex1h,ex2h,expo,expo_nb(topo%nb(20,B)) | 1 Warning: Unused variable ‘expo_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2870:33: 2870 | real*8 gi,gi_nb(topo%nb(20,B)) | 1 Warning: Unused variable ‘gi_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2865:48: 2865 | real*8 ga(3),gb(3),gh(3),gnb(3,topo%nb(20,B)) | 1 Warning: Unused variable ‘gnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2878:13: 2878 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2878:17: 2878 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2878:21: 2878 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2885:33: 2885 | logical mask_nb(topo%nb(20,B)) | 1 Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2875:28: 2875 | real*8 aterm,dterm,nbterm | 1 Warning: Unused variable ‘nbterm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2881:32: 2881 | real*8 outl_nb(topo%nb(20,B)),outl_nb_tot | 1 Warning: Unused variable ‘outl_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2881:44: 2881 | real*8 outl_nb(topo%nb(20,B)),outl_nb_tot | 1 Warning: Unused variable ‘outl_nb_tot’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2860:41: 2860 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2861:29: 2861 | real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B)) | 1 Warning: Unused variable ‘ranb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2861:50: 2861 | real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B)) | 1 Warning: Unused variable ‘ranb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2872:42: 2872 | real*8 rahprbh,ranbprbnb(topo%nb(20,B)) | 1 Warning: Unused variable ‘ranbprbnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2869:21: 2869 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2858:48: 2858 | real*8 ratio1,ratio2,ratio2_nb(topo%nb(20,B)),ratio3 | 1 Warning: Unused variable ‘ratio2_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2860:46: 2860 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2861:70: 2861 | real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B)) | 1 Warning: Unused variable ‘rbnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2861:91: 2861 | real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B)) | 1 Warning: Unused variable ‘rbnb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2871:34: 2871 | real*8 tmp1,tmp2(topo%nb(20,B)) | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2859:12: 2859 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2859:15: 2859 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2859:18: 2859 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2578:20: 2578 | integer A,B,H,C,D,n,at(n) | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2601:15: 2601 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2596:44: 2596 | real*8 dg(3),dga(3),dgb(3),dgh(3),dgnb(3) | 1 Warning: Unused variable ‘dgnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2595:32: 2595 | real*8 dranb(3,topo%nb(20,B)),drbnb(3,topo%nb(20,B)) | 1 Warning: Unused variable ‘dranb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2595:55: 2595 | real*8 dranb(3,topo%nb(20,B)),drbnb(3,topo%nb(20,B)) | 1 Warning: Unused variable ‘drbnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2594:40: 2594 | real*8 drah(3),drbh(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2606:14: 2606 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2605:67: 2605 | real*8 ex1a,ex2a,ex1b,ex2b,ex1h,ex2h,expo,expo_nb(topo%nb(20,B)) | 1 Warning: Unused variable ‘expo_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2602:33: 2602 | real*8 gi,gi_nb(topo%nb(20,B)) | 1 Warning: Unused variable ‘gi_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2597:48: 2597 | real*8 ga(3),gb(3),gh(3),gnb(3,topo%nb(20,B)) | 1 Warning: Unused variable ‘gnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2610:13: 2610 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2610:17: 2610 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2610:21: 2610 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2616:33: 2616 | logical mask_nb(topo%nb(20,B)) | 1 Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2592:41: 2592 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2593:29: 2593 | real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B)) | 1 Warning: Unused variable ‘ranb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2593:50: 2593 | real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B)) | 1 Warning: Unused variable ‘ranb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2604:42: 2604 | real*8 rahprbh,ranbprbnb(topo%nb(20,B)) | 1 Warning: Unused variable ‘ranbprbnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2601:21: 2601 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2590:48: 2590 | real*8 ratio1,ratio2,ratio2_nb(topo%nb(20,B)),ratio3 | 1 Warning: Unused variable ‘ratio2_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2592:46: 2592 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2593:70: 2593 | real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B)) | 1 Warning: Unused variable ‘rbnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2593:91: 2593 | real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B)) | 1 Warning: Unused variable ‘rbnb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2603:34: 2603 | real*8 tmp1,tmp2(topo%nb(20,B)) | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2591:12: 2591 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2591:15: 2591 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2591:18: 2591 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2277:14: 2277 | integer C,D | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2248:40: 2248 | real*8 drah(3),drbh(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2260:14: 2260 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2264:13: 2264 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2264:17: 2264 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2264:21: 2264 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2246:41: 2246 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2255:15: 2255 | real*8 ratio,qhoutl,radab | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2246:46: 2246 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2245:12: 2245 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2245:15: 2245 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2245:18: 2245 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1943:15: 1943 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1939:40: 1939 | real*8 drah(3),drbh(3),drab(3),drm(3),dralp(3),drblp(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1948:14: 1948 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1952:13: 1952 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1952:17: 1952 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1952:21: 1952 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1937:41: 1937 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1943:21: 1943 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1937:46: 1937 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1936:12: 1936 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1936:15: 1936 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1936:18: 1936 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1703:15: 1703 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1699:40: 1699 | real*8 drah(3),drbh(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1708:14: 1708 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1712:13: 1712 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1712:17: 1712 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1712:21: 1712 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1697:41: 1697 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1703:21: 1703 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1697:46: 1697 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1696:12: 1696 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1696:15: 1696 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1696:18: 1696 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1527:40: 1527 | real*8 drah(3),drbh(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1533:14: 1533 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1537:13: 1537 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1537:17: 1537 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1537:21: 1537 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1530:24: 1530 | real*8 gi,denom,ratio,tmp,qhoutl,radab,rahprbh | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1525:12: 1525 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1525:15: 1525 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1525:18: 1525 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1385:33: 1385 | real(wp) :: gammij,tsqrt2pi,r2,tmp | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1224:13: 1224 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1224:41: 1224 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1232:25: 1232 | real*8 dampjl,damp2jl,valijklff | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1232:17: 1232 | real*8 dampjl,damp2jl,valijklff | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1228:24: 1228 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1225:24: 1225 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1225:32: 1225 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1225:50: 1225 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1225:13: 1225 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1229:34: 1229 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1225:16: 1225 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1224:18: 1224 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1231:16: 1231 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1226:33: 1226 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1227:15: 1227 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1231:25: 1231 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1230:42: 1230 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1225:44: 1225 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1225:38: 1225 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1226:50: 1226 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1228:16: 1228 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1224:24: 1224 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1224:30: 1224 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1224:36: 1224 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1228:29: 1228 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1228:35: 1228 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1166:53: 1166 | subroutine egtors_nci_mul(i,j,k,l,rn,phi0,tshift,n,at,xyz,e,g) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:1177:13: 1177 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1177:44: 1177 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1180:20: 1180 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1180:35: 1180 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1180:50: 1180 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1185:25: 1185 | real*8 dampjl,damp2jl,valijklff | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1184:48: 1184 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1180:27: 1180 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1180:42: 1180 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1185:17: 1185 | real*8 dampjl,damp2jl,valijklff | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1184:40: 1184 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1181:24: 1181 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1178:24: 1178 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1178:32: 1178 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1178:50: 1178 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1178:13: 1178 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1182:34: 1182 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1178:16: 1178 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1177:21: 1177 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1184:16: 1184 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1179:33: 1179 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1180:15: 1180 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1184:25: 1184 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1183:42: 1183 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1178:44: 1178 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1178:38: 1178 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1179:50: 1179 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1179:19: 1179 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1179:28: 1179 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1182:19: 1182 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1181:16: 1181 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1177:27: 1177 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1177:33: 1177 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1177:39: 1177 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1181:29: 1181 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1181:35: 1181 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1081:13: 1081 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1081:41: 1081 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1085:24: 1085 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1082:24: 1082 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1082:32: 1082 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1082:50: 1082 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1082:13: 1082 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1086:34: 1086 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1082:16: 1082 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1081:18: 1081 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1083:33: 1083 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1084:15: 1084 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1088:25: 1088 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1082:44: 1082 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1082:38: 1082 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1083:50: 1083 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1085:16: 1085 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1081:24: 1081 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1081:30: 1081 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1081:36: 1081 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1085:29: 1085 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1085:35: 1085 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1018:45: 1018 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1022:25: 1022 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1021:53: 1021 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1022:17: 1022 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1021:45: 1021 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1020:38: 1020 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1020:31: 1020 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1020:24: 1020 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1020:17: 1020 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1018:42: 1018 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1019:40: 1019 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1019:34: 1019 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1018:38: 1018 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1021:16: 1021 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1020:46: 1020 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1021:30: 1021 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1021:20: 1021 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1021:25: 1021 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1021:38: 1021 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1020:42: 1020 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1021:34: 1021 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1022:38: 1022 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1019:19: 1019 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1022:35: 1022 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1019:47: 1019 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1019:31: 1019 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1019:25: 1019 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:940:42: 940 | subroutine egbend_nci_mul(j,i,k,c0,fc,n,at,xyz,e,g) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:954:45: 954 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:953:20: 953 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:953:35: 953 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:953:50: 953 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:958:25: 958 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:957:53: 957 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:953:27: 953 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:953:42: 953 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:958:17: 958 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:957:45: 957 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:956:38: 956 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:956:31: 956 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:956:24: 956 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:956:17: 956 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:954:42: 954 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:955:40: 955 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:955:34: 955 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:954:38: 954 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:957:16: 957 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:956:46: 956 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:957:30: 957 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:957:20: 957 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:957:25: 957 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:957:38: 957 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:956:42: 956 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:957:34: 957 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:958:38: 958 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:952:19: 952 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:952:28: 952 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:955:19: 955 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:958:35: 958 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:955:47: 955 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:955:31: 955 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:955:25: 955 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:888:45: 888 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:892:25: 892 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:891:53: 891 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:892:17: 892 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:891:45: 891 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:890:38: 890 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:890:31: 890 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:890:24: 890 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:890:17: 890 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:888:42: 888 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:889:40: 889 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:889:34: 889 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:888:38: 888 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:891:16: 891 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:890:46: 890 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:891:30: 891 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:891:20: 891 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:891:25: 891 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:891:38: 891 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:890:42: 890 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:891:34: 891 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:892:38: 892 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:889:19: 889 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:892:35: 892 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:889:47: 889 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:889:31: 889 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:889:25: 889 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:830:21: 830 | real(wp) :: cn_thr | 1 Warning: Unused variable ‘cn_thr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:835:20: 835 | integer :: iA,jA,jH | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:835:23: 835 | integer :: iA,jA,jH | 1 Warning: Unused variable ‘jh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:833:18: 833 | integer :: lin,linAH | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:833:24: 833 | integer :: lin,linAH | 1 Warning: Unused variable ‘linah’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:688:45: 688 | subroutine egbond(i,iat,jat,rab,rij,drij,n,at,xyz,e,g,topo) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:704:12: 704 | integer j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:106:46: 106 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:104:34: 104 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39 | 1 Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:102:13: 102 | logical ex, require_update | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:100:14: 100 | integer hbA,hbB,nbk,nbnbk | 1 Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:100:18: 100 | integer hbA,hbB,nbk,nbnbk | 1 Warning: Unused variable ‘hbb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:101:14: 101 | integer lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:63:47: 63 | subroutine gfnff_eg(env,pr,n,ichrg,at,xyz,makeq,g,etot,res_gff, & | 1 Warning: Unused dummy argument ‘makeq’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:108:16: 108 | real*8 omega,rn,dr,g3tmp(3,3),g4tmp(3,4) | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:107:33: 107 | real*8 gammij,eesinf,etmp,phi,valijklff | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:104:21: 104 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39 | 1 Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:105:41: 105 | real*8 dx,dy,dz,yy,t4,t5,t6,alpha,t20 | 1 Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:104:51: 104 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39 | 1 Warning: Unused variable ‘t22’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:106:53: 106 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 | 1 Warning: Unused variable ‘t28’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:104:55: 104 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39 | 1 Warning: Unused variable ‘t39’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:107:43: 107 | real*8 gammij,eesinf,etmp,phi,valijklff | 1 Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2571:27: 2571 | subroutine abhgfnff_eg3_mul(n,A,B,H,at,xyz,q,sqrab,srab,energy,gdr,param,topo) | ^ Warning: ‘abhgfnff_eg3_mul’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90:2839:27: 2839 | subroutine abhgfnff_eg3_add(n,A,B,H,at,xyz,q,sqrab,srab,energy,gdr,param,topo) | ^ Warning: ‘abhgfnff_eg3_add’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90:3449:0: 3449 | pure elemental function create_erfCN(k,r,r0) result(count) | Warning: ‘create_erfcn’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90:3480:0: 3480 | pure elemental function create_expCN(k,r,r0) result(count) | Warning: ‘create_expcn’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90:3491:0: 3491 | pure elemental function create_dexpCN(k,r,r0) result(count) | Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] [197/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 ../src/xtb/dispersion.f90:80:34: 80 | integer, allocatable :: itbl(:) | 1 Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] [198/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 ../src/coulomb/gaussian.f90:145:21: 145 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [199/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 ../src/eeq_model.f90:1078:18: 1078 | real(wp) :: arg,tmp,dtmp | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1087:17: 1087 | real(wp) :: cf ! convergence factor | 1 Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1068:41: 1068 | real(wp),allocatable :: dAmatdL(:,:,:) | 1 Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:36: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1078:27: 1078 | real(wp) :: arg,tmp,dtmp | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1070:41: 1070 | real(wp),allocatable :: dXvecdL(:,:,:) | 1 Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1111:35: 1111 | real(wp) :: gborn, ghb, r3, erft | 1 Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:20: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1077:20: 1077 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1077:27: 1077 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1075:20: 1075 | integer :: i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1075:22: 1075 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1076:16: 1076 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1076:26: 1076 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1111:29: 1111 | real(wp) :: gborn, ghb, r3, erft | 1 Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1089:36: 1089 | integer :: rep_cn(3) | 1 Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1076:23: 1076 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:27: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:46: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1085:20: 1085 | integer :: wscAt | 1 Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:735:18: 735 | real(wp) :: arg,tmp,dtmp | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:36: 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:735:27: 735 | real(wp) :: arg,tmp,dtmp | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:20: 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:734:20: 734 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:734:27: 734 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:732:20: 732 | integer :: i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:732:22: 732 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:733:16: 733 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:733:26: 733 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:733:23: 733 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:27: 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:46: 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:742:20: 742 | integer :: wscAt | 1 Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:383:27: 383 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:381:20: 381 | integer :: i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:381:22: 381 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:275:17: 275 | integer :: dx,dy,dz,i,itr | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:275:20: 275 | integer :: dx,dy,dz,i,itr | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:275:23: 275 | integer :: dx,dy,dz,i,itr | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:277:19: 277 | real(wp) :: t(3),dtmp,stmp(3) | 1 Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:245:17: 245 | integer :: dx,dy,dz,itr | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:245:20: 245 | integer :: dx,dy,dz,itr | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:245:23: 245 | integer :: dx,dy,dz,itr | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:247:19: 247 | real(wp) :: t(3) | 1 Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:184:22: 184 | real(wp) :: gVec(3) | 1 Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:17: 183 | integer :: iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:22: 183 | integer :: iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:27: 183 | integer :: iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:32: 183 | integer :: iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:96:44: 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) | 1 Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:34: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:39: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:44: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:49: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] [200/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 [201/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 ../src/xtb/gfn2.f90:878:27: 878 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:818:17: 818 | integer :: iZp, iSh, jSh | 1 Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:817:33: 817 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:817:27: 817 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:819:27: 819 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] [202/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 ../src/generate_wsc.f90:32:24: 32 | integer :: ii,jj,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [203/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 ../src/xtb/gfn0.f90:792:22: 792 | integer :: iZp, iSh | 1 Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:792:17: 792 | integer :: iZp, iSh | 1 Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:791:33: 791 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:791:27: 791 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:793:27: 793 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:767:35: 767 | subroutine initCoulomb(self, nShell) | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] [204/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iniq.f90.o -c ../src/iniq.f90 [205/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 ../src/coulomb/klopmanohno.f90:198:21: 198 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [206/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 ../src/shiftlp.f90:19:23: 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/shiftlp.f90: In function ‘shiftlp_’: ../src/shiftlp.f90:64:11: warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] 64 | ex=xsave | ^ ../src/shiftlp.f90:25:49: note: ‘xsave’ was declared here 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ ../src/shiftlp.f90:65:11: warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] 65 | ey=ysave | ^ ../src/shiftlp.f90:25:55: note: ‘ysave’ was declared here 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ ../src/shiftlp.f90:66:11: warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] 66 | ez=zsave | ^ ../src/shiftlp.f90:25:61: note: ‘zsave’ was declared here 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ [207/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_single.f90.o -c ../src/single.f90 ../src/single.f90:43:50: 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/single.f90:43:16: 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/single.f90:43:46: 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] ../src/single.f90:43:24: 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] ../src/single.f90:48:24: 48 | type(tb_pcem) :: pcem | 1 Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] [208/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_setparam.f90.o -c ../src/setparam.f90 ../src/setparam.f90:172:26: 172 | integer,private :: idum | 1 Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] [209/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 ../src/gfn_paramset.f90:60:7: 60 | use xtb_aoparam, only : kpair | 1 Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] ../src/gfn_paramset.f90:47:42: 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:47:34: 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:47:50: 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:37:42: 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:37:34: 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:37:50: 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:28:42: 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:28:34: 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:28:50: 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] [210/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_slater.f90.o -c ../src/slater.f90 [211/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 [212/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 [213/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_json.f90.o -c ../src/main/json.f90 ../src/main/json.f90:63:15: 63 | (ijson, mol, wfx, xbas, sccres, freqres) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/main/json.f90:63:26: 63 | (ijson, mol, wfx, xbas, sccres, freqres) | 1 Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] [214/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 ../src/xtb/basisset.f90:322:12: 322 | integer i,j,k,l | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:322:14: 322 | integer i,j,k,l | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:322:16: 322 | integer i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:322:18: 322 | integer i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:40:19: 40 | integer :: elem,valao | 1 Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:41:16: 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:34: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:37: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:41:78: 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn | 1 Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:47: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:41:82: 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn | 1 Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:61: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:44: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:58: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:52: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:407:25: 407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) | ^ Warning: ‘set_s_function’ defined but not used [-Wunused-function] ../src/xtb/basisset.f90:450:25: 450 | subroutine set_p_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) | ^ Warning: ‘set_p_function’ defined but not used [-Wunused-function] [215/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_getname.f90.o -c ../src/getname.f90 [216/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lopt.f90.o -c ../src/lopt.f90 ../src/lopt.f90:235:9: 235 | 200 continue | 1 Warning: Label 200 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:225:12: 225 | 110 ij=ij+1 | 1 Warning: Label 110 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:215:20: 215 | 90 jl=jl+l | 1 Warning: Label 90 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:202:20: 202 | 70 jl=jl+l | 1 Warning: Label 70 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:161:17: 161 | 40 continue | 1 Warning: Label 40 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:139:17: 139 | 30 b=b+aqu*aux1**2-aux2**2 | 1 Warning: Label 30 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:102:8: 102 | 22 continue | 1 Warning: Label 22 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:100:11: 100 | 21 opn=opn+op(i,k)**2 | 1 Warning: Label 21 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:85:11: 85 | 20 d(i,i)=a1 | 1 Warning: Label 20 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:83:14: 83 | 10 d(j,i)=a0-accr*i+accr*i*j | 1 Warning: Label 10 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:39:18: 39 | integer :: auxi | 1 Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] [217/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_cube.f90.o -c ../src/cube.f90 ../src/cube.f90:223:40: 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/cube.f90:38:41: 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) | 1 Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] ../src/cube.f90:63:23: 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/cube.f90:62:18: 62 | real*8 thr,thr3,intcut,intcut2,boff | 1 Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] ../src/cube.f90:64:55: 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod | 1 Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] ../src/cube.f90:63:30: 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/cube.f90:64:53: 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod | 1 Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] [218/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_printout.f90.o -c ../src/printout.f90 ../src/printout.f90:74:19: 74 | real(wp) :: dum5 | 1 Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] ../src/printout.f90:72:15: 72 | integer :: i,l,err | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/printout.f90:59:32: 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/printout.f90:59:51: 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) | 1 Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] ../src/printout.f90:38:43: 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [219/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lidep.f90.o -c ../src/lidep.f90 ../src/lidep.f90:520:49: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:520:27: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:534:15: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/lidep.f90:536:44: 536 | integer, allocatable :: iwork(:),ifail(:) | 1 Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] ../src/lidep.f90:520:45: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:534:45: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/lidep.f90:536:35: 536 | integer, allocatable :: iwork(:),ifail(:) | 1 Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:534:17: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/lidep.f90:534:35: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:534:42: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/lidep.f90:520:53: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:473:48: 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:473:26: 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:491:36: 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) | 1 Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] ../src/lidep.f90:487:15: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/lidep.f90:489:44: 489 | integer, allocatable :: iwork(:),ifail(:) | 1 Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] ../src/lidep.f90:473:44: 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:487:45: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/lidep.f90:489:35: 489 | integer, allocatable :: iwork(:),ifail(:) | 1 Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:487:17: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/lidep.f90:487:35: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:487:42: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/lidep.f90:491:46: 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) | 1 Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] ../src/lidep.f90:473:52: 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:433:20: 433 | integer :: i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/lidep.f90:433:22: 433 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/lidep.f90:423:31: 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) | 1 Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:364:24: 364 | integer :: i,j,imax | 1 Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/lidep.f90:364:19: 364 | integer :: i,j,imax | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/lidep.f90:173:16: 173 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/lidep.f90:177:34: 177 | real(wp),allocatable :: P(:,:),P2(:,:) | 1 Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] ../src/lidep.f90:177:42: 177 | real(wp),allocatable :: P(:,:),P2(:,:) | 1 Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] ../src/lidep.f90:124:19: 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] ../src/lidep.f90:124:25: 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/lidep.f90:124:27: 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] [220/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_qpot.f90.o -c ../src/qpot.f90 ../src/qpot.f90:202:48: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/qpot.f90:200:13: 200 | logical da | 1 Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:27: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/qpot.f90:201:18: 201 | integer iat,i,j,k,nn,ni | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/qpot.f90:201:26: 201 | integer iat,i,j,k,nn,ni | 1 Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/qpot.f90:201:23: 201 | integer iat,i,j,k,nn,ni | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:45: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:33: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:30: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/qpot.f90:136:18: 136 | integer i,j,k,l,n | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/qpot.f90:28:26: 28 | character(80) fname,a80 | 1 Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] ../src/qpot.f90:26:33: 26 | integer i,j,k,nread,at(natoms) | 1 Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/qpot.f90:29:13: 29 | logical ex | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/qpot.f90:28:22: 28 | character(80) fname,a80 | 1 Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/qpot.f90:18:29: 18 | subroutine qpotini(natoms,iat,xyz) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] ../src/qpot.f90:26:22: 26 | integer i,j,k,nread,at(natoms) | 1 Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] ../src/qpot.f90:27:26: 27 | real(wp) xyzf(3,natoms),rij(3) | 1 Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] ../src/qpot.f90:57:17: 57 | integer n,nn,j,nat,k,nfix | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/qpot.f90:57:23: 57 | integer n,nn,j,nat,k,nfix | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/qpot.f90:88:30: 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] [221/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_readin.f90.o -c ../src/readin.f90 ../src/readin.f90:337:31: 337 | subroutine readlog(fname,nat,at,xyz,nstruc) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/readin.f90:348:26: 348 | real(wp) :: floats(3),f | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/readin.f90:350:18: 350 | integer :: j,k,cs,cf,ncheck | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/readin.f90:350:31: 350 | integer :: j,k,cs,cf,ncheck | 1 Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] ../src/readin.f90:292:21: 292 | integer :: i,j,k,l,err | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] [222/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 ../src/shake_module.f90:141:2: 141 | 99 ncons = nconsu | 1 Warning: Label 99 at (1) defined but not used [-Wunused-label] ../src/shake_module.f90:168:13: 168 | real(wp) r, dev,dist,denom | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/shake_module.f90:163:18: 163 | real(wp) vel(3) | 1 Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] ../src/shake_module.f90:161:20: 161 | real(wp) virsh(3),tstep | 1 Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] ../src/shake_module.f90:50:19: 50 | integer :: nbond | 1 Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] ../src/shake_module.f90: In function ‘__xtb_shake_MOD_init_shake’: ../src/shake_module.f90:89:15: warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] 89 | if(at(jmin).eq.1) then | ^ ../src/shake_module.f90:53:30: note: ‘jmin’ was declared here 53 | integer :: iat,jat,i,j,jmin | ^ [223/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 ../src/io/reader/orca.f90:50:41: 50 | integer :: error, ndim, ii, jj, jbatch, iline | 1 Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] ../src/io/reader/orca.f90:38:47: 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] [224/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 [225/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_esp.f.o -c ../src/esp.f ../src/esp.f:404:17: 404 | integer i,j,k,nbin,bin(10) | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/esp.f:316:17: 316 | dimension d(3),dd(84),ddd(35) | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/esp.f:258:46: 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/esp.f:256:21: 256 | integer i,j,k,l,iprimcount,jprimcount | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/esp.f:257:45: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] ../src/esp.f:257:48: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/esp.f:257:40: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/esp.f:257:42: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/esp.f:257:51: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/esp.f:257:54: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/esp.f:196:45: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/esp.f:196:37: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] ../src/esp.f:196:41: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] ../src/esp.f:180:41: 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, | 1 Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] ../src/esp.f:194:21: 194 | integer i,j,k,l,iprimcount,jprimcount,ppp | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/esp.f:195:45: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] ../src/esp.f:195:48: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/esp.f:195:40: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/esp.f:195:42: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/esp.f:195:51: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/esp.f:195:54: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/esp.f:196:33: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/esp.f:197:25: 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] [226/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_filetools.F90.o -c ../src/filetools.F90 [227/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 [228/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_embedding.f90.o -c ../src/embedding.f90 ../src/embedding.f90:269:17: 269 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/embedding.f90:66:30: 66 | subroutine read_pcem(iunit,env,pcem,jData) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] [229/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 ../src/metadynamic.f90:195:41: 195 | subroutine set_metadynamic(metavar,nat,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:113:39: 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:113:43: 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:91:46: 91 | subroutine load_metadynamic(metavar,nat,at,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:21:37: 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:36:18: 36 | integer :: i,j,k,iref,iat | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/metadynamic.f90:36:20: 36 | integer :: i,j,k,iref,iat | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/metadynamic.f90: In function ‘__xtb_metadynamic_MOD_load_rmsdbias’: ../src/metadynamic.f90:141:46: warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] 141 | open(unit, file=metavar%fname, iostat=stat) | ^ ../src/metadynamic.f90:126:40: note: ‘unit’ declared here 126 | integer :: ii, nn, mm, cc, stat, unit | ^ [230/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_spline2.f90.o -c ../src/spline2.f90 [231/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_spline3.f90.o -c ../src/spline3.f90 ../src/spline3.f90:151:27: 151 | integer ( kind = 4 ) info | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] [232/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 ../src/splitparam.f90:94:25: 94 | subroutine cmafrag(nat,at,xyz,r1,r2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/splitparam.f90:67:18: 67 | real(wp) :: r,f,rco | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/splitparam.f90:66:20: 66 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [233/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 ../src/read_gfn_param.f90:30:44: 30 | (env, iunit,globpar,xtbData,initialize) | 1 Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] [234/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_docking_param.f90.o -c ../src/docking/param.f90 ../src/docking/param.f90:1014:41: 1014 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:995:20: 995 | integer :: iat, i, j | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:995:26: 995 | integer :: iat, i, j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:969:37: 969 | real(wp) :: r, tr, xi(3), cntmp | 1 Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:969:19: 969 | real(wp) :: r, tr, xi(3), cntmp | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:897:29: 897 | & lmo1, lmo2, rlmo1, rlmo2) | 1 Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] ../src/docking/param.f90:897:35: 897 | & lmo1, lmo2, rlmo1, rlmo2) | 1 Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] ../src/docking/param.f90:708:18: 708 | integer :: i, j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:575:18: 575 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:562:18: 562 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:325:59: 325 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) | 1 Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] ../src/docking/param.f90:325:63: 325 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) | 1 Warning: Unused dummy argument ‘l2’ at (1) [-Wunused-dummy-argument] ../src/docking/param.f90: In function ‘__xtb_docking_param_MOD_rot4’: ../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.offset’ is used uninitialized [-Wuninitialized] 578 | tmp = matmul(rotm, tmp) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here 1231 | end module xtb_docking_param | ^ ../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] 578 | tmp = matmul(rotm, tmp) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here 1231 | end module xtb_docking_param | ^ ../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] 578 | tmp = matmul(rotm, tmp) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here 1231 | end module xtb_docking_param | ^ ../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] 578 | tmp = matmul(rotm, tmp) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here 1231 | end module xtb_docking_param | ^ ../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] 578 | tmp = matmul(rotm, tmp) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here 1231 | end module xtb_docking_param | ^ ../src/docking/param.f90: In function ‘__xtb_docking_param_MOD_rot3’: ../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.offset’ is used uninitialized [-Wuninitialized] 564 | xyz = matmul(rotm, xyz) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here 1231 | end module xtb_docking_param | ^ ../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] 564 | xyz = matmul(rotm, xyz) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here 1231 | end module xtb_docking_param | ^ ../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] 564 | xyz = matmul(rotm, xyz) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here 1231 | end module xtb_docking_param | ^ ../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] 564 | xyz = matmul(rotm, xyz) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here 1231 | end module xtb_docking_param | ^ ../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] 564 | xyz = matmul(rotm, xyz) | ^ ../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here 1231 | end module xtb_docking_param | ^ [235/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 ../src/main/geometry.f90:131:16: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:132:18: 132 | integer :: iat,jat | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:133:19: 133 | integer :: imax,imin | 1 Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:133:24: 133 | integer :: imax,imin | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:131:18: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:132:22: 132 | integer :: iat,jat | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:131:20: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:131:22: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:131:24: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:149:25: 149 | real(wp) :: moments(3) | 1 Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:323:18: 323 | integer :: imax,imin | 1 Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:323:23: 323 | integer :: imax,imin | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:462:29: 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/main/geometry.f90:290:18: 290 | integer :: imax,imin | 1 Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:290:23: 290 | integer :: imax,imin | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:419:27: 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [236/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 ../src/axis_trafo.f90:369:5: 369 | 80 evec(j,1)=-evec(j,1) | 1 Warning: Label 80 at (1) defined but not used [-Wunused-label] ../src/axis_trafo.f90:305:34: 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/axis_trafo.f90:206:30: 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/axis_trafo.f90:115:28: 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/axis_trafo.f90:21:27: 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] [237/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 ../src/scc_core.f90:801:8: 801 | H4 = H | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/scc_core.f90:802:8: 802 | S4 = S | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/scc_core.f90:1462:23: 1462 | real(wp) ntot,fracz | 1 Warning: Unused variable ‘fracz’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1450:59: 1450 | subroutine setzshell(xtbData,n,at,nshell,z,zsh,e,gfn_method) | 1 Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1463:41: 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1463:14: 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1463:36: 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1416:59: 1416 | subroutine iniqshell(xtbData,n,at,z,nshell,q,qsh,gfn_method) | 1 Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1427:45: 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1427:18: 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1427:40: 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1397:17: 1397 | integer i,j,ii,jj,js,mmm(20) | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1355:23: 1355 | integer i,j,ii,jj,ij | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1349:19: 1349 | subroutine mpopsh(n,nao,nshell,ao2sh,S,P,qsh) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1323:23: 1323 | integer i,j,ii,jj,ij,is,js,mmm(20) | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1293:19: 1293 | subroutine mpopao(n,nao,S,P,qao) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1274:23: 1274 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1274:26: 1274 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1274:29: 1274 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1245:23: 1245 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1245:26: 1245 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1245:29: 1245 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1194:44: 1194 | subroutine get_unrestricted_wiberg(n,ndim,at,xyz,Pa,Pb,S,wb,fila2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1159:31: 1159 | subroutine get_wiberg(n,ndim,at,xyz,P,S,wb,fila2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:970:31: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:970:34: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:970:24: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:970:28: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:970:26: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:874:36: 874 | subroutine solve(full,ndim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:886:12: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:886:42: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:886:14: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:886:46: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:886:39: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:20: 889 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:23: 889 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:14: 889 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:17: 889 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:772:37: 772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:787:35: 787 | real(wp),allocatable :: aux (:) | 1 Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:785:12: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:772:33: 772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:785:42: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:785:14: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:785:46: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:785:39: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:20: 788 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:23: 788 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:14: 788 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:17: 788 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:729:31: 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:704:21: 704 | real(wp) :: rab,k1,rr,r,rf1,rf2,dx,dy,dz,a | 1 Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:655:28: 655 | pure subroutine electro(n,at,nbf,nshell,ies,H0,P,dq,dqsh,es,scc) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:668:18: 668 | real(wp) :: ehb ! not used | 1 Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:671:18: 671 | real(wp) :: h,t | 1 Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:368:22: 368 | real(wp) :: eh1,dum,tgb | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:368:18: 368 | real(wp) :: eh1,dum,tgb | 1 Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:19: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:366:21: 366 | integer :: ishell,jshell | 1 Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:24: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:366:28: 366 | integer :: ishell,jshell | 1 Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:29: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:31: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:33: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:241:23: 241 | & minpr,pr, & | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:231:33: 231 | & q,dipm,qp,qq,qlmom,qsh,zsh, & | 1 Warning: Unused dummy argument ‘qlmom’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:367:17: 367 | real(wp) :: t8,t9 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:367:20: 367 | real(wp) :: t8,t9 | 1 Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:368:26: 368 | real(wp) :: eh1,dum,tgb | 1 Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:239:35: 239 | & H0,H,S,dpint,qpint,X,P,ies, & | 1 Warning: Unused dummy argument ‘x’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:229:26: 229 | subroutine scc(env,xtbData,solver,n,nel,nopen,ndim,ndp,nqp,nmat,nshell, & | 1 Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:151:61: 151 | H,S,dpint,qpint,vs,vd,vq,aoat2,ao2sh) | 1 Warning: Unused dummy argument ‘ao2sh’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:150:32: 150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:176:21: 176 | integer :: ishell,jshell | 1 Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:176:28: 176 | integer :: ishell,jshell | 1 Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:175:23: 175 | integer :: ii,jj,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:150:44: 150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,& | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:177:25: 177 | real(wp) :: dum,eh1,t8,t9,tgb | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:177:28: 177 | real(wp) :: dum,eh1,t8,t9,tgb | 1 Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:177:32: 177 | real(wp) :: dum,eh1,t8,t9,tgb | 1 Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:111:32: 111 | & H0, S, shellShift, aoat2, ao2sh) | 1 Warning: Unused dummy argument ‘aoat2’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:110:33: 110 | subroutine buildIsotropicH1(n, at, ndim, nshell, nmat, matlist, H, & | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:129:18: 129 | real(wp) :: dum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:128:17: 128 | integer :: ii,jj,kk | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:128:20: 128 | integer :: ii,jj,kk | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:128:23: 128 | integer :: ii,jj,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:130:21: 130 | real(wp) :: eh1,t8,t9,tgb,h1 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:130:24: 130 | real(wp) :: eh1,t8,t9,tgb,h1 | 1 Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:130:28: 130 | real(wp) :: eh1,t8,t9,tgb,h1 | 1 Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:729:24: 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] [238/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 ../src/gfnff/gfnff_qm.f90:22:26: 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] [239/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_geosum.f90.o -c ../src/geosum.f90 ../src/geosum.f90:34:22: 34 | integer nm,ij,m,iat,jat, nsel | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/geosum.f90:34:16: 34 | integer nm,ij,m,iat,jat, nsel | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/geosum.f90:33:28: 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/geosum.f90:35:26: 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] ../src/geosum.f90:34:26: 34 | integer nm,ij,m,iat,jat, nsel | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/geosum.f90:33:34: 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 | 1 Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] ../src/geosum.f90:34:13: 34 | integer nm,ij,m,iat,jat, nsel | 1 Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] ../src/geosum.f90:31:20: 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] ../src/geosum.f90:31:24: 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] ../src/geosum.f90:31:28: 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] [240/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 ../src/grad_core.f90:33:41: 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) | 1 Warning: Unused PRIVATE module variable ‘mmm’ declared at (1) [-Wunused-value] ../src/grad_core.f90:47:35: 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:47:39: 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz | 1 Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:47:43: 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz | 1 Warning: Unused variable ‘rf2’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:42: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:46: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:54: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:34: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:50: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] [241/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 ../src/intmodes.f90:897:26: 897 | pure subroutine