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:
http://www.gromacs.org/Documentation/FAQs
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.
-Justin
Bests,
Amin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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