[gmx-users] mpi run

Carsten Kutzner ckutzne at gwdg.de
Thu Jul 8 10:04:16 CEST 2010

Hi Mahmoud,

for anyone to be able to help you, you need to provide
a lot more information, at least:
- which mpi library are you using?
- how did you compile and/or install Gromacs?
- what commands do you use to run mdrun and what was
the output of it?


On Jul 8, 2010, at 9:41 AM, nanogroup wrote:

> Dear GMX Users,
> I have a PC with 4 CPU, but the Gromacs only use one CPU.
> the command of mpiru works on linux; however, the command of mdrun_mpi does not work.
> Would you please help me how to set up the mdrun_mpi in Gromacs 4.0.4
> Many thanks,
> Mahmoud
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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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