[gmx-users] MPI gromacs usage

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Tue Jul 18 17:15:26 CEST 2006


On Tuesday 18 July 2006 16:20, Diane Fournier wrote:
> Hi gromacs users
> I've already used gromacs single-processor version and I want to use the
> parallel version of gromacs on a SGI Altix 2700 with 32 processors. I'm
> wondering how to proceed, because this does not seem to be explained
> properly anywhere. Do I have to give special instructions in grompp to
> split the simulation on several processors, or can I use the same .tpr file
> I'm using with the single-processor version of mdrun ?

One remark for sgi systems:

To get best performance of the shared memory system use mpi mpt (it s sgi 
mpich version) to compile and run it.


 Florian Haberl                        
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Mailto: florian.haberl AT chemie.uni-erlangen.de

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