[gmx-users] Running GROMACS in PBS

[Mark Abraham]

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. 

"Hello, Bill's Car Repairs"

"Hi, my car doesn't work. Do you know how to solve it?"

"Probably, but you'll have to tell me a bit more information than that."

Mark