[gmx-users] MPI gromacs usage
Mark.Abraham at anu.edu.au
Wed Jul 19 04:01:13 CEST 2006
Florian Haberl wrote:
> 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.
Yeah, definitely for "my" Altix 3700 BX2.
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