[gmx-users] Problems with parallelisation of GROMACS on a Mac Pro (OS X)

Carsten Kutzner ckutzne at gwdg.de
Fri Aug 1 08:45:49 CEST 2008

swolf at bph.rub.de wrote:
> Hi all,
> I'm having trouble with the compilation of GROMACS on a Mac Pro (OS X).
> It's a  machine with two Quad-Core Intel Xeon, so 8 nodes in all. As
> compiler I used the programs delivered with the Xcode tools 3.0 and for
> parallelisation the LAM/MPI package delivered with the Xcode tools. The
> problem now is: If I try to start a job on the 8 nodes, the program is
> started 8 times (one time each node) instead of one time and distributed
> on 8 nodes. The result is the same for GROMACS 3.3.1, 3.3.3 and the recent
> CVS. Does anybody have a suggestion? Is the problem more related to LAM
> then to GROMACS?
Hi Steffen,

did you configure with --enable-mpi?
Can you give the command line with that you started the parallel run and
the command line with that you made the tpr?


> Greetings
> Steffen
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics Department
Am Fassberg 11
37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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