On Thu, Nov 29, 2012 at 8:18 AM, Fabian Glaser <fglaser.technion.ac.il>wrote:
> Thanks Jason, much more clear now...
>
> So the following command is fine?
>
> mpirun -np 12 -hostfile $PBS_NODEFILE pmemd.MPI -O .... etc.
>
The -np 12 is redundant if you are using $PBS_NODEFILE. In fact, if you
omit the "-np 12", then you can simply change the line
#PBS -l select=1:ppn=12
line when you want to change the number of processors used (instead of also
having to change the mpirun command as well).
Good luck,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Nov 29 2012 - 06:00:02 PST
