On Wed, 2014-04-30 at 08:56 -0700, zahra khatti wrote:
> Dear amberusers
>
> when I run ptraj on multi processors as below:
> mpirun -np 4 ptraj ....prmtop <trajin
> one processor is working.
> How can I run ptraj by mpirun?
> best regards.
Use the OpenMP-parallelized version of cpptraj from AmberTools 14,
instead. The MPI version of ptraj is not maintained anymore and I think
you'll get better performance using cpptraj from AmberTools 14 with
OpenMP enabled than you will with ptraj.MPI.
See Chapter 2 (p. 23) and section 28.2.6 of the Amber 14 manual for
information about installing and using the OpenMP version of cpptraj.
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Apr 30 2014 - 11:00:02 PDT
