Hi Catherine,
I don't think so. Assuming you're using serial ptraj, it should be sufficient to call the ptraj executable, with arguments, directly in the submission script (e.g., PBS or LoadLeveler).
Cheers,
Ben
On 30/06/2012, at 10:28 PM, Catein Catherine wrote:
>
> Dear Amber users,
> Could you mind to let me know if we should call up ptraj with mpi like this in supercomputer facilites?
> mpirun --machinefile $LSB_DJOB_HOSTFILE -np $NP $AMBERHOME/exe/ptraj xxx.prmtop < in.ptraj > out.log &
> Should I use mpirun like sander.mpi does?
> Best regards,
> Catherine
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Received on Sat Jun 30 2012 - 23:00:02 PDT
