[gmx-developers] Problem with qmmm and mpi combo (4.0.5)

Åke Sandgren ake.sandgren at hpc2n.umu.se
Fri Nov 20 19:14:56 CET 2009

On Fri, 2009-11-20 at 18:34 +0100, Christian Seifert wrote:
> Hi!
> I never managed to run GMX with MPI when using QMMM. I tried it with different 
> versions (also GMX 3). As Berk wrote, most of the time (in my case more than 
> 95%) the QM program has to calculate. I guess that running the MM part in QMMM 
> with multiple CPU will be even slower compared to MM part of QMMM on a single 
> CPU (because of communication overhead).
> So my decision was:
> I do not compile GMX_qmmm with mpi.

The thing is that i want to get the QM part to run with mpi (gamess-uk
to be specific) and then i need gromacs to do mpi too.

I'll experiment a bit with particle decomp instead.

Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se

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