[gmx-users] Re : Gromacs 4.0 parallelization

Mark Abraham Mark.Abraham at anu.edu.au
Sun Nov 8 01:17:47 CET 2009

Itamar Kass wrote:
> Hi,
> I think it is more important how you compiled you gromacs. Had you used 
> --enable-mpi?

Indeed, that is also very important.

> Itamar
> On Sun, Nov 8, 2009 at 2:08 AM, milad ekramnia <m.ekramnia at ph.iut.ac.ir 
> <mailto:m.ekramnia at ph.iut.ac.ir>> wrote:
>     Hi Mark
>     my mdrun command line  is :
>     mpirun -n 4 mdrun_mpi -v -s topol.tpr

That's great, but I no longer remember the context of your question. 
Please reply to the previous email and leave the content.

If you are using GROMACS 3.x then you may need to give a -np flag to 
grompp and mdrun_mpi also.


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