cma(nat,at,xyz,sum3) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:275:18: 275 | integer :: i,j,k,m,nm,ntot,mm | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:275:33: 275 | integer :: i,j,k,m,nm,ntot,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:264:33: 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& | 1 Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:264:40: 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:276:16: 276 | real(wp) :: r,sum3(3),one | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:106:21: 106 | subroutine bzmat(n,at,xyzin,bmat) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:117:23: 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:117:29: 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:117:26: 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:37:28: 37 | integer k,j,kl,l,lend,n36 | 1 Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:36:16: 36 | real(wp) norm | 1 Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] [242/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini.f90.o -c ../src/gfnff/gfnff_ini.f90 ../src/gfnff/gfnff_ini.f90:397:24: 397 | rabd(k, i) = param%rad(mol%at(i)) + param%rad(mol%at(k)) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/gfnff_ini.f90:56:33: 56 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘aat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:56:29: 56 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘atb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:101:29: 101 | character(len=255) atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:56:25: 56 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘bat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:79:45: 79 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known | 1 Warning: Unused variable ‘cnij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:53:37: 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 Warning: Unused variable ‘current’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:66:39: 66 | real(wp) shift,dum,dum1,dum2,dum4,qafac,fqq,feta | 1 Warning: Unused variable ‘dum4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:79:40: 79 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:56:37: 56 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘hat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:56:17: 56 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:56:21: 56 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘hbh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:79:19: 79 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known | 1 Warning: Unused variable ‘heavy’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:51:77: 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘jdum’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:51:69: 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘ka’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:53:25: 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:50:33: 50 | integer ati,atj,atk,i,j,k,l,lin,nn,ii,jj,kk,ll,m,rings,ia,ja,ij,ix,nnn,idum,ip,ji,no,nbi | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:53:22: 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 Warning: Unused variable ‘maxhb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:53:29: 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 Warning: Unused variable ‘n13’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:51:48: 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘nn1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:51:52: 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘nn2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:72:24: 72 | real(wp) fkl,qreps,fbsmall,bohr | 1 Warning: Unused variable ‘qreps’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:51:44: 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘ringtyp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:78:60: 78 | logical lring,picon,notpicon,bridge,sp3ij,ccij,success | 1 Warning: Unused variable ‘success’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:71:21: 71 | real(wp) xx(20) | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90: In function ‘specialtorslist.1’: ../src/gfnff/gfnff_ini.f90:1936:41: warning: ‘jj’ may be used uninitialized [-Wmaybe-uninitialized] 1936 | & .and.mol%at(jj).eq.6.and.mol%at(kk).eq.6) then | ^ ../src/gfnff/gfnff_ini.f90:1911:24: note: ‘jj’ was declared here 1911 | integer :: i,j,k,ii,jj,kk,ll,idx | ^ ../src/gfnff/gfnff_ini.f90:1936:41: warning: ‘kk’ may be used uninitialized [-Wmaybe-uninitialized] 1936 | & .and.mol%at(jj).eq.6.and.mol%at(kk).eq.6) then | ^ ../src/gfnff/gfnff_ini.f90:1911:27: note: ‘kk’ was declared here 1911 | integer :: i,j,k,ii,jj,kk,ll,idx | ^ ../src/gfnff/gfnff_ini.f90: In function ‘__xtb_gfnff_ini_MOD_gfnff_ini’: ../src/gfnff/gfnff_ini.f90:541:41: warning: ‘ifrag’ may be used uninitialized [-Wmaybe-uninitialized] 541 | dum2=topo%qfrag(ifrag) ! save | ^ ../src/gfnff/gfnff_ini.f90:55:51: note: ‘ifrag’ was declared here 55 | integer qloop_count,nf,nsi,nmet,nhi,nhj,ifrag | ^ [243/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_hessian.F90.o -c ../src/hessian.F90 ../src/hessian.F90:515:43: 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/hessian.F90:515:45: 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/hessian.F90:489:11: 489 | & env,mol,hbias) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:515:19: 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/hessian.F90:515:21: 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/hessian.F90:515:23: 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/hessian.F90:76:24: 76 | type(TRestart) :: chk | 1 Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable] ../src/hessian.F90:80:43: 80 | real(wp) :: sum1,sum2,trdip(3),dipole(3) | 1 Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable] ../src/hessian.F90:78:46: 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/hessian.F90:78:42: 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] ../src/hessian.F90:79:19: 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘dumj’ declared at (1) [-Wunused-variable] ../src/hessian.F90:67:20: 67 | real(wp) :: ebias | 1 Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] ../src/hessian.F90:66:18: 66 | real(wp) :: eel | 1 Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] ../src/hessian.F90:113:17: 113 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/hessian.F90:33:15: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:33:28: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1 Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:111:16: 111 | logical :: ex,rd | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/hessian.F90:114:46: 114 | character(len=:),allocatable :: hname,fname | 1 Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/hessian.F90:33:31: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1 Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:79:59: 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] ../src/hessian.F90:79:54: 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘hof’ declared at (1) [-Wunused-variable] ../src/hessian.F90:112:17: 112 | integer :: ich ! file handle | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/hessian.F90:83:33: 83 | integer :: nread,kend,lowmode | 1 Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] ../src/hessian.F90:33:23: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1 Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:89:20: 89 | !$ integer :: nproc | 1 Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] ../src/hessian.F90:83:20: 83 | integer :: nread,kend,lowmode | 1 Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] ../src/hessian.F90:82:59: 82 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj | 1 Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] ../src/hessian.F90:78:21: 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/hessian.F90:82:62: 82 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj | 1 Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] ../src/hessian.F90:77:33: 77 | type(scc_results) :: sccr,sccl | 1 Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable] ../src/hessian.F90:81:31: 81 | real(wp) :: trpol(3),sl(3,3) | 1 Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable] ../src/hessian.F90:80:19: 80 | real(wp) :: sum1,sum2,trdip(3),dipole(3) | 1 Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] ../src/hessian.F90:78:37: 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/hessian.F90:78:34: 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/hessian.F90:109:26: 109 | type(TMolecule) :: tmol | 1 Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable] ../src/hessian.F90:81:23: 81 | real(wp) :: trpol(3),sl(3,3) | 1 Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] ../src/hessian.F90:79:26: 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/hessian.F90:79:29: 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/hessian.F90:78:31: 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] ../src/hessian.F90: In function ‘__xtb_hessian_MOD_distort’: ../src/hessian.F90:621:17: warning: ‘xyz2.offset’ is used uninitialized [-Wuninitialized] 621 | xyz2 = mol%xyz | ^ ../src/hessian.F90:618:37: note: ‘xyz2’ declared here 618 | real(wp), allocatable :: xyz2(:,:) | ^ ../src/hessian.F90:621:17: warning: ‘xyz2.dim[0].lbound’ is used uninitialized [-Wuninitialized] 621 | xyz2 = mol%xyz | ^ ../src/hessian.F90:618:37: note: ‘xyz2’ declared here 618 | real(wp), allocatable :: xyz2(:,:) | ^ ../src/hessian.F90:621:17: warning: ‘xyz2.dim[0].ubound’ is used uninitialized [-Wuninitialized] 621 | xyz2 = mol%xyz | ^ ../src/hessian.F90:618:37: note: ‘xyz2’ declared here 618 | real(wp), allocatable :: xyz2(:,:) | ^ ../src/hessian.F90:621:17: warning: ‘xyz2.dim[1].lbound’ is used uninitialized [-Wuninitialized] 621 | xyz2 = mol%xyz | ^ ../src/hessian.F90:618:37: note: ‘xyz2’ declared here 618 | real(wp), allocatable :: xyz2(:,:) | ^ ../src/hessian.F90:621:17: warning: ‘xyz2.dim[1].ubound’ is used uninitialized [-Wuninitialized] 621 | xyz2 = mol%xyz | ^ ../src/hessian.F90:618:37: note: ‘xyz2’ declared here 618 | real(wp), allocatable :: xyz2(:,:) | ^ [244/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_setup.f90.o -c ../src/gfnff/gfnff_setup.f90 ../src/gfnff/gfnff_setup.f90:49:26: 49 | logical :: ex | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] [245/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_constr.f90.o -c ../src/constr.f90 ../src/constr.f90:174:13: 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/constr.f90:174:60: 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] ../src/constr.f90:173:66: 173 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/constr.f90:495:42: 495 | & sinphi,cosphi,onenner,thab,thbc,& | 1 Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] ../src/constr.f90:495:47: 495 | & sinphi,cosphi,onenner,thab,thbc,& | 1 Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] ../src/constr.f90:500:52: 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] ../src/constr.f90:653:15: 653 | & rab,rbc,thab,thbc,valijk,& | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/constr.f90:653:19: 653 | & rab,rbc,thab,thbc,valijk,& | 1 Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/constr.f90:654:31: 654 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] ../src/constr.f90:87:26: 87 | real(wp) phi,valijkl,a1,a2 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/constr.f90:87:29: 87 | real(wp) phi,valijkl,a1,a2 | 1 Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] ../src/constr.f90:87:23: 87 | real(wp) phi,valijkl,a1,a2 | 1 Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] ../src/constr.f90:777:27: 777 | & vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] ../src/constr.f90:777:32: 777 | & vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] [246/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 ../src/xtb/hamiltonian.f90:612:49: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:616:61: 616 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:616:35: 616 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:43: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:613:14: 613 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:613:17: 613 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:14: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:38: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:41: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:35: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:44: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:18: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:29: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:20: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:47: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:50: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:32: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:566:16: 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:566:21: 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:614:47: 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:615:57: 615 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:616:48: 616 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:18: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:21: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:615:37: 615 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:615:44: 615 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:614:25: 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:614:34: 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:614:43: 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:615:30: 615 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:57: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:53: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:48: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:15: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:616:22: 616 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:31: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:37: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:43: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:27: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:30: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:33: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:36: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:16: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:21: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:26: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:24: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:49: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:416:61: 416 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:416:35: 416 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:43: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:413:14: 413 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:413:17: 413 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:53: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:14: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:38: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:41: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:35: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:44: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:18: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:29: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:20: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:47: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:50: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:32: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:368:75: 368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:368:80: 368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:414:47: 414 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:415:57: 415 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:416:48: 416 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:18: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:21: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:415:37: 415 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:415:44: 415 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:414:25: 414 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:414:34: 414 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:414:43: 414 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:415:30: 415 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:57: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:53: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:48: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:15: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:416:22: 416 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:31: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:37: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:43: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:27: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:30: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:33: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:36: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:16: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:21: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:26: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:24: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:49: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:52: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:190:19: 190 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:14: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:17: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:20: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:43: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:189:27: 189 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:189:30: 189 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:14: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:38: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:41: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:35: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:44: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:18: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:29: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:20: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:47: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:50: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:32: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:146:50: 146 | subroutine build_SDQH0(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:190:27: 190 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:18: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:21: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:34: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:30: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:25: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:15: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:36: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:42: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:27: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:30: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:33: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:36: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:41: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:26: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:31: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:24: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90: In function ‘__xtb_xtb_hamiltonian_MOD_build_dsdqh0_noreset._omp_fn.0’: ../src/xtb/hamiltonian.f90:712:64: warning: ‘stmp’ may be used uninitialized [-Wmaybe-uninitialized] 712 | g_xyz(ixyz) = g_xyz(ixyz)+stmp+dtmp+qtmp | ^ ../src/xtb/hamiltonian.f90:614:16: note: ‘stmp’ was declared here 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ [247/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 ../src/dynamic.f90:895:0: 895 | integer function irand(n) | Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] ../src/dynamic.f90:805:3: 805 | 20 call ekinet(n,velo,mass,edum) | 1 Warning: Label 20 at (1) defined but not used [-Wunused-label] ../src/dynamic.f90:899:9: 899 | irand=n*x | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:249:10: 249 | cdump0=set%dump_md/set%tstep_md ! scoord | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:250:12: 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:273:8: 273 | nmax=tmax*1000/tstep0 | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:274:24: 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:897:14: 897 | real x,ranf | 1 Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:862:35: 862 | integer, allocatable :: iseed(:) | 1 Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:861:14: 861 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:858:14: 858 | real x,ranf | 1 Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:835:40: 835 | character(len=:),allocatable :: fname | 1 Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:787:23: 787 | integer iat(n),nh,i,j | 1 Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:732:26: 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/dynamic.f90:180:38: 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:180:32: 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:177:47: 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt | 1 Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:177:40: 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt | 1 Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:180:49: 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:178:18: 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:175:24: 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr | 1 Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:182:17: 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:202:19: 202 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:200:40: 200 | character(len=:),allocatable :: fname | 1 Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:28: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:58: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:22: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:34: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:31: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:25: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:37: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:182:59: 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:42: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:175:19: 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:193:36: 193 | real(wp),allocatable :: tmpx(:,:) | 1 Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:180:42: 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:178:37: 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/dynamic.f90: In function ‘__xtb_dynamic_MOD_md’: ../src/dynamic.f90:633:15: warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes | ^ ../src/dynamic.f90:196:38: note: ‘intgeo.dim[1].stride’ was declared here 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ ../src/dynamic.f90:633:15: warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes | ^ ../src/dynamic.f90:196:38: note: ‘intgeo.offset’ was declared here 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ ../src/dynamic.f90:649:45: warning: ‘intgeoav.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 649 | intgeoav = intgeoav + intgeo-intgeo0 | ^ ../src/dynamic.f90:197:40: note: ‘intgeoav.dim[0].ubound’ was declared here 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) | ^ ../src/dynamic.f90:649:45: warning: ‘intgeoav.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 649 | intgeoav = intgeoav + intgeo-intgeo0 | ^ ../src/dynamic.f90:197:40: note: ‘intgeoav.dim[1].ubound’ was declared here 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) | ^ ../src/dynamic.f90:649:45: warning: ‘intgeo.dim[1].lbound’ may be used uninitialized [-Wmaybe-uninitialized] 649 | intgeoav = intgeoav + intgeo-intgeo0 | ^ ../src/dynamic.f90:196:38: note: ‘intgeo.dim[1].lbound’ was declared here 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ ../src/dynamic.f90:649:45: warning: ‘intgeo.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] 649 | intgeoav = intgeoav + intgeo-intgeo0 | ^ ../src/dynamic.f90:196:38: note: ‘intgeo.dim[0].lbound’ was declared here 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ [248/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 ../src/xtb/hamiltonian_gpu.f90:1191:20: 1191 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:1090:20: 1090 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:62: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:49: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:819:61: 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:819:35: 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:43: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:816:14: 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:816:17: 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:53: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:14: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:38: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:41: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:35: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:44: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:29: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:20: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:47: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:50: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:32: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:771:79: 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:771:84: 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:817:47: 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:818:57: 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:819:48: 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:18: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:21: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:818:37: 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:818:44: 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:817:25: 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:817:34: 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:817:43: 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:818:30: 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:57: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:53: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:48: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:15: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:819:22: 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:31: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:37: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:43: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:27: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:30: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:33: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:36: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:816:26: 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:16: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:21: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:26: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:24: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:238:25: 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:241:19: 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:242:65: 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax | 1 Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:237:18: 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:199:59: 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:199:54: 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:241:27: 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:238:16: 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:90:51: 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) | 1 Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:103:30: 103 | real(wp) :: rab2,rab(3),est,gm | 1 Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:101:20: 101 | real(wp) :: gama,kab | 1 Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:103:33: 103 | real(wp) :: rab2,rab(3),est,gm | 1 Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:101:24: 101 | real(wp) :: gama,kab | 1 Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:103:26: 103 | real(wp) :: rab2,rab(3),est,gm | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:103:19: 103 | real(wp) :: rab2,rab(3),est,gm | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:1065:19: 1065 | subroutine dtrf_gpu(s,li,lj) | ^ Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] [249/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 ../src/sphereparam.f90:655:24: 655 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:655:35: 655 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:655:38: 655 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:606:24: 606 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:606:38: 606 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:512:39: 512 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:478:40: 478 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:444:40: 444 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:410:37: 410 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:374:38: 374 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:338:38: 338 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:154:28: 154 | subroutine getsphererad(n,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:160:21: 160 | real(wp) :: dum(3),rx,ry,rz | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:161:22: 161 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:161:16: 161 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:161:18: 161 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:161:20: 161 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] [250/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_local.f90.o -c ../src/local.f90 ../src/local.f90:298:19: 298 | rklmo(1:3,i)=ecent(i,1:3) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:299:19: 299 | rklmo( 4,i)=ecent(i, 4) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:300:19: 300 | rklmo( 5,i)=real(jdum) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:464:28: 464 | rklmo(1:3,n+k)= dtot(1:3) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:481:28: 481 | rklmo(1:3,n+k)= dtot(1:3) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:847:12: 847 | integer i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/local.f90:847:14: 847 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/local.f90:72:29: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1 Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] ../src/local.f90:73:28: 73 | character(len=80) :: atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/local.f90:72:32: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1 Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] ../src/local.f90:72:35: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/local.f90:70:25: 70 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) | 1 Warning: Unused variable ‘det’ declared at (1) [-Wunused-variable] ../src/local.f90:33:7: 33 | use xtb_docking_param, only : dipol, ehomo, elumo | 1 Warning: Unused module variable ‘dipol’ which has been explicitly imported at (1) [-Wunused-variable] ../src/local.f90:33:7: 