[Debichem-devel] Bug#466808: mpqc: MPQC does not support multiprocessor support?

[Michael Banck]

fixed 466808 2.3.1-5
thanks

On Wed, Feb 20, 2008 at 09:18:44PM -0800, Jordan Mantha wrote:
> Package: mpqc
> Severity: normal
> 
> Reported by Egon Willighagen to Ubuntu:
> 
> $ 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?

There has was an mpqc-openmpi package from 2.3.1-5 on, however, this has
been dropped again in the current mpqc package in favor of just having
one MPI-enabled mpqc binary.  I might revisit this again until wheezy
and maybe have on mult-threaded and one MPI-enabled binary, but at least
for now the above MESSAGEGRP setting should work.


Michael