Amin, the -np flag is not necessary any more for grompp in Gromacs 4.0. For mdrun, just use something like mpirun -np 4 mdrun -s topol.tpr
Carsten On Jun 21, 2010, at 2:00 PM, 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. > > Bests, > Amin > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- Dr. Carsten Kutzner Max Planck Institute for Biophysical Chemistry Theoretical and Computational Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel. +49-551-2012313, Fax: +49-551-2012302 http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