33 | use xtb_docking_param, only : dipol, ehomo, elumo | 1 Warning: Unused module variable ‘ehomo’ which has been explicitly imported at (1) [-Wunused-variable] ../src/local.f90:33:7: 33 | use xtb_docking_param, only : dipol, ehomo, elumo | 1 Warning: Unused module variable ‘elumo’ which has been explicitly imported at (1) [-Wunused-variable] ../src/local.f90:20:72: 20 | subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,results) | 1 Warning: Unused dummy argument ‘gbsa’ at (1) [-Wunused-dummy-argument] ../src/local.f90:66:47: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/local.f90:66:29: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘imo1’ declared at (1) [-Wunused-variable] ../src/local.f90:66:34: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘imo2’ declared at (1) [-Wunused-variable] ../src/local.f90:61:33: 61 | integer, allocatable :: ind(:) | 1 Warning: Unused variable ‘ind’ declared at (1) [-Wunused-variable] ../src/local.f90:77:34: 77 | integer LWORK,IWORK,LIWORK,INFO | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/local.f90:65:46: 65 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) | 1 Warning: Unused variable ‘isc’ declared at (1) [-Wunused-variable] ../src/local.f90:65:50: 65 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) | 1 Warning: Unused variable ‘iso’ declared at (1) [-Wunused-variable] ../src/local.f90:66:39: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘iso1’ declared at (1) [-Wunused-variable] ../src/local.f90:66:44: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘iso2’ declared at (1) [-Wunused-variable] ../src/local.f90:77:22: 77 | integer LWORK,IWORK,LIWORK,INFO | 1 Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/local.f90:66:17: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘lamdu1’ declared at (1) [-Wunused-variable] ../src/local.f90:66:24: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘lamdu2’ declared at (1) [-Wunused-variable] ../src/local.f90:77:29: 77 | integer LWORK,IWORK,LIWORK,INFO | 1 Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] ../src/local.f90:77:16: 77 | integer LWORK,IWORK,LIWORK,INFO | 1 Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] ../src/local.f90:68:43: 68 | integer i1,i2,i3,is3,ipi,piset(nat),ncyc,j1,j2,smo,pmo,nl,nm,nr | 1 Warning: Unused variable ‘ncyc’ declared at (1) [-Wunused-variable] ../src/local.f90:45:36: 45 | real(wp),allocatable :: oc(:,:,:) | 1 Warning: Unused variable ‘oc’ declared at (1) [-Wunused-variable] ../src/local.f90:72:26: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1 Warning: Unused variable ‘praxis’ declared at (1) [-Wunused-variable] ../src/local.f90:48:36: 48 | real(wp),allocatable :: qua (:,:) | 1 Warning: Unused variable ‘qua’ declared at (1) [-Wunused-variable] ../src/local.f90:71:53: 71 | real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/local.f90:71:56: 71 | real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/local.f90:57:32: 57 | real(wp),allocatable :: rr(:) | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/local.f90:70:72: 70 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) | 1 Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] ../src/local.f90:59:38: 59 | real(wp),allocatable :: xyztmp(:,:) | 1 Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] [251/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 ../src/pocketscan.f90:120:30: 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/pocketscan.f90:243:16: 243 | integer i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/pocketscan.f90:234:30: 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/pocketscan.f90:32:20: 32 | character*2 dummy | 1 Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] ../src/pocketscan.f90:28:22: 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/pocketscan.f90: In function ‘pocketrotation_’: ../src/pocketscan.f90:150:33: warning: ‘__var_1_mmb.offset’ is used uninitialized [-Wuninitialized] 150 | turncrd0=matmul(trfm,turncrd0) | ^ ../src/pocketscan.f90:22:21: note: ‘__var_1_mmb’ declared here 22 | subroutine pocketscan(n,at,xyz,nout) | ^ ../src/pocketscan.f90:150:33: warning: ‘__var_1_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] 150 | turncrd0=matmul(trfm,turncrd0) | ^ ../src/pocketscan.f90:22:21: note: ‘__var_1_mmb’ declared here 22 | subroutine pocketscan(n,at,xyz,nout) | ^ ../src/pocketscan.f90:150:33: warning: ‘__var_1_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] 150 | turncrd0=matmul(trfm,turncrd0) | ^ ../src/pocketscan.f90:22:21: note: ‘__var_1_mmb’ declared here 22 | subroutine pocketscan(n,at,xyz,nout) | ^ ../src/pocketscan.f90:150:33: warning: ‘__var_1_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] 150 | turncrd0=matmul(trfm,turncrd0) | ^ ../src/pocketscan.f90:22:21: note: ‘__var_1_mmb’ declared here 22 | subroutine pocketscan(n,at,xyz,nout) | ^ ../src/pocketscan.f90:150:33: warning: ‘__var_1_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] 150 | turncrd0=matmul(trfm,turncrd0) | ^ ../src/pocketscan.f90:22:21: note: ‘__var_1_mmb’ declared here 22 | subroutine pocketscan(n,at,xyz,nout) | ^ [252/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 ../src/extern/mopac.f90:361:36: 361 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:361:25: 361 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:270:42: 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:297:19: 297 | integer :: i,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:301:19: 301 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:298:25: 298 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:270:63: 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:202:27: 202 | real(wp) :: dum(10),edum | 1 Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:65:15: 65 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [253/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 ../src/extern/turbomole.f90:562:40: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) | 1 Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:562:46: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) | 1 Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:562:23: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:562:52: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) | 1 Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:547:36: 547 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:547:25: 547 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:469:32: 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) | 1 Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:469:35: 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) | 1 Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:469:38: 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) | 1 Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:212:26: 212 | character(len=255) atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:180:88: 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) | 1 Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:180:46: 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) | 1 Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:180:52: 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) | 1 Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:112:19: 112 | integer :: i,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:116:19: 116 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:113:25: 113 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:85:63: 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90: In function ‘__xtb_extern_turbomole_MOD_rdtm’: ../src/extern/turbomole.f90:504:6: warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] 504 | if(nl.lt.2)then | ^ ../src/extern/turbomole.f90:467:26: note: ‘nl’ was declared here 467 | integer n, iunit, i, nl, j, nn | ^ [254/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 ../src/extern/orca.f90:610:31: 610 | pure function to_hex(val, width) result(string) | 1 Warning: Unused dummy argument ‘width’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:574:36: 574 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:505:40: 505 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) | 1 Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:524:17: 524 | integer :: i,j,err | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:527:39: 527 | character(len=:),allocatable :: line | 1 Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:505:46: 505 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) | 1 Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:505:52: 505 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) | 1 Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:413:42: 413 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:440:19: 440 | integer :: i,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:444:19: 444 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:441:25: 441 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:413:63: 413 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:338:17: 338 | integer :: i,j,err | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:342:39: 342 | character(len=:),allocatable :: line | 1 Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:74:28: 74 | character(len=5) :: chdum | 1 Warning: Unused variable ‘chdum’ declared at (1) [-Wunused-variable] [255/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 ../src/extern/driver.f90:185:38: 185 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:185:27: 185 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:69:44: 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:96:21: 96 | integer :: i, ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/driver.f90:97:26: 97 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/driver.f90:69:65: 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:57:42: 57 | subroutine newDriverCalculator(self, env, ext) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90: In function ‘__xtb_extern_driver_MOD_singlepoint’: ../src/extern/driver.f90:123:13: warning: ‘cache’ may be used uninitialized [-Wmaybe-uninitialized] 123 | if (.not. cache) then | ^ ../src/extern/driver.f90:100:20: note: ‘cache’ was declared here 100 | logical :: cache, exist | ^ [256/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 ../src/tblite/calculator.F90:311:36: 311 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:311:25: 311 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:311:31: 311 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:245:42: 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:246:14: 246 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/tblite/calculator.F90:246:24: 246 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/tblite/calculator.F90:246:38: 246 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/tblite/calculator.F90:245:37: 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:245:54: 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:245:63: 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:245:27: 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:246:31: 246 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/tblite/calculator.F90:203:47: 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1 Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:203:52: 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:203:41: 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:108:52: 108 | subroutine newTBLiteCalculator(env, mol, calc, input) | 1 Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:108:39: 108 | subroutine newTBLiteCalculator(env, mol, calc, input) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] [257/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_calculator.f90.o -c ../src/gfnff/calculator.f90 ../src/gfnff/calculator.f90:327:36: 327 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/gfnff/calculator.f90:299:52: 299 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) | 1 Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/gfnff/calculator.f90:185:19: 185 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/gfnff/calculator.f90:183:25: 183 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/gfnff/calculator.f90:142:63: 142 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/gfnff/calculator.f90:93:26: 93 | logical :: exist, okbas | 1 Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] [258/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 ../src/iff/iff_energy.f90:909:63: 909 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:909:56: 909 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:853:35: 853 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:853:39: 853 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:839:68: 839 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) | 1 Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:851:21: 851 | integer :: i, j, iat | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:839:63: 839 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) | 1 Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:853:23: 853 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:853:47: 853 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:854:35: 854 | real(wp) :: R06, R08, dc6, t6, t8 | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:854:39: 854 | real(wp) :: R06, R08, dc6, t6, t8 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:853:58: 853 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:694:26: 694 | integer :: i, j, ati, atj | 1 Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:694:31: 694 | integer :: i, j, ati, atj | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:691:48: 691 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 | 1 Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:691:55: 691 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 | 1 Warning: Unused variable ‘jij21’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:691:65: 691 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 | 1 Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:691:59: 691 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 | 1 Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:693:56: 693 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac | 1 Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:693:65: 693 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:692:63: 692 | real(wp) :: coup1, coup2, u0, u12, u21, ex, ex1, ex2, tmp, scal, expo | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:649:25: 649 | real(wp) :: apb, fn, s, e1, e2, c1, c2 | 1 Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:573:21: 573 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 | 1 Warning: Unused variable ‘apb’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:573:25: 573 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:573:67: 573 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:574:21: 574 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd | 1 Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:574:26: 574 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd | 1 Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:390:59: 390 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& | 1 Warning: Unused dummy argument ‘alpab’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:411:22: 411 | real(wp) :: edr1, edr2, edr3 | 1 Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:411:28: 411 | real(wp) :: edr1, edr2, edr3 | 1 Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:411:34: 411 | real(wp) :: edr1, edr2, edr3 | 1 Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:408:21: 408 | integer :: i, j, k, i1, i2, ij | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:408:24: 408 | integer :: i, j, k, i1, i2, ij | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:389:31: 389 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& | 1 Warning: Unused dummy argument ‘nl1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:389:36: 389 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& | 1 Warning: Unused dummy argument ‘nl2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:409:38: 409 | real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner | 1 Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:390:63: 390 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& | 1 Warning: Unused dummy argument ‘r0’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:347:21: 347 | logical :: echo | 1 Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:349:36: 349 | integer :: i, k, ii, j, jj, i0 | 1 Warning: Unused variable ‘i0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:349:28: 349 | integer :: i, k, ii, j, jj, i0 | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:349:32: 349 | integer :: i, k, ii, j, jj, i0 | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:349:21: 349 | integer :: i, k, ii, j, jj, i0 | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:348:19: 348 | logical :: lp | 1 Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:20: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:35:44: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1 Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:35:50: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1 Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:75:26: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:35: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:24: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:78:27: 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:29: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:28: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:78:42: 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees | 1 Warning: Unused variable ‘cl2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:35:33: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1 Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:35:38: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1 Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:75:68: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘dhrrho’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:74: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘dzpve’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:51: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:46: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘er2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:30: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:79: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘freq’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:51: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:73:62: 73 | real(wp) :: ed,es,ep,esl,ei,eabc,ect,ep2,esph,eadd,gborn,gsolv,dgrrho | 1 Warning: Unused variable ‘gborn’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:78:53: 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees | 1 Warning: Unused variable ‘h’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:45: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:89:32: 89 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86) | 1 Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:91:33: 91 | logical :: linear, ATM, ijh, ijx | 1 Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:91:38: 91 | logical :: linear, ATM, ijh, ijx | 1 Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:89:36: 89 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86) | 1 Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:91:23: 91 | logical :: linear, ATM, ijh, ijx | 1 Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:89:50: 89 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86) | 1 Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:80:70: 80 | real(wp) :: r2ab(n2, n1), r0tmp(n2, n1), r0tmp2(n2, n1), r, oner, sab(n2, n1) | 1 Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:92:32: 92 | character(len=4) :: pgroup | 1 Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:48: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘qt1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:53: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘qt2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:20: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:21: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘r06’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:23: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:77:68: 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 | 1 Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:77:74: 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 | 1 Warning: Unused variable ‘sum2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:68: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:58: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘symnum’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:39: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:43: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:77:56: 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:59: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:58: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:39: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:82:62: 82 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] [259/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 ../src/peeq_module.f90:1516:27: 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1520:61: 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1520:35: 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:16: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1516:18: 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1517:14: 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1517:17: 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:53: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1522:72: 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz | 1 Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1522:28: 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz | 1 Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:38: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:41: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:35: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:44: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:18: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:57: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:29: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:20: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:47: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:50: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:32: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1475:21: 1475 | & thr, nao, nbf, at, xyz, trans, P, Pew, g, sigma, dHdcn, dHdq) | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:1518:47: 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:57: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1520:48: 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:21: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:18: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:21: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:37: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:44: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1518:25: 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1518:34: 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1518:43: 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:30: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:57: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:53: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:48: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:15: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1520:22: 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:31: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:37: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:43: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:27: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:30: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:33: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:36: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1516:16: 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:16: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:21: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:26: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:24: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1535:17: 1535 | integer :: tx,ty,tz | 1 Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1535:20: 1535 | integer :: tx,ty,tz | 1 Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1535:23: 1535 | integer :: tx,ty,tz | 1 Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1282:27: 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1286:61: 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1286:35: 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:16: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1282:18: 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1283:14: 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1283:17: 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:53: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1288:72: 1288 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz | 1 Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:38: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:41: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:35: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:44: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:18: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:57: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:29: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:20: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:47: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:50: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:32: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1240:21: 1240 | & thr, nao, nbf, at, xyz, lattice, P, Pew, g, sigma, dHdcn, dHdq, wsc) | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:1284:47: 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:57: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1286:48: 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:21: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:18: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:21: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:37: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:44: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1284:25: 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1284:34: 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1284:43: 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:30: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:57: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:53: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:48: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:15: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1286:22: 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:31: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:37: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:43: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:27: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:30: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:33: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:36: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1282:16: 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:16: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:21: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:26: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:24: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:47: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1086:45: 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1086:19: 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:14: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:17: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:20: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:38: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1084:27: 1084 | real(wp) ri(3),rj(3),f1,f2 | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1084:30: 1084 | real(wp) ri(3),rj(3),f1,f2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1092:14: 1092 | integer kat | 1 Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:38: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:41: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:35: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:44: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:18: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:29: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:20: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:47: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:50: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:32: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1043:71: 1043 | subroutine pbc_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:1086:55: 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1086:27: 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:18: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:21: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:34: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:30: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:25: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:15: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1087:22: 1087 | real(wp) sstmp(6,6) !TESTST | 1 Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:36: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:42: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:27: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:30: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:33: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:36: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:16: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:21: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:26: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:31: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:24: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:47: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:894:45: 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:894:19: 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:14: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:17: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:20: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:38: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:892:32: 892 | real(wp) ri(3),rj(3),t(3),f1,f2 | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:892:35: 892 | real(wp) ri(3),rj(3),t(3),f1,f2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:38: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:41: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:35: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:44: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:18: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:29: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:20: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:47: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:50: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:32: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:849:71: 849 | subroutine ccm_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:894:55: 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:894:27: 