[gmx-developers] Problem with qmmm and mpi combo (4.0.5)
ake.sandgren at hpc2n.umu.se
Fri Nov 20 17:11:41 CET 2009
On Fri, 2009-11-20 at 16:47 +0100, Berk Hess wrote:
> My guess is that qmmm has never been tested with domain decomposition
> and does not work with it.
> Try particle decomposition: mdrun -pd
> Note that in most cases running the mm part in parallel does not improve
> performance significantly, since qm usually takes more than 90% of the
> run time.
Ok, will try. I'm just a sysadmin trying to get this to work for a user.
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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