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

Roland Schulz roland at utk.edu
Fri Aug 1 00:56:59 CEST 2008


how did you compile Gromacs? You have to speficify --enable-mpi to
configure. How did you run it? Give the exact command line.


On Thu, Jul 31, 2008 at 4:40 PM, <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?
> Greetings
> Steffen
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