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:18: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:21: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:34: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:30: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:25: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:15: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:895:22: 895 | real(wp) sstmp(6,6) !TESTST | 1 Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:36: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:42: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:27: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:30: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:33: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:36: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:16: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:21: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:26: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:31: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:24: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:733:17: 733 | integer :: i,j,k,wsAt | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:733:19: 733 | integer :: i,j,k,wsAt | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:740:19: 740 | real(wp) :: r2,r,dr,rab | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:740:17: 740 | real(wp) :: r2,r,dr,rab | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:733:24: 733 | integer :: i,j,k,wsAt | 1 Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:664:26: 664 | real(wp) :: ri(3),dr(3) | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:663:17: 663 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:663:21: 663 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:662:19: 662 | integer :: i,j,k,lin | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:662:23: 662 | integer :: i,j,k,lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:664:20: 664 | real(wp) :: ri(3),dr(3) | 1 Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:674:27: 674 | integer :: latrep(3),tx,ty,tz,itr | 1 Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:674:30: 674 | integer :: latrep(3),tx,ty,tz,itr | 1 Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:674:33: 674 | integer :: latrep(3),tx,ty,tz,itr | 1 Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:43: 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:198:51: 198 | real(wp),allocatable,dimension(:) :: aux | 1 Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:165:19: 165 | real(wp) :: den2 | 1 Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:166:19: 166 | real(wp) :: den4 | 1 Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:160:51: 160 | real(wp) , allocatable, dimension(:,:,:) :: dlcn | 1 Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:138:18: 138 | real(wp) :: dum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:195:52: 195 | real(wp),allocatable,dimension(:) :: ev_s | 1 Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:140:16: 140 | logical :: ex | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:158:52: 158 | real(wp) , allocatable, dimension(:,:,:) :: grab0 | 1 Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:48:57: 48 | (env,mol,wfn,basis,xtbData,gbsa,egap,et,prlevel,grd,ccm,acc,etot,gradient,sigma,res) | 1 Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:161:51: 161 | real(wp), dimension(2) :: hbpi | 1 Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:162:51: 162 | real(wp), dimension(2) :: hbpj | 1 Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:171:18: 171 | integer :: ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:131:16: 131 | integer :: il,jl | 1 Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:196:52: 196 | integer :: info | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:19: 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:131:19: 131 | integer :: il,jl | 1 Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:167:19: 167 | real(wp) :: ken2 | 1 Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:168:19: 168 | real(wp) :: ken4 | 1 Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:46: 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:159:50: 159 | real(wp) , allocatable, dimension(:) :: lcn | 1 Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:197:53: 197 | integer :: lwork | 1 Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:27: 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:170:17: 170 | integer :: nh | 1 Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:169:18: 169 | integer :: nhb | 1 Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:157:51: 157 | real(wp) , allocatable, dimension(:) :: rab0 | 1 Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:121:23: 121 | integer :: rep_cn(3) | 1 Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:194:52: 194 | real(wp),allocatable,dimension(:,:) :: Stmp | 1 Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:199:22: 199 | real(wp) :: test(1) | 1 Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] [260/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_stm.f.o -c ../src/stm.f ../src/stm.f:226:46: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/stm.f:226:38: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] ../src/stm.f:226:42: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] ../src/stm.f:207:42: 207 | subroutine densints(n,nbf,xyz,intcut,point,pthr,P, | 1 Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] ../src/stm.f:224:21: 224 | integer i,j,k,l,iprimcount,jprimcount,ppp | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/stm.f:225:45: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] ../src/stm.f:225:48: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/stm.f:225:40: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/stm.f:225:42: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/stm.f:225:51: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/stm.f:225:54: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/stm.f:227:26: 227 | real(wp) tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] ../src/stm.f:25:36: 25 | subroutine stmpic(n,nmo,nbf,at,xyz,C,efermi,emo,basis) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/stm.f:40:61: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] ../src/stm.f:46:28: 46 | integer i,j,k,l,m,done,mprim,npp,ind1,ind2,np,m1,m2,m3 | 1 Warning: Unused variable ‘done’ declared at (1) [-Wunused-variable] ../src/stm.f:40:26: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘rx’ declared at (1) [-Wunused-variable] ../src/stm.f:40:29: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘ry’ declared at (1) [-Wunused-variable] ../src/stm.f:40:32: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘rz’ declared at (1) [-Wunused-variable] ../src/stm.f:40:44: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/stm.f:40:47: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/stm.f:40:50: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/stm.f:40:53: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] [261/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_surfac.f.o -c ../src/surfac.f ../src/surfac.f:30:51: 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas | 1 Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] ../src/surfac.f:30:62: 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] [262/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 ../src/constrain_param.f90:1494:19: 1494 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1492:18: 1492 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1493:19: 1493 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1495:19: 1495 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1448:40: 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1460:19: 1460 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1463:16: 1463 | integer :: i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1448:46: 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1463:18: 1463 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1461:19: 1461 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1462:24: 1462 | integer :: list(nat),nlist | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1462:30: 1462 | integer :: list(nat),nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1448:50: 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1351:20: 1351 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1333:51: 1333 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1286:38: 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1302:19: 1302 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1306:16: 1306 | integer :: i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1286:44: 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1306:18: 1306 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1303:19: 1303 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1304:20: 1304 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1286:48: 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1239:41: 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1255:19: 1255 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1259:16: 1259 | integer :: i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1239:47: 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1259:18: 1259 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1256:19: 1256 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1257:20: 1257 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1239:51: 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1168:19: 1168 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1170:34: 1170 | integer, allocatable :: list(:) | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1154:48: 1154 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1076:39: 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1089:19: 1089 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1076:45: 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1090:19: 1090 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1076:49: 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:952:29: 952 | real(wp) :: ddum,darray(3) | 1 Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:938:44: 938 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:953:19: 953 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:849:19: 849 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:404:20: 404 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:289:19: 289 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:284:16: 284 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:287:20: 287 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:268:47: 268 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:121:19: 121 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:116:15: 116 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:118:16: 118 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:119:16: 119 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:112:38: 112 | character(len=:),allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:114:42: 114 | character(len=:),allocatable :: newname | 1 Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:113:38: 113 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] [263/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_timing.f90.o -c ../src/timing.f90 [264/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_thermo.f90.o -c ../src/thermo.f90 ../src/thermo.f90:254:72: 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & | 1 Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] ../src/thermo.f90:304:43: 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot | 1 Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] ../src/thermo.f90:119:26: 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1 Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] ../src/thermo.f90:80:36: 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) | 1 Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] ../src/thermo.f90:116:43: 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot | 1 Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] ../src/thermo.f90:120:24: 120 | real(wp) :: wofrot,RT | 1 Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] ../src/thermo.f90:119:37: 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1 Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] ../src/thermo.f90:119:32: 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1 Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] ../src/thermo.f90:35:37: 35 | integer,allocatable :: ictdum(:,:) | 1 Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] [265/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_vertical.f90.o -c ../src/vertical.f90 [266/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_topology.f90.o -c ../src/topology.f90 ../src/topology.f90:137:17: 137 | integer :: iat, neigh | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] [267/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_wrbas.f90.o -c ../src/wrbas.f90 ../src/wrbas.f90:18:56: 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) | 1 Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] [268/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_scf_module.F90.o -c ../src/scf_module.F90 ../src/scf_module.F90:65:36: 65 | integer, parameter :: metal(1:86) = [& | 1 Warning: Unused PRIVATE module variable ‘metal’ declared at (1) [-Wunused-value] ../src/scf_module.F90:185:37: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:205:29: 205 | character(len=128) :: atmp,ftmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:167:34: 167 | real(wp),allocatable :: aw(:,:) | 1 Warning: Unused variable ‘aw’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:168:36: 168 | real(wp),allocatable :: c6ab(:,:) | 1 Warning: Unused variable ‘c6ab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:122:24: 122 | type(TCosmo) :: cosmo | 1 Warning: Unused variable ‘cosmo’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:48: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘drfdxyz’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:37: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:43: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:46: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:49: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:18: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘efa’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:22: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘efb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:183:48: 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix | 1 Warning: Unused variable ‘efix’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:23: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:48: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:32: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘eold’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:192:20: 192 | real(wp) :: esave,eel | 1 Warning: Unused variable ‘esave’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:206:16: 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:191:43: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1 Warning: Unused variable ‘exc’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:53: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:205:34: 205 | character(len=128) :: atmp,ftmp | 1 Warning: Unused variable ‘ftmp’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:206:34: 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail | 1 Warning: Unused variable ‘fulldiag’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:23: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1 Warning: Unused variable ‘gi’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:26: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1 Warning: Unused variable ‘gj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:75:48: 75 | & egap, et, maxiter, prlevel, restart, grd, acc, energy, gradient, res) | 1 Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] ../src/scf_module.F90:191:39: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1 Warning: Unused variable ‘gtmp’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:52: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘h0s’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:19: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘h0sr’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:31: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:39: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘hdii’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:44: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘hdjj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:183:43: 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix | 1 Warning: Unused variable ‘hlgap’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:57: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘hmat’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:19: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1 Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:22: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1 Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:33: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:206:50: 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail | 1 Warning: Unused variable ‘iniqsh’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:48: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘jmpol’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:203:19: 203 | integer :: is,js,gav | 1 Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:27: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:56: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘kdampxb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:193:39: 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe | 1 Warning: Unused variable ‘kexpe’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:26: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:58: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:41: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:16: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:45: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:61: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:64: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:166:20: 166 | real(wp) :: molc6,molc8,molpol | 1 Warning: Unused variable ‘molc6’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:166:26: 166 | real(wp) :: molc6,molc8,molpol | 1 Warning: Unused variable ‘molc8’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:39: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘ndimv’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:28: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘nfoda’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:34: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘nfodb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:25: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:30: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘np’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:17: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘npr’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:58: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘r0i’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:62: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘r0j’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:42: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:27: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:62: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:59: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘rav’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:42: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘repab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:27: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:169:34: 169 | real(wp),allocatable :: rvol(:) | 1 Warning: Unused variable ‘rvol’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:128:35: 128 | real(wp),allocatable :: S12(:,:) | 1 Warning: Unused variable ‘s12’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:17: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:20: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:193:22: 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:193:25: 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe | 1 Warning: Unused variable ‘t7’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:63: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘tab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:55: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘tex’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:61: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘vvxb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:191:17: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:191:20: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:17: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1 Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:17: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:20: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:21: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘xa’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:24: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘xb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:140:36: 140 | real(wp),allocatable :: Xcao(:,:) | 1 Warning: Unused variable ‘xcao’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:20: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1 Warning: Unused variable ‘xj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:19: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:39: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:27: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘ya’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:30: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘yb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:51: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘yy’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:33: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘za’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:36: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘zb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:934:0: 934 | pure elemental function early3d(i) result(bool) | Warning: ‘early3d’ defined but not used [-Wunused-function] [269/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_set_module.f90.o -c ../src/set_module.f90 ../src/set_module.f90:2564:19: 2564 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2562:18: 2562 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2563:19: 2563 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2565:19: 2565 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2545:24: 2545 | subroutine set_split(env,key,val) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2545:28: 2545 | subroutine set_split(env,key,val) | 1 Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2545:32: 2545 | subroutine set_split(env,key,val) | 1 Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2534:24: 2534 | subroutine set_natom(env,arg) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2539:18: 2539 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2470:18: 2470 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2473:19: 2473 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2446:19: 2446 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2444:18: 2444 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2445:19: 2445 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2447:19: 2447 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2384:18: 2384 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2396:23: 2396 | logical,save :: set8 = .true. | 1 Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2336:62: 2336 | character(len=p_str_length),dimension(p_arg_length) :: argv | 1 Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2329:18: 2329 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2334:16: 2334 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2335:19: 2335 | integer :: narg | 1 Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2288:18: 2288 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2289:19: 2289 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2266:18: 2266 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2267:19: 2267 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2269:19: 2269 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2217:19: 2217 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2215:18: 2215 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2216:19: 2216 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2218:19: 2218 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2188:18: 2188 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2191:19: 2191 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2152:18: 2152 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2153:19: 2153 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2155:19: 2155 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2119:18: 2119 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2120:19: 2120 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2122:19: 2122 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2125:23: 2125 | logical,save :: set3 = .true. | 1 Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2075:18: 2075 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2078:19: 2078 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2002:18: 2002 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1968:18: 1968 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1971:19: 1971 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1940:18: 1940 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1941:19: 1941 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1943:19: 1943 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1887:18: 1887 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1784:18: 1784 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1729:18: 1729 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1732:19: 1732 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1547:18: 1547 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1499:18: 1499 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1502:19: 1502 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1406:18: 1406 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1337:19: 1337 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1335:18: 1335 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1194:19: 1194 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1192:18: 1192 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1193:19: 1193 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1171:18: 1171 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1151:18: 1151 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1106:18: 1106 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:736:19: 736 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/set_module.f90:729:15: 729 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/set_module.f90:731:16: 731 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/set_module.f90:732:16: 732 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/set_module.f90:726:38: 726 | character(len=:),allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/set_module.f90:727:38: 727 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/set_module.f90:689:19: 689 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/set_module.f90:571:15: 571 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/set_module.f90:461:15: 461 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/set_module.f90:436:15: 436 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [270/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 ../src/wrgbw.f90:82:55: 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] [271/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 ../src/docking/set_module.f90:306:22: 306 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:304:21: 304 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:305:22: 305 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:307:22: 307 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:240:22: 240 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:235:19: 235 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:238:23: 238 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:223:55: 223 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/docking/set_module.f90:211:18: 211 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:164:21: 164 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:167:22: 167 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] [272/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 ../src/iff/iff_lmo.f90:560:35: 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH | 1 Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:504:51: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | 1 Warning: Unused variable ‘zi2’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:504:56: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | 1 Warning: Unused variable ‘zj2’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:504:61: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | 1 Warning: Unused variable ‘zl2’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:77:53: 77 | subroutine setlmo(mol, n, nl, at, xyz, alp0, q, cn, c, lmo) | 1 Warning: Unused dummy argument ‘cn’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_lmo.f90:89:71: 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 | 1 Warning: Unused variable ‘cnfac’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:90:20: 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 | 1 Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:90:48: 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 | 1 Warning: Unused variable ‘dex’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:88:36: 88 | integer :: i, j, ii, ia1, imin, ind(n), ltmp(10*n), nlp, npi, nsig, ia2, ia3 | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:89:56: 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 | 1 Warning: Unused variable ‘lpcharge’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:90:29: 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 | 1 Warning: Unused variable ‘p6pi’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:90:35: 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 | 1 Warning: Unused variable ‘p6sig’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:31:20: 31 | subroutine trflmo(mol, n, nl, c, cl) | ^ Warning: ‘trflmo’ defined but not used [-Wunused-function] In function ‘__xtb_iff_ifflmo_MOD_xdihed’, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:527:34: warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized] 527 | IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:506:41: note: ‘yxdist’ was declared here 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH | ^ In function ‘__xtb_iff_ifflmo_MOD_xdihed’, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:549:33: warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] 549 | YL3 = YL2*COSTH - ZL1*SINTH | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:506:48: note: ‘costh’ was declared here 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH | ^ In function ‘__xtb_iff_ifflmo_MOD_xdihed’, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:548:33: warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] 548 | YI3 = YI2*COSTH - ZI1*SINTH | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:504:36: note: ‘yi2’ was