[gmx-users] (no subject)

Carsten Kutzner ckutzne at gwdg.de
Mon Jun 21 14:07:50 CEST 2010


the -np flag is not necessary any more for grompp in Gromacs 4.0.
For mdrun, just use something like
mpirun -np 4 mdrun -s topol.tpr


On Jun 21, 2010, at 2:00 PM, Amin Arabbagheri wrote:

> Hi all,
> I've installed GROMACS 4.0.7 and MPI libraries using ubuntu synaptic package manager.
> I want to run a simulation in parallel on a multi processor, single PC, but to compile via grompp, it doesn't accept -np flag, and also , using -np in mdrun, it still runs as a single job.
> Thanks a lot for any instruction.
> Bests,
> Amin
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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