[gmx-users] Running GROMACS in PBS

Mark Abraham Mark.Abraham at anu.edu.au
Sun Apr 1 04:31:42 CEST 2007

Triguero, Luciano O wrote:
> Hello Everyone,
> I have a small problem here and need your help. Let start telling that I had spend some time trying to solve the problem with the recommendations I found in the internet, however my problem persist.
> I am running gromacs in a cluster and want to use one single machine with 4 nodes. When I submit mpimdrun directly to one of the node as (mpimdrun -np 4 -s filename.tpr -N 4) the program runs without problems. However, when I do the same command inside a script and sibmit it to the PBS system. I mean (qsub -q long run.job), mpimdrun doesn't work. Is there anybody in the list who has experienced a similar problem and know how to solve it. 

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