declared here 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ In function ‘__xtb_iff_ifflmo_MOD_xdihed’, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:549:33: warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] 549 | YL3 = YL2*COSTH - ZL1*SINTH | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:504:46: note: ‘yl2’ was declared here 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ In function ‘__xtb_iff_ifflmo_MOD_xdang’, inlined from ‘__xtb_iff_ifflmo_MOD_xdihed’ at ../src/iff/iff_lmo.f90:498:20, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:567:33: warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized] 567 | IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:504:21: note: ‘xi2’ was declared here 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ In function ‘__xtb_iff_ifflmo_MOD_xdang’, inlined from ‘__xtb_iff_ifflmo_MOD_xdihed’ at ../src/iff/iff_lmo.f90:498:20, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:563:33: warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized] 563 | IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:504:31: note: ‘xl2’ was declared here 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ [273/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 ../src/iff/iff_ini.f90:580:14: 580 | iz = zeff(ia) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/iff/iff_ini.f90:551:41: 551 | real(wp) :: aw(23, nat), covcn(nat) | 1 Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:35: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:24: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:88:82: 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset | 1 Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:87:47: 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf | 1 Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:87:62: 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf | 1 Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:28: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:86:50: 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:81:39: 81 | integer, allocatable :: dum_at(:) | 1 Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:84:22: 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc | 1 Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:86:29: 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) | 1 Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:86:42: 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) | 1 Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:51: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:87:73: 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf | 1 Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:45: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:105:23: 105 | logical :: linear | 1 Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:83:31: 83 | integer :: i, j, k, nfreq, np | 1 Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:104:24: 104 | character*4 pgroup | 1 Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:44:25: 44 | & pr) | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_ini.f90:42:51: 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& | 1 Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_ini.f90:42:57: 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& | 1 Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_ini.f90:85:68: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:58: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:39: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:62: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] [274/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 ../src/xtb/calculator.f90:390:47: 390 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) | 1 Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:371:47: 371 | subroutine print_gfn1_results(iunit,res,verbose,lsolv) | 1 Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:354:53: 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) | 1 Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:354:47: 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) | 1 Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:238:19: 238 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/xtb/calculator.f90:236:25: 236 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] [275/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_environment.f90.o -c ../src/api/environment.f90 ../src/api/environment.f90:191:43: 191 | subroutine setVerbosity_api(venv, verbosity) & | 1 Warning: Variable ‘verbosity’ at (1) is a dummy argument of the BIND(C) procedure ‘setverbosity_api’ but may not be C interoperable [-Wc-binding-type] ../src/api/environment.f90: In function ‘xtb_checkEnvironment’: ../src/api/environment.f90:102:33: warning: ‘status’ may be used uninitialized [-Wmaybe-uninitialized] 102 | end function checkEnvironment_api | ^ ../src/api/environment.f90:82:50: note: ‘status’ was declared here 82 | function checkEnvironment_api(venv) result(status) & | ^ [276/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_property.F90.o -c ../src/main/property.F90 ../src/main/property.F90:1190:27: 1190 | real(wp) :: beta,xxmom,e,ewj,mu,RT,sthr,avmom | 1 Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1190:25: 1190 | real(wp) :: beta,xxmom,e,ewj,mu,RT,sthr,avmom | 1 Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] ../src/main/property.F90:994:25: 994 | logical linear,atom,da | 1 Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] ../src/main/property.F90:980:36: 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v | 1 Warning: Unused variable ‘fswitch’ declared at (1) [-Wunused-variable] ../src/main/property.F90:980:42: 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v | 1 Warning: Unused variable ‘lnq_r’ declared at (1) [-Wunused-variable] ../src/main/property.F90:980:48: 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v | 1 Warning: Unused variable ‘lnq_v’ declared at (1) [-Wunused-variable] ../src/main/property.F90:980:28: 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v | 1 Warning: Unused variable ‘maxfreq’ declared at (1) [-Wunused-variable] ../src/main/property.F90:982:26: 982 | integer nn,nvib,i,j,k,n,nvib_theo,isthr | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/main/property.F90:982:13: 982 | integer nn,nvib,i,j,k,n,nvib_theo,isthr | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/main/property.F90:980:20: 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/main/property.F90:977:18: 977 | real(wp) xx(10),sthr,temp,scale_factor | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/main/property.F90:899:48: 899 | subroutine print_fod_population(iunit,ifile,n,at,sym,nao,S,C,etemp,emo,ihomoa, & | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:863:43: 863 | subroutine print_spin_population(iunit,n,at,sym,nao,focca,foccb,S,C,aoat2,lao2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:820:34: 820 | subroutine print_dipole(iunit,n,at,xyz,z,nao,P,dpint) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:677:18: 677 | integer :: i,j,k,nfrag | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/main/property.F90:677:20: 677 | integer :: i,j,k,nfrag | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/main/property.F90:678:19: 678 | real(wp) :: xsum | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] ../src/main/property.F90:427:28: 427 | real(wp) :: etot,h298,dum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/main/property.F90:427:19: 427 | real(wp) :: etot,h298,dum | 1 Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable] ../src/main/property.F90:427:24: 427 | real(wp) :: etot,h298,dum | 1 Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] ../src/main/property.F90:421:41: 421 | character(len=:),allocatable :: hname | 1 Warning: Unused variable ‘hname’ declared at (1) [-Wunused-variable] ../src/main/property.F90:420:19: 420 | integer :: i,ii,j,jj,k,l | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/main/property.F90:420:21: 420 | integer :: i,ii,j,jj,k,l | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/main/property.F90:420:24: 420 | integer :: i,ii,j,jj,k,l | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/main/property.F90:420:26: 420 | integer :: i,ii,j,jj,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/main/property.F90:420:28: 420 | integer :: i,ii,j,jj,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/main/property.F90:428:22: 428 | integer :: lowmode | 1 Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] ../src/main/property.F90:294:18: 294 | real(wp) :: acc,intcut,neglect | 1 Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] ../src/main/property.F90:293:18: 293 | real(wp) :: dip,dipol(3) | 1 Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] ../src/main/property.F90:293:27: 293 | real(wp) :: dip,dipol(3) | 1 Warning: Unused variable ‘dipol’ declared at (1) [-Wunused-variable] ../src/main/property.F90:294:25: 294 | real(wp) :: acc,intcut,neglect | 1 Warning: Unused variable ‘intcut’ declared at (1) [-Wunused-variable] ../src/main/property.F90:292:19: 292 | integer :: ndim,ndp,nqp | 1 Warning: Unused variable ‘ndim’ declared at (1) [-Wunused-variable] ../src/main/property.F90:292:23: 292 | integer :: ndim,ndp,nqp | 1 Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:294:33: 294 | real(wp) :: acc,intcut,neglect | 1 Warning: Unused variable ‘neglect’ declared at (1) [-Wunused-variable] ../src/main/property.F90:292:27: 292 | integer :: ndim,ndp,nqp | 1 Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:254:33: 254 | (lverbose,mol,wfx,basis,res) | 1 Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:120:23: 120 | integer :: ndim,ndp,nqp | 1 Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:120:27: 120 | integer :: ndim,ndp,nqp | 1 Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:74:42: 74 | (iunit,env,mol,wfx,basis,xtbData,res,solvModel,acc) | 1 Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] [277/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_molecule.f90.o -c ../src/api/molecule.f90 ../src/api/molecule.f90:124:28: 124 | real(wp) :: latvecs(3, 3) | 1 Warning: Unused variable ‘latvecs’ declared at (1) [-Wunused-variable] [278/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 ../src/iff/calculator.f90:161:39: 161 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:161:28: 161 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:161:34: 161 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:45: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:40: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:57: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:66: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:70:35: 70 | integer, allocatable :: at(:) | 1 Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/iff/calculator.f90:74:43: 74 | character(len=:), allocatable :: fnam | 1 Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] ../src/iff/calculator.f90:73:24: 73 | real(wp) :: molA_e,molB_e | 1 Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] ../src/iff/calculator.f90:73:31: 73 | real(wp) :: molA_e,molB_e | 1 Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] [279/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_optimizer.f90.o -c ../src/optimizer.f90 ../src/optimizer.f90:527:20: 527 | parameter (r4dum=1.e-8) | 1 Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] ../src/optimizer.f90:683:28: 683 | Aaug(1:npvar) = anc%hess | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/optimizer.f90:684:28: 684 | Aaug(npvar+1:npvar1-1) = gint | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/optimizer.f90:694:17: 694 | Uaug = Uaug/dsnrm | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/optimizer.f90:1018:16: 1018 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:799:19: 799 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:771:19: 771 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:519:33: 519 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in | 1 Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:520:33: 520 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold | 1 Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:473:31: 473 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/optimizer.f90:517:16: 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:517:52: 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:517:43: 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:517:27: 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:517:30: 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:519:21: 519 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in | 1 Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:517:37: 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:517:46: 517 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:473:39: 473 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & | 1 Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] ../src/optimizer.f90:518:49: 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:518:55: 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:518:52: 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:518:58: 518 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:519:48: 519 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in | 1 Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:174:26: 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb | 1 Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:174:32: 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb | 1 Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:185:33: 185 | real(wp),allocatable :: aux(:) | 1 Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:182:34: 182 | real(wp),allocatable :: b (:,:) | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:174:47: 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:174:57: 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb | 1 Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:152:18: 152 | real(wp) :: eel | 1 Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:175:45: 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:186:34: 186 | real(wp),allocatable :: hess(:) | 1 Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:38: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:32: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:44: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:52: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:177:53: 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii | 1 Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:187:35: 187 | integer, allocatable :: iwork(:) | 1 Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:41: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:35: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:47: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:29: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:25: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:176:17: 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork | 1 Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:177:30: 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii | 1 Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:171:27: 171 | type(scc_results) :: res | 1 Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:175:56: 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:174:19: 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:175:62: 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:175:59: 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:188:36: 188 | integer, allocatable :: totsym(:) | 1 Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:175:68: 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:175:65: 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] [280/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 ../src/rdcoord2.f90:286:20: 286 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/rdcoord2.f90:281:40: 281 | character(len=:),allocatable :: wfile | 1 Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] ../src/rdcoord2.f90:41:18: 41 | integer :: j,k,ich,cs,cf,ncheck | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [281/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_results.f90.o -c ../src/api/results.f90 [282/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 ../src/wrmo.f90:18:34: 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/wrmo.f90:18:40: 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1 Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] [283/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 [284/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 ../src/zmatpr.f90:29:17: 29 | logical :: ex | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] [285/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 ../src/wrmodef.f90:37:37: 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 | 1 Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] ../src/wrmodef.f90:37:40: 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 | 1 Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] ../src/wrmodef.f90:30:21: 30 | real(wp) :: norm,w | 1 Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] ../src/wrmodef.f90:18:37: 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) | 1 Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] [286/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 [287/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_oniom.f90.o -c ../src/oniom.f90 ../src/oniom.f90:1402:32: 1402 | integer, allocatable :: at(:) | 1 Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1400:18: 1400 | integer :: i, j, n, k, pre_last | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1400:24: 1400 | integer :: i, j, n, k, pre_last | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1378:39: 1378 | function calculateCharge(self, env, mol, chk) result(chrg_model) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:1400:21: 1400 | integer :: i, j, n, k, pre_last | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1400:34: 1400 | integer :: i, j, n, k, pre_last | 1 Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1354:15: 1354 | integer :: b | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1328:33: 1328 | subroutine checkfororder(env, mol, idx1, idx2, bond, hybrid) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:1250:18: 1250 | integer :: i, j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/oniom.f90:972:15: 972 | integer :: i,j,k | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/oniom.f90:972:17: 972 | integer :: i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/oniom.f90:972:19: 972 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/oniom.f90:623:47: 623 | integer, allocatable :: brokenBondPairs(:,:) | 1 Warning: Unused variable ‘brokenbondpairs’ declared at (1) [-Wunused-variable] ../src/oniom.f90:572:36: 572 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:572:25: 572 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:572:31: 572 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:257:27: 257 | integer :: i, coord_unit | 1 Warning: Unused variable ‘coord_unit’ declared at (1) [-Wunused-variable] ../src/oniom.f90:123:15: 123 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/oniom.f90:120:45: 120 | type(TOrcaCalculator), allocatable :: orca | 1 Warning: Unused variable ‘orca’ declared at (1) [-Wunused-variable] ../src/oniom.f90: In function ‘__xtb_oniom_MOD_calculatecharge’: ../src/oniom.f90:1422:12: warning: ‘chrg_model’ may be used uninitialized [-Wmaybe-uninitialized] 1422 | return | ^ ../src/oniom.f90:1378:64: note: ‘chrg_model’ was declared here 1378 | function calculateCharge(self, env, mol, chk) result(chrg_model) | ^ [288/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_setup.f90.o -c ../src/main/setup.f90 [289/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_defaults.f90.o -c ../src/main/defaults.f90 [290/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 [291/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90 ../src/iff/iff_prepare.f90:150:41: 150 | if (uhf(1) /= 0.0_wp) mol%uhf = uhf(1) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/iff/iff_prepare.f90:153:41: 153 | if (uhf(2) /= 0.0_wp) mol%uhf = uhf(2) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/iff/iff_prepare.f90:109:27: 109 | integer :: gsolvstate !Should be gas | 1 Warning: Unused variable ‘gsolvstate’ declared at (1) [-Wunused-variable] ../src/iff/iff_prepare.f90:61:35: 61 | integer, allocatable :: at(:) | 1 Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/iff/iff_prepare.f90:62:40: 62 | real(wp), allocatable :: xyz(:, :) | 1 Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable] ../src/iff/iff_prepare.f90: In function ‘__xtb_iff_iffprepare_MOD_precomp’: ../src/iff/iff_prepare.f90:230:37: warning: ‘extrun_tmp’ may be used uninitialized [-Wmaybe-uninitialized] 230 | set%mode_extrun = extrun_tmp | ^ ../src/iff/iff_prepare.f90:120:27: note: ‘extrun_tmp’ was declared here 120 | integer :: extrun_tmp | ^ ../src/iff/iff_prepare.f90:231:34: warning: ‘newdisp_tmp’ may be used uninitialized [-Wmaybe-uninitialized] 231 | set%newdisp = newdisp_tmp | ^ ../src/iff/iff_prepare.f90:122:28: note: ‘newdisp_tmp’ was declared here 122 | logical :: newdisp_tmp | ^ [292/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_interface.f90.o -c ../src/api/interface.f90 [293/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_relaxation_engine.f90.o -c ../src/relaxation_engine.f90 ../src/relaxation_engine.f90:1003:24: 1003 | Aaug(i*(1+i)/2) = 1.0_wp / hdiag(i) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:1005:28: 1005 | Aaug(npvar+1:npvar1-1) = g_anc | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:635:21: 635 | hess(i,j) = hessp(ij) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:636:21: 636 | hess(j,i) = hessp(ij) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:676:35: 676 | where(abs(eig).gt.thr) eig = eig+damp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:940:21: 940 | real(wp) :: depred | 1 Warning: Unused variable ‘depred’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:934:20: 934 | integer :: i,j,ij | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:934:17: 934 | integer :: i,j,ij | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:941:31: 941 | real(wp) :: max_displacement | 1 Warning: Unused variable ‘max_displacement’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:826:22: 826 | integer :: lastiter | 1 Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:193:19: 193 | real(wp) :: time | 1 Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90: In function ‘__xtb_relaxation_engine_MOD_inertial_relax’: ../src/relaxation_engine.f90:1320:70: warning: ‘lat_apar’ may be used uninitialized [-Wmaybe-uninitialized] 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed | ^ ../src/relaxation_engine.f90:1227:23: note: ‘lat_apar’ was declared here 1227 | real(wp) :: lat_apar | ^ ../src/relaxation_engine.f90:1320:70: warning: ‘lat_gnorm’ may be used uninitialized [-Wmaybe-uninitialized] 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed | ^ ../src/relaxation_engine.f90:1223:24: note: ‘lat_gnorm’ was declared here 1223 | real(wp) :: lat_gnorm | ^ ../src/relaxation_engine.f90:1330:50: warning: ‘lat_time_step’ may be used uninitialized [-Wmaybe-uninitialized] 1330 | lat_time_step = lat_time_step*opt%fdec | ^ ../src/relaxation_engine.f90:1226:28: note: ‘lat_time_step’ was declared here 1226 | real(wp) :: lat_time_step | ^ ../src/relaxation_engine.f90: In function ‘__xtb_relaxation_engine_MOD_l_ancopt’: ../src/relaxation_engine.f90:524:34: warning: ‘pr’ may be used uninitialized [-Wmaybe-uninitialized] 524 | if (avconv%nlog > 0 .and. pr) then | ^ ../src/relaxation_engine.f90:452:16: note: ‘pr’ declared here 452 | logical :: pr | ^ [294/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_geoopt_driver.f90.o -c ../src/geoopt_driver.f90 [295/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_getkopt.f90.o -c ../src/getkopt.f90 ../src/getkopt.f90:112:43: 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/getkopt.f90:132:53: 132 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/getkopt.f90:112:27: 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/getkopt.f90:41:27: 41 | & etot,g,sigma,acc) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/getkopt.f90:67:53: 67 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../src/getkopt.f90:62:53: 62 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] [296/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 ../src/gfnff/struc_converter.f90:159:17: 159 | set%md_hmass = hmass_in | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/struc_converter.f90:26:38: 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/gfnff/struc_converter.f90:67:54: 67 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/gfnff/struc_converter.f90:59:52: 59 | integer :: ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [297/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mdoptim.f90.o -c ../src/mdoptim.f90 ../src/mdoptim.f90:55:16: 55 | real(wp) :: e,angtoau | 1 Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:40:46: 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/mdoptim.f90:59:13: 59 | logical ex, fail | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:48:20: 48 | integer :: icall,maxiter | 1 Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:40:55: 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) | 1 Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] ../src/mdoptim.f90:57:30: 57 | integer i,j,iz1,iz2,nall,ol | 1 Warning: Unused variable ‘ol’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:52:27: 52 | type(scc_results) :: res | 1 Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] [298/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_scan_driver.f90.o -c ../src/scan_driver.f90 ../src/scan_driver.f90:55:20: 55 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [299/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_screening.f90.o -c ../src/screening.f90 ../src/screening.f90:222:2: 222 | 99 write(*,*) | 1 Warning: Label 99 at (1) defined but not used [-Wunused-label] ../src/screening.f90:83:11: 83 | nall=set%ntemp_siman*set%time_md*1000/50 ! number of qmdff write outs | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/screening.f90:279:22: 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/screening.f90:279:35: 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep | 1 Warning: Unused variable ‘nstep’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:32: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] ../src/screening.f90:71:23: 71 | logical :: checkrmsd | 1 Warning: Unused variable ‘checkrmsd’ declared at (1) [-Wunused-variable] ../src/screening.f90:65:27: 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss | 1 Warning: Unused variable ‘dens’ declared at (1) [-Wunused-variable] ../src/screening.f90:70:55: 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex | 1 Warning: Unused variable ‘enan’ declared at (1) [-Wunused-variable] ../src/screening.f90:65:22: 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss | 1 Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:24: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:27: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] ../src/screening.f90:49:16: 49 | integer icall,maxiter | 1 Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:19: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:39: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:53: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:43: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘nst’ declared at (1) [-Wunused-variable] ../src/screening.f90:68:24: 68 | integer :: nall,ntemp,ncnf1,icyc,maxoptiter | 1 Warning: Unused variable ‘ntemp’ declared at (1) [-Wunused-variable] ../src/screening.f90:70:37: 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex | 1 Warning: Unused variable ‘ohbonded’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:23: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/screening.f90:59:34: 59 | real(wp),allocatable :: rmat(:),eread(:) | 1 Warning: Unused variable ‘rmat’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:28: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:21: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] [300/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_bias_path.f90.o -c ../src/bias_path.f90 ../src/bias_path.f90:862:31: 862 | real(wp) :: dum, ddot | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:863:31: 863 | integer :: i,j,k,l | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:852:34: 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) | 1 Warning: Unused dummy argument ‘xyz0’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:852:39: 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) | 1 Warning: Unused dummy argument ‘xyz1’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:770:17: 770 | real(wp) fs_x0,fs_x1,fss_x0,fss_x1 | 1 Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:770:23: 770 | real(wp) fs_x0,fs_x1,fss_x0,fss_x1 | 1 Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:776:17: 776 | integer :: i,j,nf | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:14: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:17: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:20: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:23: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:26: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:29: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:602:28: 602 | real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3) | 1 Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:602:43: 602 | real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3) | 1 Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:564:43: 564 | real(wp), allocatable, dimension(:) :: v | 1 Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:525:15: 525 | integer :: i,j,k | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:526:25: 526 | integer :: modef, idat | 1 Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:514:34: 514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull) | 1 Warning: Unused dummy argument ‘its’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:525:17: 525 | integer :: i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:525:19: 525 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:526:19: 526 | integer :: modef, idat | 1 Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:524:36: 524 | real(wp), allocatable :: pvec1(:), pvec2(:) | 1 Warning: Unused variable ‘pvec1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:524:46: 524 | real(wp), allocatable :: pvec1(:), pvec2(:) | 1 Warning: Unused variable ‘pvec2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:514:42: 514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull) | 1 Warning: Unused dummy argument ‘xyzpath’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:88:18: 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr | 1 Warning: Unused variable ‘de_min’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:49: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘distort’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:42: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘drms’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:55: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘dum0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:50: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:88:32: 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr | 1 Warning: Unused variable ‘e_ed’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:88:37: 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr | 1 