MPQC does not support multiprocessor support?

Bug #79185 reported by Egon Willighagen
4
Affects Status Importance Assigned to Milestone
mpqc (Debian)
Fix Released
Unknown
mpqc (Ubuntu)
Fix Released
Undecided
Unassigned

Bug Description

Binary package hint: mpqc

$ export MESSAGEGRP='<MPIMessageGrp>:(n=2)'
$ mpqc water.inp
ClassDesc::load_class looking for "./classes"
ClassDesc::load_class("MPIMessageGrp"): load failed
Either "MPIMessageGrp" is an invalid class name or the code
for "MPIMessageGrp" was not linked into the executable.
Segmentation fault

Looking at the dependencies, MPI indeed does not seem to be used, which makes a 'Massively Parallel Quantum Chemistry' program rather featureless :(

It seems to apply to Debian testing/unstable too, though at least debian has (had) MPI support. What is the reason that MPI support is not available?

Egon

dpkg -l "*mpqc*"

Desired=Unknown/Install/Remove/Purge/Hold
| Status=Not/Installed/Config-files/Unpacked/Failed-config/Half-installed
|/ Err?=(none)/Hold/Reinst-required/X=both-problems (Status,Err: uppercase=bad)
||/ Name Version Description
+++-=======================================-=======================================-==============================================================================================
ii mpqc 2.3.1-1 The Massively Parallel Quantum Chemistry Program
ii mpqc-support 2.3.1-1 Support programs and tools for MPQC

Revision history for this message
Jouni Mettala (jouni-mettala) wrote :

Added also affects in debian based your comments. If you want to open new debian bug it would be great. Then we can sync debian and ubuntu bugs.

LaserJock (laserjock)
Changed in mpqc:
status: New → Unknown
Changed in mpqc:
status: Unknown → New
Revision history for this message
Michael Banck (mbanck) wrote :

Debian does not have MPI support either, I planned to do it, but never sat down.

I don't think MPQC is unusable btw, it can still be used sequentially (and is so by e.g. ghemical).

We really hope to have MPI support for lenny (and now that the gromacs maintainer joined debichem, who successfully packages gromacs for MPI, it should be doable).

But I think it is unlikely this will be done in time for hardy.

Revision history for this message
Daniel T Chen (crimsun) wrote :

Still the case in 8.10 alpha.

Changed in mpqc:
status: New → Confirmed
Revision history for this message
Daniel Leidert (dleidert-deactivatedaccount) wrote :

Fix released in 2.3.1-5.

Changed in mpqc (Ubuntu):
status: Confirmed → Fix Released
Changed in mpqc (Debian):
status: New → Fix Released
To post a comment you must log in.
This report contains Public information  
Everyone can see this information.

Other bug subscribers

Remote bug watches

Bug watches keep track of this bug in other bug trackers.