[gmx-users] (no subject)

Justin A. Lemkul jalemkul at vt.edu
Mon Jun 21 14:05:15 CEST 2010

Amin Arabbagheri wrote:
> Hi all,
> I've installed GROMACS 4.0.7 and MPI libraries using ubuntu synaptic 
> package manager.
> I want to run a simulation in parallel on a multi processor, single PC, 
> but to compile via grompp, it doesn't accept -np flag, and also , using 
> -np in mdrun, it still runs as a single job.
> Thanks a lot for any instruction.

Regarding grompp:


As for mdrun, please provide your actual command line.  The mdrun -np flag is 
nonfunctional, instead the number of nodes are taken from, i.e. mpirun -np from 
which mdrun is launched.


> Bests,
> Amin


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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