Warning: Unused variable ‘e_pr’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:86:57: 86 | real(wp) fnat,rmsd_prod_thr,alp_change,k_change,edrmsd,ppull | 1 Warning: Unused variable ‘edrmsd’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:30:65: 30 | subroutine bias_path(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) | 1 Warning: Unused dummy argument ‘epot’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:91:18: 91 | logical fail,ex,done,degen | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:47: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘gnew’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:55: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:88:27: 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr | 1 Warning: Unused variable ‘grad_min’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:82:26: 82 | integer ilog,ilog2,idat ! file handle | 1 Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:80:60: 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath | 1 Warning: Unused variable ‘maxcycle’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:81:28: 81 | integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100) | 1 Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:80:22: 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:66: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘rms2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:80:32: 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath | 1 Warning: Unused variable ‘skip’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:23: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:64: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:81:48: 81 | integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100) | 1 Warning: Unused variable ‘tsmodeav’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:71: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:74: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:17: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘x3’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:30: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:665:28: 665 | subroutine cqpath_repos_asym(n,x1,x2) | ^ Warning: ‘cqpath_repos_asym’ defined but not used [-Wunused-function] ../src/bias_path.f90:698:29: 698 | subroutine cqpath_cube_spline(n,x,y,x2,y2) | ^ Warning: ‘cqpath_cube_spline’ defined but not used [-Wunused-function] ../src/bias_path.f90:852:20: 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) | ^ Warning: ‘cleanpath’ defined but not used [-Wunused-function] In function ‘__xtb_biaspath_MOD_cqpath_damped_cube_spline’, inlined from ‘__xtb_biaspath_MOD_alignpath’ at ../src/bias_path.f90:626:83, inlined from ‘__xtb_biaspath_MOD_bias_path’ at ../src/bias_path.f90:383:38: ../src/bias_path.f90:746:20: warning: ‘y_wert’ may be used uninitialized [-Wmaybe-uninitialized] 746 | y2(i) = y_wert | ^ ../src/bias_path.f90: In function ‘__xtb_biaspath_MOD_bias_path’: ../src/bias_path.f90:737:18: note: ‘y_wert’ was declared here 737 | real(wp) y_wert | ^ [301/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_modef.f90.o -c ../src/modef.f90 ../src/modef.f90:98:7: 98 | tag=365*val(1) + 30.5*val(2) + val(3) ! actual date | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/modef.f90:561:15: 561 | integer n3,i,nprj | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:34: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘aa1’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:46: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘aa2’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:38: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘bb1’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:50: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘bb2’ declared at (1) [-Wunused-variable] ../src/modef.f90:67:71: 67 | real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:) | 1 Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:42: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘cc1’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:54: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘cc2’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:68: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] ../src/modef.f90:59:19: 59 | integer :: icall,maxiter | 1 Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] ../src/modef.f90:74:36: 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 | 1 Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] ../src/modef.f90:74:51: 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 | 1 Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] ../src/modef.f90:80:31: 80 | logical :: ex,fail,vecupdate,scfonly,ldum,intermol | 1 Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable] [302/315] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_docking_search_nci.f90.o -c ../src/docking/search_nci.f90 ../src/docking/search_nci.f90:41:7: 41 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/docking/search_nci.f90:1150:24: 1150 | integer :: i, j, k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:1114:35: 1114 | subroutine constrain_xTB_gff(env, mol) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/docking/search_nci.f90:999:29: 999 | real(wp) :: e_tmp(nall), xyz_tmp(3, n, nall) | 1 Warning: Unused variable ‘e_tmp’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:32: 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:36: 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:40: 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘a3’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:181:23: 181 | character*80 atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:144:30: 144 | type(TTopology) :: bonds | 1 Warning: Unused variable ‘bonds’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:121:51: 121 | real(wp) :: found_tmp(6), displ(6), c2(3, n2), f(6), bestsofar | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:68:90: 68 | & den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb) | 1 Warning: Unused dummy argument ‘coord’ at (1) [-Wunused-dummy-argument] ../src/docking/search_nci.f90:68:83: 68 | & den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb) | 1 Warning: Unused dummy argument ‘emin’ at (1) [-Wunused-dummy-argument] ../src/docking/search_nci.f90:122:79: 122 | real(wp) :: r,e,dx,dy,dz,xx1,yy1,zz1,bord,bord_rg,stepr3(3),stepr4,eshift | 1 Warning: Unused variable ‘eshift’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:157:26: 157 | real(wp) :: egap, et, etot, grad(3, n), sigma(3, 3) | 1 Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:142:38: 142 | type(TGFFCalculator) :: gff_calc | 1 Warning: Unused variable ‘gff_calc’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:164:47: 164 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 | 1 Warning: Unused variable ‘ichr’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:131:84: 131 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr | 1 Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:163:45: 163 | integer :: itemp = 64, iopt = 96, iprob = 30, ifinal = 31 | 1 Warning: Unused variable ‘iprob’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:164:61: 164 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 | 1 Warning: Unused variable ‘iscreen’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:129:70: 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:164:22: 164 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 | 1 Warning: Unused variable ‘itopo’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:129:42: 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:131:49: 131 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr | 1 Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:131:55: 131 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr | 1 Warning: Unused variable ‘kkkk’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:129:60: 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘maxs’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:136:25: 136 | integer :: maxstruc | 1 Warning: Unused variable ‘maxstruc’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:174:23: 174 | integer :: minpos | 1 Warning: Unused variable ‘minpos’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:129:30: 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘nang’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:129:34: 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘nr’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:129:46: 129 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘ns’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:146:44: 146 | character(len=:), allocatable :: pfile | 1 Warning: Unused variable ‘pfile’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:28: 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:128:20: 128 | real*4 :: r4 | 1 Warning: Unused variable ‘r4’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:126:43: 126 | real(wp) :: rmsd(n_opt*(n_opt + 1)/2) | 1 Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:68: 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:72: 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:172:23: 172 | real(wp) :: tmp_e | 1 Warning: Unused variable ‘tmp_e’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:64: 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:135:25: 135 | logical :: tooclose | 1 Warning: Unused variable ‘tooclose’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:143:49: 143 | type(TGFFTopology) :: topo_backup, topo_xTB | 1 Warning: Unused variable ‘topo_xtb’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:76: 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:80: 124 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:137:35: 137 | character(len=100) :: warning | 1 Warning: Unused variable ‘warning’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90: In function ‘__xtb_docking_search_nci_MOD_docking_search’: ../src/docking/search_nci.f90:649:16: warning: ‘bestsofar’ may be used uninitialized [-Wmaybe-uninitialized] 649 | if (rprob(1)*au .lt. bestsofar) then | ^ ../src/docking/search_nci.f90:121:68: note: ‘bestsofar’ was declared here 121 | real(wp) :: found_tmp(6), displ(6), c2(3, n2), f(6), bestsofar | ^ ../src/docking/search_nci.f90:981:32: warning: ‘.fnv’ may be used uninitialized [-Wmaybe-uninitialized] 981 | end subroutine docking_search | ^ ../src/docking/search_nci.f90:1016:27: note: ‘.fnv’ was declared here 1016 | end subroutine sortxyz_e | ^ ../src/docking/search_nci.f90:887:47: warning: ‘topo_backup.nbond’ may be used uninitialized [-Wmaybe-uninitialized] 887 | calc%topo%nbond = topo_backup%nbond | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.nbond’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:892:47: warning: ‘topo_backup.nfrag’ may be used uninitialized [-Wmaybe-uninitialized] 892 | calc%topo%nfrag = topo_backup%nfrag | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.nfrag’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:143:39: warning: ‘topo_backup.nb.offset’ may be used uninitialized [-Wmaybe-uninitialized] ../src/docking/search_nci.f90:540:44: warning: ‘topo_backup.nb.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] 540 | calc%topo%nb = topo_backup%nb | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.nb.dim[0].lbound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:540:44: warning: ‘topo_backup.nb.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 540 | calc%topo%nb = topo_backup%nb | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.nb.dim[0].ubound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:888:41: warning: ‘topo_backup.nb.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] 888 | calc%topo%nb = topo_backup%nb | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.nb.dim[1].stride’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:540:44: warning: ‘topo_backup.nb.dim[1].lbound’ may be used uninitialized [-Wmaybe-uninitialized] 540 | calc%topo%nb = topo_backup%nb | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.nb.dim[1].lbound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:540:44: warning: ‘topo_backup.nb.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 540 | calc%topo%nb = topo_backup%nb | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.nb.dim[1].ubound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:143:39: warning: ‘topo_backup.fraglist.offset’ may be used uninitialized [-Wmaybe-uninitialized] ../src/docking/search_nci.f90:543:56: warning: ‘topo_backup.fraglist.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] 543 | calc%topo%fraglist = topo_backup%fraglist | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.fraglist.dim[0].lbound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:543:56: warning: ‘topo_backup.fraglist.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 543 | calc%topo%fraglist = topo_backup%fraglist | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.fraglist.dim[0].ubound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:143:39: warning: ‘topo_backup.qa.offset’ may be used uninitialized [-Wmaybe-uninitialized] ../src/docking/search_nci.f90:542:44: warning: ‘topo_backup.qa.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] 542 | calc%topo%qa = topo_backup%qa | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.qa.dim[0].lbound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:542:44: warning: ‘topo_backup.qa.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 542 | calc%topo%qa = topo_backup%qa | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.qa.dim[0].ubound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:143:39: warning: ‘topo_backup.qfrag.offset’ may be used uninitialized [-Wmaybe-uninitialized] ../src/docking/search_nci.f90:541:50: warning: ‘topo_backup.qfrag.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] 541 | calc%topo%qfrag = topo_backup%qfrag | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.qfrag.dim[0].lbound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:541:50: warning: ‘topo_backup.qfrag.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 541 | calc%topo%qfrag = topo_backup%qfrag | ^ ../src/docking/search_nci.f90:143:39: note: ‘topo_backup.qfrag.dim[0].ubound’ was declared here 143 | type(TGFFTopology) :: topo_backup, topo_xTB | ^ ../src/docking/search_nci.f90:928:64: warning: ‘xyz_pocket.offset’ may be used uninitialized [-Wmaybe-uninitialized] 928 | xyz_opt(i, j, n_opt + k) = xyz_pocket(i, j, k) | ^ ../src/docking/search_nci.f90:166:50: note: ‘xyz_pocket.offset’ was declared here 166 | real(wp), allocatable :: xyz_pocket(:, :, :) | ^ ../src/docking/search_nci.f90:928:64: warning: ‘xyz_pocket.dim[2].stride’ may be used uninitialized [-Wmaybe-uninitialized] 928 | xyz_opt(i, j, n_opt + k) = xyz_pocket(i, j, k) | ^ ../src/docking/search_nci.f90:166:50: note: ‘xyz_pocket.dim[2].stride’ was declared here 166 | real(wp), allocatable :: xyz_pocket(:, :, :) | ^ [303/315] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.6.1.p/src_api_calculator.f90.o libxtb.so.6.6.1.p/src_api_environment.f90.o libxtb.so.6.6.1.p/src_api_molecule.f90.o libxtb.so.6.6.1.p/src_api_interface.f90.o libxtb.so.6.6.1.p/src_api_results.f90.o libxtb.so.6.6.1.p/src_api_utils.f90.o libxtb.so.6.6.1.p/src_api_version.f90.o libxtb.so.6.6.1.p/src_coulomb_ewald.f90.o libxtb.so.6.6.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.6.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.6.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.6.1.p/src_disp_dftd3.f.o libxtb.so.6.6.1.p/src_disp_dftd3.f90.o libxtb.so.6.6.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.6.1.p/src_disp_dftd4.F90.o libxtb.so.6.6.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.6.1.p/src_disp_encharges.f90.o libxtb.so.6.6.1.p/src_disp_ncoord.f90.o libxtb.so.6.6.1.p/src_docking_search_nci.f90.o libxtb.so.6.6.1.p/src_docking_param.f90.o libxtb.so.6.6.1.p/src_docking_set_module.f90.o libxtb.so.6.6.1.p/src_extern_driver.f90.o libxtb.so.6.6.1.p/src_extern_mopac.f90.o libxtb.so.6.6.1.p/src_extern_orca.f90.o libxtb.so.6.6.1.p/src_extern_turbomole.f90.o libxtb.so.6.6.1.p/src_freq_io.f90.o libxtb.so.6.6.1.p/src_freq_project.f90.o libxtb.so.6.6.1.p/src_freq_utils.f90.o libxtb.so.6.6.1.p/src_gfnff_calculator.f90.o libxtb.so.6.6.1.p/src_gfnff_data.f90.o libxtb.so.6.6.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.6.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.6.1.p/src_gfnff_generator.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.6.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.6.1.p/src_gfnff_math.f.o libxtb.so.6.6.1.p/src_gfnff_mrec.f90.o libxtb.so.6.6.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.6.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.6.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.6.1.p/src_gfnff_topology.f90.o libxtb.so.6.6.1.p/src_io_reader_genformat.f90.o libxtb.so.6.6.1.p/src_io_reader_orca.f90.o libxtb.so.6.6.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.6.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.6.1.p/src_io_writer_orca.f90.o libxtb.so.6.6.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.6.1.p/src_io_reader.f90.o libxtb.so.6.6.1.p/src_io_writer.f90.o libxtb.so.6.6.1.p/src_iff_calculator.f90.o libxtb.so.6.6.1.p/src_iff_data.f90.o libxtb.so.6.6.1.p/src_iff_iff_energy.f90.o libxtb.so.6.6.1.p/src_iff_iff_ini.f90.o libxtb.so.6.6.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.6.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.6.1.p/src_main_defaults.f90.o libxtb.so.6.6.1.p/src_main_geometry.f90.o libxtb.so.6.6.1.p/src_main_json.f90.o libxtb.so.6.6.1.p/src_main_property.F90.o libxtb.so.6.6.1.p/src_main_setup.f90.o libxtb.so.6.6.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.6.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.6.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.6.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.6.1.p/src_mctc_accuracy.f90.o libxtb.so.6.6.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.6.1.p/src_mctc_chartools.f90.o libxtb.so.6.6.1.p/src_mctc_convert.f90.o libxtb.so.6.6.1.p/src_mctc_filetypes.f90.o libxtb.so.6.6.1.p/src_mctc_io.f90.o libxtb.so.6.6.1.p/src_mctc_math.f90.o libxtb.so.6.6.1.p/src_mctc_namegen.f90.o libxtb.so.6.6.1.p/src_mctc_resize.f90.o libxtb.so.6.6.1.p/src_mctc_runtypes.f90.o libxtb.so.6.6.1.p/src_mctc_search.f90.o libxtb.so.6.6.1.p/src_mctc_sort.f90.o libxtb.so.6.6.1.p/src_mctc_symbols.f90.o libxtb.so.6.6.1.p/src_mctc_systools.F90.o libxtb.so.6.6.1.p/src_mctc_thresholds.f90.o libxtb.so.6.6.1.p/src_mctc_version.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.6.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.6.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.6.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.6.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.6.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.6.1.p/src_mctc_param_pse.f90.o libxtb.so.6.6.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.6.1.p/src_mctc_linalg.f90.o libxtb.so.6.6.1.p/src_mctc_lapack.f90.o libxtb.so.6.6.1.p/src_mctc_blas.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.6.1.p/src_mctc_error.f90.o libxtb.so.6.6.1.p/src_mctc_signal.c.o libxtb.so.6.6.1.p/src_param_atomicmass.f90.o libxtb.so.6.6.1.p/src_param_atomicrad.f90.o libxtb.so.6.6.1.p/src_param_covalentradd3.f90.o libxtb.so.6.6.1.p/src_param_paulingen.f90.o libxtb.so.6.6.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.6.1.p/src_param_vdwradd3.f90.o libxtb.so.6.6.1.p/src_param_vdwradcosmo.f90.o libxtb.so.6.6.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.6.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.6.1.p/src_solv_born.f90.o libxtb.so.6.6.1.p/src_solv_cm5.f90.o libxtb.so.6.6.1.p/src_solv_cosmo.f90.o libxtb.so.6.6.1.p/src_solv_gbsa.f90.o libxtb.so.6.6.1.p/src_solv_input.F90.o libxtb.so.6.6.1.p/src_solv_kernel.f90.o libxtb.so.6.6.1.p/src_solv_lebedev.f90.o libxtb.so.6.6.1.p/src_solv_model.f90.o libxtb.so.6.6.1.p/src_solv_sasa.f90.o libxtb.so.6.6.1.p/src_solv_state.f90.o libxtb.so.6.6.1.p/src_tblite_calculator.F90.o libxtb.so.6.6.1.p/src_tblite_restart.F90.o libxtb.so.6.6.1.p/src_type_anc.f90.o libxtb.so.6.6.1.p/src_type_atomlist.f90.o libxtb.so.6.6.1.p/src_type_basisset.f90.o libxtb.so.6.6.1.p/src_type_buffer.f90.o libxtb.so.6.6.1.p/src_type_calculator.f90.o libxtb.so.6.6.1.p/src_type_coulomb.f90.o libxtb.so.6.6.1.p/src_type_data.f90.o libxtb.so.6.6.1.p/src_type_dispersion_model.f90.o libxtb.so.6.6.1.p/src_type_environment.f90.o libxtb.so.6.6.1.p/src_type_fragments.f90.o libxtb.so.6.6.1.p/src_type_identitymap.f90.o libxtb.so.6.6.1.p/src_type_iohandler.f90.o libxtb.so.6.6.1.p/src_type_molecule.f90.o libxtb.so.6.6.1.p/src_type_neighbourlist.f90.o libxtb.so.6.6.1.p/src_type_latticepoint.f90.o libxtb.so.6.6.1.p/src_type_options.f90.o libxtb.so.6.6.1.p/src_type_param.f90.o libxtb.so.6.6.1.p/src_type_pcem.f90.o libxtb.so.6.6.1.p/src_type_reader.F90.o libxtb.so.6.6.1.p/src_type_restart.F90.o libxtb.so.6.6.1.p/src_type_setvar.f90.o libxtb.so.6.6.1.p/src_type_solvation.f90.o libxtb.so.6.6.1.p/src_type_timer.f90.o libxtb.so.6.6.1.p/src_type_topology.f90.o libxtb.so.6.6.1.p/src_type_wavefunction.f90.o libxtb.so.6.6.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.6.1.p/src_type_wsc.f90.o libxtb.so.6.6.1.p/src_type_vendordata.f90.o libxtb.so.6.6.1.p/src_xtb_basisset.f90.o libxtb.so.6.6.1.p/src_xtb_calculator.f90.o libxtb.so.6.6.1.p/src_xtb_coulomb.f90.o libxtb.so.6.6.1.p/src_xtb_data.f90.o libxtb.so.6.6.1.p/src_xtb_dispersion.f90.o libxtb.so.6.6.1.p/src_xtb_eeq.f90.o libxtb.so.6.6.1.p/src_xtb_gfn0.f90.o libxtb.so.6.6.1.p/src_xtb_gfn1.f90.o libxtb.so.6.6.1.p/src_xtb_gfn2.f90.o libxtb.so.6.6.1.p/src_xtb_halogen.f90.o libxtb.so.6.6.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.6.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.6.1.p/src_xtb_multipole.f90.o libxtb.so.6.6.1.p/src_xtb_repulsion.F90.o libxtb.so.6.6.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.6.1.p/src_aespot.f90.o libxtb.so.6.6.1.p/src_anharmlib.f90.o libxtb.so.6.6.1.p/src_aoparam.f90.o libxtb.so.6.6.1.p/src_approxrab.f90.o libxtb.so.6.6.1.p/src_axis_trafo.f90.o libxtb.so.6.6.1.p/src_basic_geo.f90.o libxtb.so.6.6.1.p/src_bfgs.f90.o libxtb.so.6.6.1.p/src_bias_path.f90.o libxtb.so.6.6.1.p/src_blowsy.f90.o libxtb.so.6.6.1.p/src_broyden.f90.o libxtb.so.6.6.1.p/src_charge_model.f90.o libxtb.so.6.6.1.p/src_coffee.f90.o libxtb.so.6.6.1.p/src_constrain_param.f90.o libxtb.so.6.6.1.p/src_constrain_pot.f90.o libxtb.so.6.6.1.p/src_constr.f90.o libxtb.so.6.6.1.p/src_cqpath.f90.o libxtb.so.6.6.1.p/src_cube.f90.o libxtb.so.6.6.1.p/src_david2.f90.o libxtb.so.6.6.1.p/src_david.f.o libxtb.so.6.6.1.p/src_define.f90.o libxtb.so.6.6.1.p/src_detrotra.f90.o libxtb.so.6.6.1.p/src_dipole.f90.o libxtb.so.6.6.1.p/src_drsp.f.o libxtb.so.6.6.1.p/src_dtrafo.f90.o libxtb.so.6.6.1.p/src_dynamic.f90.o libxtb.so.6.6.1.p/src_eeq_model.f90.o libxtb.so.6.6.1.p/src_elem.f90.o libxtb.so.6.6.1.p/src_embedding.f90.o libxtb.so.6.6.1.p/src_enso_printout.f90.o libxtb.so.6.6.1.p/src_eqrot.f90.o libxtb.so.6.6.1.p/src_esp.f.o libxtb.so.6.6.1.p/src_expire.f90.o libxtb.so.6.6.1.p/src_features.F90.o libxtb.so.6.6.1.p/src_filetools.F90.o libxtb.so.6.6.1.p/src_fixparam.f90.o libxtb.so.6.6.1.p/src_foden.f90.o libxtb.so.6.6.1.p/src_fragment.f90.o libxtb.so.6.6.1.p/src_generate_wsc.f90.o libxtb.so.6.6.1.p/src_geoopt_driver.f90.o libxtb.so.6.6.1.p/src_geosum.f90.o libxtb.so.6.6.1.p/src_getkopt.f90.o libxtb.so.6.6.1.p/src_getname.f90.o libxtb.so.6.6.1.p/src_getsymnum.f90.o libxtb.so.6.6.1.p/src_gfn0param.f90.o libxtb.so.6.6.1.p/src_gfn_paramset.f90.o libxtb.so.6.6.1.p/src_gfn_prparam.f90.o libxtb.so.6.6.1.p/src_grad_core.f90.o libxtb.so.6.6.1.p/src_header.f90.o libxtb.so.6.6.1.p/src_hessian.F90.o libxtb.so.6.6.1.p/src_hlex.f90.o libxtb.so.6.6.1.p/src_ifind.f90.o libxtb.so.6.6.1.p/src_iniq.f90.o libxtb.so.6.6.1.p/src_intgrad.f90.o libxtb.so.6.6.1.p/src_intmodes.f90.o libxtb.so.6.6.1.p/src_intpack.f90.o libxtb.so.6.6.1.p/src_lidep.f90.o libxtb.so.6.6.1.p/src_lindh.f90.o libxtb.so.6.6.1.p/src_lin.f90.o libxtb.so.6.6.1.p/src_lin_mod.f90.o libxtb.so.6.6.1.p/src_local.f90.o libxtb.so.6.6.1.p/src_locmode.f90.o libxtb.so.6.6.1.p/src_lopt.f90.o libxtb.so.6.6.1.p/src_ls_rmsd.f90.o libxtb.so.6.6.1.p/src_makel.f90.o libxtb.so.6.6.1.p/src_matinv.f90.o libxtb.so.6.6.1.p/src_mdoptim.f90.o libxtb.so.6.6.1.p/src_metadynamic.f90.o libxtb.so.6.6.1.p/src_modef.f90.o libxtb.so.6.6.1.p/src_model_hessian.f90.o libxtb.so.6.6.1.p/src_neighbor.f90.o libxtb.so.6.6.1.p/src_onetri.f90.o libxtb.so.6.6.1.p/src_oniom.f90.o libxtb.so.6.6.1.p/src_optimizer.f90.o libxtb.so.6.6.1.p/src_pbc.f90.o libxtb.so.6.6.1.p/src_pbc_tools.f90.o libxtb.so.6.6.1.p/src_peeq_module.f90.o libxtb.so.6.6.1.p/src_pocketscan.f90.o libxtb.so.6.6.1.p/src_pqn.f90.o libxtb.so.6.6.1.p/src_printmold.f90.o libxtb.so.6.6.1.p/src_printout.f90.o libxtb.so.6.6.1.p/src_prmat.f90.o libxtb.so.6.6.1.p/src_pseudodiag.f90.o libxtb.so.6.6.1.p/src_qpot.f90.o libxtb.so.6.6.1.p/src_qsort.f90.o libxtb.so.6.6.1.p/src_rdcoord2.f90.o libxtb.so.6.6.1.p/src_read_gfn_param.f90.o libxtb.so.6.6.1.p/src_readin.f90.o libxtb.so.6.6.1.p/src_readl2.f90.o libxtb.so.6.6.1.p/src_readl.f90.o libxtb.so.6.6.1.p/src_relaxation_engine.f90.o libxtb.so.6.6.1.p/src_restart.f90.o libxtb.so.6.6.1.p/src_rmrottr.f90.o libxtb.so.6.6.1.p/src_rmsd.f90.o libxtb.so.6.6.1.p/src_scan_driver.f90.o libxtb.so.6.6.1.p/src_scanparam.f90.o libxtb.so.6.6.1.p/src_scc_core.f90.o libxtb.so.6.6.1.p/src_scf_module.F90.o libxtb.so.6.6.1.p/src_screening.f90.o libxtb.so.6.6.1.p/src_set_module.f90.o libxtb.so.6.6.1.p/src_setparam.f90.o libxtb.so.6.6.1.p/src_shake_module.f90.o libxtb.so.6.6.1.p/src_shiftlp.f90.o libxtb.so.6.6.1.p/src_single.f90.o libxtb.so.6.6.1.p/src_slater.f90.o libxtb.so.6.6.1.p/src_sphereparam.f90.o libxtb.so.6.6.1.p/src_spline2.f90.o libxtb.so.6.6.1.p/src_spline3.f90.o libxtb.so.6.6.1.p/src_splitparam.f90.o libxtb.so.6.6.1.p/src_stm.f.o libxtb.so.6.6.1.p/src_surfac.f.o libxtb.so.6.6.1.p/src_thermo.f90.o libxtb.so.6.6.1.p/src_timing.f90.o libxtb.so.6.6.1.p/src_topology.f90.o libxtb.so.6.6.1.p/src_vertical.f90.o libxtb.so.6.6.1.p/src_wrbas.f90.o libxtb.so.6.6.1.p/src_wrgbw.f90.o libxtb.so.6.6.1.p/src_wrmodef.f90.o libxtb.so.6.6.1.p/src_wrmo.f90.o libxtb.so.6.6.1.p/src_xhelp.f90.o libxtb.so.6.6.1.p/src_zmatpr.f90.o libxtb.so.6.6.1.p/symmetry_symmetry.f90.o libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o [304/315] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 [305/315] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 [306/315] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 [307/315] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_irmod.f90.o -c ../src/prog/irmod.f90 ../src/prog/irmod.f90:23:7: 23 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/prog/irmod.f90: In function ‘__xtb_prog_ir_MOD_xtbir’: ../src/prog/irmod.f90:111:25: warning: ‘.born’ may be used uninitialized [-Wmaybe-uninitialized] 111 | call reader%open(born) | ^ ../src/prog/irmod.f90:240:21: note: ‘.born’ was declared here 240 | end subroutine preigf | ^ [308/315] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_dock.f90.o -c ../src/prog/dock.f90 ../src/prog/dock.f90:31:7: 31 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/prog/dock.f90:175:17: 175 | molA%uhf = uhf(1) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/prog/dock.f90:176:17: 176 | molB%uhf = uhf(2) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/prog/dock.f90:1045:36: 1045 | subroutine get_attractive_pot(env,comb) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/prog/dock.f90:1002:35: 1002 | subroutine get_repulsive_pot(env,xyz,comb) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/prog/dock.f90:959:22: 959 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:954:18: 954 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:956:19: 956 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:957:19: 957 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:950:41: 950 | character(len=:),allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:952:45: 952 | character(len=:),allocatable :: newname | 1 Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:951:41: 951 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:873:22: 873 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:866:18: 866 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:868:19: 868 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:869:19: 869 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:861:42: 861 | character(len=:), allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:862:42: 862 | character(len=:), allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:338:29: 338 | integer :: nFlags, idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:103:24: 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:95:44: 95 | integer :: nFiles, ftypeA, ftypeB, ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:106:21: 106 | integer :: i, j, k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:106:24: 106 | integer :: i, j, k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:103:32: 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:103:47: 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various | 1 Warning: Unused variable ‘zeffqmdff’ declared at (1) [-Wunused-variable] [309/315] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 ../src/prog/thermo.f90:23:7: 23 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [310/315] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 ../src/prog/topology.f90:23:7: 23 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/prog/topology.f90:149:45: 149 | character(len=:), allocatable :: flag, sec | 1 Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] [311/315] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_main.F90.o -c ../src/prog/main.F90 ../src/prog/main.F90:21:7: 21 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/prog/main.F90:1170:24: 1170 | integer :: idum, ndum | 1 Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:121:33: 121 | type(chrg_parameter) :: chrgeq | 1 Warning: Unused variable ‘chrgeq’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:191:22: 191 | logical :: epr,diff,murks | 1 Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:182:19: 182 | real(wp) :: dum5,egap,etot,ipeashift | 1 Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:156:45: 156 | real(wp),allocatable :: dumdumdum (:,:,:) | 1 Warning: Unused variable ‘dumdumdum’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:191:17: 191 | logical :: epr,diff,murks | 1 Warning: Unused variable ‘epr’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:190:16: 190 | logical :: ex,okbas | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:197:21: 197 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:183:46: 183 | real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298 | 1 Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:153:33: 153 | type(TxTBParameter) :: globpar | 1 Warning: Unused variable ‘globpar’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:195:23: 195 | logical :: newreader | 1 Warning: Unused variable ‘newreader’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:202:19: 202 | integer :: nproc | 1 Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:190:22: 190 | logical :: ex,okbas | 1 Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:201:38: 201 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM | 1 Warning: Unused variable ‘omp_get_num_threads’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:201:58: 201 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM | 1 Warning: Unused variable ‘omp_get_thread_num’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:157:33: 157 | real(wp),allocatable :: q (:) | 1 Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:158:34: 158 | real(wp),allocatable :: ql (:) | 1 Warning: Unused variable ‘ql’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:159:34: 159 | real(wp),allocatable :: qr (:) | 1 Warning: Unused variable ‘qr’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:183:22: 183 | real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:183:25: 183 | real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:201:17: 201 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM | 1 Warning: Unused variable ‘tid’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:183:28: 183 | real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:183:31: 183 | real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/prog/main.F90: In function ‘__xtb_prog_main_MOD_xtbmain’: ../src/prog/main.F90:764:35: warning: ‘ip’ may be used uninitialized [-Wmaybe-uninitialized] 764 | vomega=(ip+ea)**2/(8*(ip-ea)) | ^ ../src/prog/main.F90:185:20: note: ‘ip’ was declared here 185 | real(wp) :: ea,ip | ^ [312/315] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/s390x-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_primary.f90.o -c ../src/prog/primary.f90 [313/315] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/s390x-linux-gnu/13 -L/usr/lib/gcc/s390x-linux-gnu/13/../../../s390x-linux-gnu -L/usr/lib/s390x-linux-gnu -L/usr/lib/gcc/s390x-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/s390x-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/s390x-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-Bsymbolic-functions -flto=auto -ffat-lto-objects -Wl,-z,relro -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -Wformat -Werror=format-security -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/s390x-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/s390x-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/s390x-linux-gnu/openblas-pthread/liblapack.so /usr/lib/s390x-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/s390x-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group [314/315] gfortran -o xtb xtb.p/src_prog_argparser.f90.o xtb.p/src_prog_dock.f90.o xtb.p/src_prog_info.f90.o xtb.p/src_prog_irmod.f90.o xtb.p/src_prog_main.F90.o xtb.p/src_prog_primary.f90.o xtb.p/src_prog_submodules.f90.o xtb.p/src_prog_thermo.f90.o xtb.p/src_prog_topology.f90.o -L/usr/lib/gcc/s390x-linux-gnu/13 -L/usr/lib/gcc/s390x-linux-gnu/13/../../../s390x-linux-gnu -L/usr/lib/s390x-linux-gnu -L/usr/lib/gcc/s390x-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/s390x-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/s390x-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-Bsymbolic-functions -flto=auto -ffat-lto-objects -Wl,-z,relro -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -Wl,-rpath,/usr/lib/s390x-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/s390x-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/s390x-linux-gnu/openblas-pthread/liblapack.so /usr/lib/s390x-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/s390x-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group [315/315] gfortran -o libxtb.so.6.6.1 libxtb.so.6.6.1.p/src_api_calculator.f90.o libxtb.so.6.6.1.p/src_api_environment.f90.o libxtb.so.6.6.1.p/src_api_molecule.f90.o libxtb.so.6.6.1.p/src_api_interface.f90.o libxtb.so.6.6.1.p/src_api_results.f90.o libxtb.so.6.6.1.p/src_api_utils.f90.o libxtb.so.6.6.1.p/src_api_version.f90.o libxtb.so.6.6.1.p/src_coulomb_ewald.f90.o libxtb.so.6.6.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.6.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.6.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.6.1.p/src_disp_dftd3.f.o libxtb.so.6.6.1.p/src_disp_dftd3.f90.o libxtb.so.6.6.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.6.1.p/src_disp_dftd4.F90.o libxtb.so.6.6.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.6.1.p/src_disp_encharges.f90.o libxtb.so.6.6.1.p/src_disp_ncoord.f90.o libxtb.so.6.6.1.p/src_docking_search_nci.f90.o libxtb.so.6.6.1.p/src_docking_param.f90.o libxtb.so.6.6.1.p/src_docking_set_module.f90.o libxtb.so.6.6.1.p/src_extern_driver.f90.o libxtb.so.6.6.1.p/src_extern_mopac.f90.o libxtb.so.6.6.1.p/src_extern_orca.f90.o libxtb.so.6.6.1.p/src_extern_turbomole.f90.o libxtb.so.6.6.1.p/src_freq_io.f90.o libxtb.so.6.6.1.p/src_freq_project.f90.o libxtb.so.6.6.1.p/src_freq_utils.f90.o libxtb.so.6.6.1.p/src_gfnff_calculator.f90.o libxtb.so.6.6.1.p/src_gfnff_data.f90.o libxtb.so.6.6.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.6.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.6.1.p/src_gfnff_generator.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.6.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.6.1.p/src_gfnff_math.f.o libxtb.so.6.6.1.p/src_gfnff_mrec.f90.o libxtb.so.6.6.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.6.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.6.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.6.1.p/src_gfnff_topology.f90.o libxtb.so.6.6.1.p/src_io_reader_genformat.f90.o libxtb.so.6.6.1.p/src_io_reader_orca.f90.o libxtb.so.6.6.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.6.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.6.1.p/src_io_writer_orca.f90.o libxtb.so.6.6.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.6.1.p/src_io_reader.f90.o libxtb.so.6.6.1.p/src_io_writer.f90.o libxtb.so.6.6.1.p/src_iff_calculator.f90.o libxtb.so.6.6.1.p/src_iff_data.f90.o libxtb.so.6.6.1.p/src_iff_iff_energy.f90.o libxtb.so.6.6.1.p/src_iff_iff_ini.f90.o libxtb.so.6.6.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.6.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.6.1.p/src_main_defaults.f90.o libxtb.so.6.6.1.p/src_main_geometry.f90.o libxtb.so.6.6.1.p/src_main_json.f90.o libxtb.so.6.6.1.p/src_main_property.F90.o libxtb.so.6.6.1.p/src_main_setup.f90.o libxtb.so.6.6.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.6.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.6.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.6.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_trf.f90.o 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libxtb.so.6.6.1.p/src_scf_module.F90.o libxtb.so.6.6.1.p/src_screening.f90.o libxtb.so.6.6.1.p/src_set_module.f90.o libxtb.so.6.6.1.p/src_setparam.f90.o libxtb.so.6.6.1.p/src_shake_module.f90.o libxtb.so.6.6.1.p/src_shiftlp.f90.o libxtb.so.6.6.1.p/src_single.f90.o libxtb.so.6.6.1.p/src_slater.f90.o libxtb.so.6.6.1.p/src_sphereparam.f90.o libxtb.so.6.6.1.p/src_spline2.f90.o libxtb.so.6.6.1.p/src_spline3.f90.o libxtb.so.6.6.1.p/src_splitparam.f90.o libxtb.so.6.6.1.p/src_stm.f.o libxtb.so.6.6.1.p/src_surfac.f.o libxtb.so.6.6.1.p/src_thermo.f90.o libxtb.so.6.6.1.p/src_timing.f90.o libxtb.so.6.6.1.p/src_topology.f90.o libxtb.so.6.6.1.p/src_vertical.f90.o libxtb.so.6.6.1.p/src_wrbas.f90.o libxtb.so.6.6.1.p/src_wrgbw.f90.o libxtb.so.6.6.1.p/src_wrmodef.f90.o libxtb.so.6.6.1.p/src_wrmo.f90.o libxtb.so.6.6.1.p/src_xhelp.f90.o libxtb.so.6.6.1.p/src_zmatpr.f90.o libxtb.so.6.6.1.p/symmetry_symmetry.f90.o libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/s390x-linux-gnu/13 -L/usr/lib/gcc/s390x-linux-gnu/13/../../../s390x-linux-gnu -L/usr/lib/s390x-linux-gnu -L/usr/lib/gcc/s390x-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/s390x-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/s390x-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,--start-group -Wl,-soname,libxtb.so.6 -Wl,-Bsymbolic-functions -flto=auto -ffat-lto-objects -Wl,-z,relro -g -O2 -ffile-prefix-map=/<>=. -flto=auto -ffat-lto-objects -fstack-protector-strong -fdebug-prefix-map=/<>=/usr/src/xtb-6.6.1-1 -Wl,-rpath,/usr/lib/s390x-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/s390x-linux-gnu/openblas-pthread /usr/lib/s390x-linux-gnu/openblas-pthread/liblapack.so /usr/lib/s390x-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/s390x-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group debian/rules execute_after_dh_auto_build make[1]: Entering directory '/<>' cd man && a2x --doctype manpage --format manpage xtb.1.adoc make[1]: Leaving directory '/<>' dh_auto_test -a -O--buildsystem=meson cd obj-s390x-linux-gnu && LC_ALL=C.UTF-8 MESON_TESTTHREADS=4 meson test ninja: Entering directory `/<>/obj-s390x-linux-gnu' ninja: no work to do. 1/1 C API OK 0.09s Ok: 1 Expected Fail: 0 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0 Full log written to /<>/obj-s390x-linux-gnu/meson-logs/testlog.txt create-stamp debian/debhelper-build-stamp dh_testroot -a -O--buildsystem=meson dh_prep -a -O--buildsystem=meson dh_auto_install -a -O--buildsystem=meson cd obj-s390x-linux-gnu && DESTDIR=/<>/debian/tmp LC_ALL=C.UTF-8 ninja install [0/1] Installing files. Installing libxtb.so.6.6.1 to /<>/debian/tmp/usr/lib/s390x-linux-gnu Installing libxtb.a to /<>/debian/tmp/usr/lib/s390x-linux-gnu Installing xtb to /<>/debian/tmp/usr/bin Installing /<>/include/xtb.h to /<>/debian/tmp/usr/include/ Installing /<>/param_gfn0-xtb.txt to /<>/debian/tmp/usr/share/xtb Installing /<>/param_gfn2-xtb.txt to /<>/debian/tmp/usr/share/xtb Installing /<>/param_gfn1-xtb.txt to /<>/debian/tmp/usr/share/xtb Installing /<>/param_gfn1-si-xtb.txt to /<>/debian/tmp/usr/share/xtb Installing /<>/param_ipea-xtb.txt to /<>/debian/tmp/usr/share/xtb Installing /<>/.param_gfnff.xtb to /<>/debian/tmp/usr/share/xtb Installing /<>/obj-s390x-linux-gnu/assets/config_env.bash to /<>/debian/tmp/usr/share/xtb Installing /<>/obj-s390x-linux-gnu/assets/config_env.csh to /<>/debian/tmp/usr/share/xtb Installing /<>/obj-s390x-linux-gnu/assets/xtb.pc to /<>/debian/tmp/usr/lib/s390x-linux-gnu/pkgconfig Installing /<>/obj-s390x-linux-gnu/assets/xtb.tcl to /<>/debian/tmp/usr/share/modules/modulefiles/xtb Installing symlink pointing to libxtb.so.6.6.1 to /<>/debian/tmp/usr/lib/s390x-linux-gnu/libxtb.so.6 Installing symlink pointing to libxtb.so.6 to /<>/debian/tmp/usr/lib/s390x-linux-gnu/libxtb.so dh_install -a -O--buildsystem=meson dh_installdocs -a -O--buildsystem=meson dh_installchangelogs -a -O--buildsystem=meson dh_installman -a -O--buildsystem=meson dh_installsystemduser -a -O--buildsystem=meson dh_perl -a -O--buildsystem=meson dh_link -a -O--buildsystem=meson dh_strip_nondeterminism -a -O--buildsystem=meson dh_compress -a -O--buildsystem=meson dh_fixperms -a -O--buildsystem=meson dh_missing -a -O--buildsystem=meson dh_dwz -a -O--buildsystem=meson dh_strip -a -O--buildsystem=meson 1fc74a6962236e3fac1956bf54f9e834277ffbb7 b65da7976522c98988ee13dd797634ca1223bd6a dh_makeshlibs -a -O--buildsystem=meson dh_shlibdeps -a -O--buildsystem=meson dh_installdeb -a -O--buildsystem=meson dh_gencontrol -a -O--buildsystem=meson dpkg-gencontrol: warning: Depends field of package libxtb-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a -O--buildsystem=meson dh_builddeb -a -O--buildsystem=meson INFO: pkgstriptranslations version 153 INFO: pkgstriptranslations version 153 INFO: pkgstriptranslations version 153 pkgstriptranslations: processing libxtb-dev (in debian/libxtb-dev); do_strip: , oemstrip: pkgstriptranslations: processing xtb-dbgsym (in debian/.debhelper/xtb/dbgsym-root); do_strip: , oemstrip: pkgstriptranslations: processing libxtb6-dbgsym (in debian/.debhelper/libxtb6/dbgsym-root); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/.debhelper/xtb/dbgsym-root/DEBIAN/control, package xtb-dbgsym, directory debian/.debhelper/xtb/dbgsym-root pkgstripfiles: processing control file: debian/libxtb-dev/DEBIAN/control, package libxtb-dev, directory debian/libxtb-dev dpkg-deb: building package 'xtb-dbgsym' in 'debian/.debhelper/scratch-space/build-xtb/xtb-dbgsym_6.6.1-1_s390x.deb'. Searching for duplicated docs in dependency libxtb6... symlinking changelog.Debian.gz in libxtb-dev to file in libxtb6 pkgstripfiles: Running PNG optimization (using 4 cpus) for package libxtb-dev ... pkgstripfiles: No PNG files. dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.6.1-1_s390x.deb'. INFO: pkgstriptranslations version 153 pkgstriptranslations: processing libxtb6 (in debian/libxtb6); do_strip: , oemstrip: Renaming xtb-dbgsym_6.6.1-1_s390x.deb to xtb-dbgsym_6.6.1-1_s390x.ddeb pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/libxtb6/DEBIAN/control, package libxtb6, directory debian/libxtb6 pkgstripfiles: Running PNG optimization (using 4 cpus) for package libxtb6 ... pkgstripfiles: No PNG files. dpkg-deb: building package 'libxtb6' in '../libxtb6_6.6.1-1_s390x.deb'. pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/.debhelper/libxtb6/dbgsym-root/DEBIAN/control, package libxtb6-dbgsym, directory debian/.debhelper/libxtb6/dbgsym-root dpkg-deb: building package 'libxtb6-dbgsym' in 'debian/.debhelper/scratch-space/build-libxtb6/libxtb6-dbgsym_6.6.1-1_s390x.deb'. Renaming libxtb6-dbgsym_6.6.1-1_s390x.deb to libxtb6-dbgsym_6.6.1-1_s390x.ddeb INFO: pkgstriptranslations version 153 pkgstriptranslations: processing xtb (in debian/xtb); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/xtb/DEBIAN/control, package xtb, directory debian/xtb pkgstripfiles: Running PNG optimization (using 4 cpus) for package xtb ... pkgstripfiles: No PNG files. dpkg-deb: building package 'xtb' in '../xtb_6.6.1-1_s390x.deb'. dpkg-genbuildinfo --build=any -O../xtb_6.6.1-1_s390x.buildinfo dpkg-genchanges --build=any -mLaunchpad Build Daemon -O../xtb_6.6.1-1_s390x.changes dpkg-genchanges: info: binary-only arch-specific upload (source code and arch-indep packages not included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) -------------------------------------------------------------------------------- Build finished at 2023-08-07T23:17:22Z Finished -------- I: Built successfully +------------------------------------------------------------------------------+ | Changes | +------------------------------------------------------------------------------+ xtb_6.6.1-1_s390x.changes: -------------------------- Format: 1.8 Date: Mon, 07 Aug 2023 10:55:56 -0400 Source: xtb Binary: libxtb-dev libxtb6 xtb Built-For-Profiles: noudeb Architecture: s390x Version: 6.6.1-1 Distribution: mantic-proposed Urgency: medium Maintainer: Launchpad Build Daemon Changed-By: Andrius Merkys Description: libxtb-dev - development files for xtb libxtb6 - shared library for xtb xtb - semiempirical extended tight-binding program package Changes: xtb (6.6.1-1) unstable; urgency=medium . * New upstream version 6.6.1 Checksums-Sha1: 7f617dda82b981a599e8c387a478ae5e75ae8c06 10324 libxtb-dev_6.6.1-1_s390x.deb ee404116fcf69b481f0d6c5e6017e818c73f535a 2421786 libxtb6-dbgsym_6.6.1-1_s390x.ddeb af28c10532c52045d9fe8921c32da1fdbb122102 2002196 libxtb6_6.6.1-1_s390x.deb ba9d926a079926eacad0b1613bbf9bc661887b13 2052730 xtb-dbgsym_6.6.1-1_s390x.ddeb e7d5f67b96199e3236c7cce179d60541b67c6789 7659 xtb_6.6.1-1_s390x.buildinfo b4d081de8774788b5058be01b847c2f169f4a77d 1725850 xtb_6.6.1-1_s390x.deb Checksums-Sha256: fe0c0e9547aec0d6701a2385f4e2b11cb41f50cc08480410d60b697cbec08e9d 10324 libxtb-dev_6.6.1-1_s390x.deb b2f7110e731f285bc89d09524dcba92ecf7d07f1c68f2ed6ec2cda7bf941d369 2421786 libxtb6-dbgsym_6.6.1-1_s390x.ddeb 469b308dd75fdfa8cb30c07ac7f7fed9c99a854c33e815bb9a97f77057280522 2002196 libxtb6_6.6.1-1_s390x.deb c0d30eb18d592c55148342a7d77a5465aa2b50991995b4f072700d0b343bf6e1 2052730 xtb-dbgsym_6.6.1-1_s390x.ddeb 597b7fb656333a8f0d24b8b8995c54b85af27adc9ecf84c199c8abffc66a95ed 7659 xtb_6.6.1-1_s390x.buildinfo b943292de2d97f0db903bd18f28931efe252cc4fd8110836a4c115754e3dee4e 1725850 xtb_6.6.1-1_s390x.deb Files: b71430aff2bf052cb958309ea65f8ffe 10324 libdevel optional libxtb-dev_6.6.1-1_s390x.deb f3efb9e3d3437785d5b60b8b815d450c 2421786 debug optional libxtb6-dbgsym_6.6.1-1_s390x.ddeb a894d6ddee218beb26cbdf8ff82538e6 2002196 libs optional libxtb6_6.6.1-1_s390x.deb 4c0a952f48c5d323ea1d5a3e05524871 2052730 debug optional xtb-dbgsym_6.6.1-1_s390x.ddeb 43aad597184372f15b7555dc12814570 7659 science optional xtb_6.6.1-1_s390x.buildinfo 729df6b2899fc8bd49c0b10482a78817 1725850 science optional xtb_6.6.1-1_s390x.deb /<>/xtb_6.6.1-1_s390x.changes.new could not be renamed to /<>/xtb_6.6.1-1_s390x.changes: Illegal seek Distribution field may be wrong!!! +------------------------------------------------------------------------------+ | Buildinfo | +------------------------------------------------------------------------------+ Format: 1.0 Source: xtb Binary: libxtb-dev libxtb6 libxtb6-dbgsym xtb xtb-dbgsym Architecture: s390x Version: 6.6.1-1 Checksums-Md5: b71430aff2bf052cb958309ea65f8ffe 10324 libxtb-dev_6.6.1-1_s390x.deb f3efb9e3d3437785d5b60b8b815d450c 2421786 libxtb6-dbgsym_6.6.1-1_s390x.ddeb a894d6ddee218beb26cbdf8ff82538e6 2002196 libxtb6_6.6.1-1_s390x.deb 4c0a952f48c5d323ea1d5a3e05524871 2052730 xtb-dbgsym_6.6.1-1_s390x.ddeb 729df6b2899fc8bd49c0b10482a78817 1725850 xtb_6.6.1-1_s390x.deb Checksums-Sha1: 7f617dda82b981a599e8c387a478ae5e75ae8c06 10324 libxtb-dev_6.6.1-1_s390x.deb ee404116fcf69b481f0d6c5e6017e818c73f535a 2421786 libxtb6-dbgsym_6.6.1-1_s390x.ddeb af28c10532c52045d9fe8921c32da1fdbb122102 2002196 libxtb6_6.6.1-1_s390x.deb ba9d926a079926eacad0b1613bbf9bc661887b13 2052730 xtb-dbgsym_6.6.1-1_s390x.ddeb b4d081de8774788b5058be01b847c2f169f4a77d 1725850 xtb_6.6.1-1_s390x.deb Checksums-Sha256: fe0c0e9547aec0d6701a2385f4e2b11cb41f50cc08480410d60b697cbec08e9d 10324 libxtb-dev_6.6.1-1_s390x.deb b2f7110e731f285bc89d09524dcba92ecf7d07f1c68f2ed6ec2cda7bf941d369 2421786 libxtb6-dbgsym_6.6.1-1_s390x.ddeb 469b308dd75fdfa8cb30c07ac7f7fed9c99a854c33e815bb9a97f77057280522 2002196 libxtb6_6.6.1-1_s390x.deb c0d30eb18d592c55148342a7d77a5465aa2b50991995b4f072700d0b343bf6e1 2052730 xtb-dbgsym_6.6.1-1_s390x.ddeb b943292de2d97f0db903bd18f28931efe252cc4fd8110836a4c115754e3dee4e 1725850 xtb_6.6.1-1_s390x.deb Build-Origin: Ubuntu Build-Architecture: s390x Build-Date: Mon, 07 Aug 2023 23:17:22 +0000 Build-Path: /<> Build-Tainted-By: merged-usr-via-aliased-dirs usr-local-has-programs Installed-Build-Depends: asciidoc-base (= 10.2.0-2), asciidoc-common (= 10.2.0-2), autoconf (= 2.71-3), automake (= 1:1.16.5-1.3), autopoint (= 0.21-13), autotools-dev (= 20220109.1), base-files (= 13ubuntu1), base-passwd (= 3.6.1), bash (= 5.2.15-2ubuntu1), binutils (= 2.41-3ubuntu1), binutils-common (= 2.41-3ubuntu1), binutils-s390x-linux-gnu (= 2.41-3ubuntu1), bsdextrautils (= 2.38.1-5ubuntu2), bsdutils (= 1:2.38.1-5ubuntu2), build-essential (= 12.10ubuntu1), bzip2 (= 1.0.8-5build1), coreutils (= 9.1-1ubuntu2), cpp (= 4:13.1.0-4ubuntu2), cpp-12 (= 12.3.0-7ubuntu2), cpp-13 (= 13.2.0-1ubuntu1), dash (= 0.5.12-6ubuntu1), debconf (= 1.5.82), debhelper (= 13.11.4ubuntu3), debianutils (= 5.8-1), debugedit (= 1:5.0-5), dh-autoreconf (= 20), dh-strip-nondeterminism (= 1.13.1-1), diffutils (= 1:3.8-4), docbook-xml (= 4.5-12), docbook-xsl (= 1.79.2+dfsg-2), dpkg (= 1.21.22ubuntu1), dpkg-dev (= 1.21.22ubuntu1), dwz (= 0.15-1), file (= 1:5.44-3), findutils (= 4.9.0-5), g++ (= 4:13.1.0-4ubuntu2), g++-13 (= 13.2.0-1ubuntu1), gcc (= 4:13.1.0-4ubuntu2), gcc-12 (= 12.3.0-7ubuntu2), gcc-12-base (= 12.3.0-7ubuntu2), gcc-13 (= 13.2.0-1ubuntu1), gcc-13-base (= 13.2.0-1ubuntu1), gettext (= 0.21-13), gettext-base (= 0.21-13), gfortran (= 4:13.1.0-4ubuntu2), gfortran-13 (= 13.2.0-1ubuntu1), grep (= 3.11-2), groff-base (= 1.23.0-2), gzip (= 1.12-1ubuntu1), hostname (= 3.23+nmu1ubuntu1), init-system-helpers (= 1.65.2ubuntu1), intltool-debian (= 0.35.0+20060710.6), libacl1 (= 2.3.1-3), libarchive-zip-perl (= 1.68-1), libasan8 (= 13.2.0-1ubuntu1), libatomic1 (= 13.2.0-1ubuntu1), libattr1 (= 1:2.5.1-4), libaudit-common (= 1:3.1.1-1), libaudit1 (= 1:3.1.1-1), libbinutils (= 2.41-3ubuntu1), libblkid1 (= 2.38.1-5ubuntu2), libbz2-1.0 (= 1.0.8-5build1), libc-bin (= 2.37-0ubuntu2), libc-dev-bin (= 2.37-0ubuntu2), libc6 (= 2.37-0ubuntu2), libc6-dev (= 2.37-0ubuntu2), libcap-ng0 (= 0.8.3-1build2), libcap2 (= 1:2.66-4ubuntu1), libcc1-0 (= 13.2.0-1ubuntu1), libcom-err2 (= 1.47.0-2ubuntu1), libcrypt-dev (= 1:4.4.36-2), libcrypt1 (= 1:4.4.36-2), libctf-nobfd0 (= 2.41-3ubuntu1), libctf0 (= 2.41-3ubuntu1), libdb5.3 (= 5.3.28+dfsg2-2), libdebconfclient0 (= 0.270ubuntu1), libdebhelper-perl (= 13.11.4ubuntu3), libdpkg-perl (= 1.21.22ubuntu1), libdw1 (= 0.189-4), libelf1 (= 0.189-4), libexpat1 (= 2.5.0-2), libffi8 (= 3.4.4-1), libfile-stripnondeterminism-perl (= 1.13.1-1), libgcc-12-dev (= 12.3.0-7ubuntu2), libgcc-13-dev (= 13.2.0-1ubuntu1), libgcc-s1 (= 13.2.0-1ubuntu1), libgcrypt20 (= 1.10.2-2ubuntu1), libgdbm-compat4 (= 1.23-3), libgdbm6 (= 1.23-3), libgfortran-13-dev (= 13.2.0-1ubuntu1), libgfortran5 (= 13.2.0-1ubuntu1), libgmp10 (= 2:6.3.0+dfsg-2ubuntu3), libgomp1 (= 13.2.0-1ubuntu1), libgpg-error0 (= 1.46-1), libgssapi-krb5-2 (= 1.20.1-2), libicu72 (= 72.1-3ubuntu2), libisl23 (= 0.26-3), libitm1 (= 13.2.0-1ubuntu1), libjansson4 (= 2.14-2), libk5crypto3 (= 1.20.1-2), libkeyutils1 (= 1.6.3-2), libkrb5-3 (= 1.20.1-2), libkrb5support0 (= 1.20.1-2), liblz4-1 (= 1.9.4-1), liblzma5 (= 5.4.1-0.2), libmagic-mgc (= 1:5.44-3), libmagic1 (= 1:5.44-3), libmctc-lib-dev (= 0.3.1-3), libmctc-lib0 (= 0.3.1-3), libmd0 (= 1.1.0-1), libmount1 (= 2.38.1-5ubuntu2), libmpc3 (= 1.3.1-1), libmpfr6 (= 4.2.0-1), libncursesw6 (= 6.4+20230625-2), libnsl-dev (= 1.3.0-2build2), libnsl2 (= 1.3.0-2build2), libopenblas-dev (= 0.3.23+ds-3), libopenblas-pthread-dev (= 0.3.23+ds-3), libopenblas0 (= 0.3.23+ds-3), libopenblas0-pthread (= 0.3.23+ds-3), libpam-modules (= 1.5.2-6ubuntu1), libpam-modules-bin (= 1.5.2-6ubuntu1), libpam-runtime (= 1.5.2-6ubuntu1), libpam0g (= 1.5.2-6ubuntu1), libpcre2-8-0 (= 10.42-2), libperl5.36 (= 5.36.0-7ubuntu1), libpipeline1 (= 1.5.7-1), libpkgconf3 (= 1.8.1-2), libpython3-stdlib (= 3.11.4-5), libpython3.11-minimal (= 3.11.4-1), libpython3.11-stdlib (= 3.11.4-1), libreadline8 (= 8.2-1.3), libseccomp2 (= 2.5.4-1ubuntu3), libselinux1 (= 3.5-1), libsframe1 (= 2.41-3ubuntu1), libsmartcols1 (= 2.38.1-5ubuntu2), libsqlite3-0 (= 3.42.0-1), libssl3 (= 3.0.10-1ubuntu1), libstdc++-13-dev (= 13.2.0-1ubuntu1), libstdc++6 (= 13.2.0-1ubuntu1), libsub-override-perl (= 0.09-4), libsystemd0 (= 253.5-1ubuntu1), libtinfo6 (= 6.4+20230625-2), libtirpc-common (= 1.3.3+ds-1), libtirpc-dev (= 1.3.3+ds-1), libtirpc3 (= 1.3.3+ds-1), libtool (= 2.4.7-7), libubsan1 (= 13.2.0-1ubuntu1), libuchardet0 (= 0.0.7-1build2), libudev1 (= 253.5-1ubuntu1), libunistring2 (= 1.0-2), libuuid1 (= 2.38.1-5ubuntu2), libxml2 (= 2.9.14+dfsg-1.3), libxml2-utils (= 2.9.14+dfsg-1.3), libxslt1.1 (= 1.1.35-1), libzstd1 (= 1.5.5+dfsg2-1ubuntu2), linux-libc-dev (= 6.3.0-7.7), login (= 1:4.13+dfsg1-1ubuntu1), lto-disabled-list (= 41), m4 (= 1.4.19-3), make (= 4.3-4.1build1), man-db (= 2.11.2-3), mawk (= 1.3.4.20230730-1), media-types (= 10.1.0), meson (= 1.2.0-1ubuntu1), ncurses-base (= 6.4+20230625-2), ncurses-bin (= 6.4+20230625-2), ninja-build (= 1.11.1-1), patch (= 2.7.6-7build2), perl (= 5.36.0-7ubuntu1), perl-base (= 5.36.0-7ubuntu1), perl-modules-5.36 (= 5.36.0-7ubuntu1), pkg-config (= 1.8.1-2), pkgconf (= 1.8.1-2), pkgconf-bin (= 1.8.1-2), po-debconf (= 1.0.21+nmu1), python3 (= 3.11.4-5), python3-distutils (= 3.11.4-1), python3-lib2to3 (= 3.11.4-1), python3-minimal (= 3.11.4-5), python3-pkg-resources (= 68.0.0-1), python3-setuptools (= 68.0.0-1), python3.11 (= 3.11.4-1), python3.11-minimal (= 3.11.4-1), readline-common (= 8.2-1.3), rpcsvc-proto (= 1.4.2-0ubuntu6), sed (= 4.9-1), sensible-utils (= 0.0.20), sgml-base (= 1.31), sgml-data (= 2.0.11+nmu1), sysvinit-utils (= 3.07-1ubuntu1), tar (= 1.34+dfsg-1.2ubuntu1), util-linux (= 2.38.1-5ubuntu2), util-linux-extra (= 2.38.1-5ubuntu2), xml-core (= 0.18+nmu1), xsltproc (= 1.1.35-1), xz-utils (= 5.4.1-0.2), zlib1g (= 1:1.2.13.dfsg-1ubuntu5) Environment: DEB_BUILD_OPTIONS="parallel=4" DEB_BUILD_PROFILES="noudeb" LANG="C.UTF-8" LC_ALL="C.UTF-8" SOURCE_DATE_EPOCH="1691420156" +------------------------------------------------------------------------------+ | Package contents | +------------------------------------------------------------------------------+ libxtb-dev_6.6.1-1_s390x.deb ---------------------------- new Debian package, version 2.0. size 10324 bytes: control archive=952 bytes. 1152 bytes, 24 lines control 196 bytes, 3 lines md5sums Package: libxtb-dev Source: xtb Version: 6.6.1-1 Architecture: s390x Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 47 Depends: libxtb6 (= 6.6.1-1) Section: libdevel Priority: optional Homepage: https://github.com/grimme-lab/xtb Description: development files for xtb xtb program performs semiempirical quantummechanical calculations. The underlying effective Hamiltonian is derived from density functional tight binding (DFTB). This implementation of the xTB Hamiltonian is currently compatible with the zeroth, first and second level parametrisation for geometries, frequencies and non-covalent interactions (GFN) as well as with the ionisation potential and electron affinity (IPEA) parametrisation of the GFN1 Hamiltonian. The generalized born (GB) model with solvent accessable surface area (SASA) is also available available in this version. Ground state calculations for the simplified Tamm-Danceoff approximation (sTDA) with the vTB model are currently not implemented. . This package contains the development files. drwxr-xr-x root/root 0 2023-08-07 14:55 ./ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/include/ -rw-r--r-- root/root 11940 2023-08-01 12:20 ./usr/include/xtb.h drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/lib/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/lib/s390x-linux-gnu/ lrwxrwxrwx root/root 0 2023-08-07 14:55 ./usr/lib/s390x-linux-gnu/libxtb.so -> libxtb.so.6 drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/lib/s390x-linux-gnu/pkgconfig/ -rw-r--r-- root/root 218 2023-08-07 14:55 ./usr/lib/s390x-linux-gnu/pkgconfig/xtb.pc drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/doc/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/doc/libxtb-dev/ lrwxrwxrwx root/root 0 2023-08-07 14:55 ./usr/share/doc/libxtb-dev/changelog.Debian.gz -> ../libxtb6/changelog.Debian.gz -rw-r--r-- root/root 22415 2023-08-07 14:55 ./usr/share/doc/libxtb-dev/copyright libxtb6_6.6.1-1_s390x.deb ------------------------- new Debian package, version 2.0. size 2002196 bytes: control archive=1126 bytes. 1275 bytes, 24 lines control 216 bytes, 3 lines md5sums 28 bytes, 1 lines shlibs 75 bytes, 2 lines triggers Package: libxtb6 Source: xtb Version: 6.6.1-1 Architecture: s390x Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 5628 Depends: libblas3 | libblas.so.3, libc6 (>= 2.29), libgcc-s1 (>= 4.0), libgfortran5 (>= 10), libgomp1 (>= 9), liblapack3 | liblapack.so.3, libmctc-lib0 (>= 0.3.1) Section: libs Priority: optional Homepage: https://github.com/grimme-lab/xtb Description: shared library for xtb xtb program performs semiempirical quantummechanical calculations. The underlying effective Hamiltonian is derived from density functional tight binding (DFTB). This implementation of the xTB Hamiltonian is currently compatible with the zeroth, first and second level parametrisation for geometries, frequencies and non-covalent interactions (GFN) as well as with the ionisation potential and electron affinity (IPEA) parametrisation of the GFN1 Hamiltonian. The generalized born (GB) model with solvent accessable surface area (SASA) is also available available in this version. Ground state calculations for the simplified Tamm-Danceoff approximation (sTDA) with the vTB model are currently not implemented. . This package contains the shared library. drwxr-xr-x root/root 0 2023-08-07 14:55 ./ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/lib/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/lib/s390x-linux-gnu/ lrwxrwxrwx root/root 0 2023-08-07 14:55 ./usr/lib/s390x-linux-gnu/libxtb.so.6 -> libxtb.so.6.6.1 -rw-r--r-- root/root 5727920 2023-08-07 14:55 ./usr/lib/s390x-linux-gnu/libxtb.so.6.6.1 drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/doc/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/doc/libxtb6/ -rw-r--r-- root/root 492 2023-08-07 14:55 ./usr/share/doc/libxtb6/changelog.Debian.gz -rw-r--r-- root/root 22415 2023-08-07 14:55 ./usr/share/doc/libxtb6/copyright xtb_6.6.1-1_s390x.deb --------------------- new Debian package, version 2.0. size 1725850 bytes: control archive=1233 bytes. 1246 bytes, 21 lines control 719 bytes, 11 lines md5sums Package: xtb Version: 6.6.1-1 Architecture: s390x Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 4724 Depends: libblas3 | libblas.so.3, libc6 (>= 2.34), libgcc-s1 (>= 4.0), libgfortran5 (>= 10), libgomp1 (>= 9), liblapack3 | liblapack.so.3, libmctc-lib0 (>= 0.3.1) Section: science Priority: optional Homepage: https://github.com/grimme-lab/xtb Description: semiempirical extended tight-binding program package xtb program performs semiempirical quantummechanical calculations. The underlying effective Hamiltonian is derived from density functional tight binding (DFTB). This implementation of the xTB Hamiltonian is currently compatible with the zeroth, first and second level parametrisation for geometries, frequencies and non-covalent interactions (GFN) as well as with the ionisation potential and electron affinity (IPEA) parametrisation of the GFN1 Hamiltonian. The generalized born (GB) model with solvent accessable surface area (SASA) is also available available in this version. Ground state calculations for the simplified Tamm-Danceoff approximation (sTDA) with the vTB model are currently not implemented. drwxr-xr-x root/root 0 2023-08-07 14:55 ./ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/bin/ -rwxr-xr-x root/root 4617352 2023-08-07 14:55 ./usr/bin/xtb drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/doc/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/doc/xtb/ -rw-r--r-- root/root 492 2023-08-07 14:55 ./usr/share/doc/xtb/changelog.Debian.gz -rw-r--r-- root/root 22415 2023-08-07 14:55 ./usr/share/doc/xtb/copyright drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/man/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/man/man1/ -rw-r--r-- root/root 6285 2023-08-07 14:55 ./usr/share/man/man1/xtb.1.gz drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/modules/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/modules/modulefiles/ drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/modules/modulefiles/xtb/ -rw-r--r-- root/root 326 2023-08-07 14:55 ./usr/share/modules/modulefiles/xtb/6.6.1 drwxr-xr-x root/root 0 2023-08-07 14:55 ./usr/share/xtb/ -rw-r--r-- root/root 10664 2023-08-01 12:20 ./usr/share/xtb/.param_gfnff.xtb -rw-r--r-- root/root 39220 2023-08-01 12:20 ./usr/share/xtb/param_gfn0-xtb.txt -rw-r--r-- root/root 28007 2023-08-01 12:20 ./usr/share/xtb/param_gfn1-si-xtb.txt -rw-r--r-- root/root 27800 2023-08-01 12:20 ./usr/share/xtb/param_gfn1-xtb.txt -rw-r--r-- root/root 35849 2023-08-01 12:20 ./usr/share/xtb/param_gfn2-xtb.txt -rw-r--r-- root/root 27805 2023-08-01 12:20 ./usr/share/xtb/param_ipea-xtb.txt +------------------------------------------------------------------------------+ | Post Build | +------------------------------------------------------------------------------+ +------------------------------------------------------------------------------+ | Cleanup | +------------------------------------------------------------------------------+ Purging /<> Not removing build depends: as requested +------------------------------------------------------------------------------+ | Summary | +------------------------------------------------------------------------------+ Build Architecture: s390x Build Type: any Build-Space: 215132 Build-Time: 128 Distribution: mantic-proposed Host Architecture: s390x Install-Time: 24 Job: xtb_6.6.1-1.dsc Machine Architecture: s390x Package: xtb Package-Time: 153 Source-Version: 6.6.1-1 Space: 215132 Status: successful Version: 6.6.1-1 -------------------------------------------------------------------------------- Finished at 2023-08-07T23:17:22Z Build needed 00:02:33, 215132k disk space RUN: /usr/share/launchpad-buildd/bin/in-target scan-for-processes --backend=chroot --series=mantic --arch=s390x PACKAGEBUILD-26486612 Scanning for processes to kill in build PACKAGEBUILD-26486612