[gmx-users] mdrun in parallel
leafyoung at yahoo.com
Fri Nov 21 14:00:26 CET 2008
grompp -np 16
On 11/21/08 7:06 PM, Alessandro.Maiorana at roma2.infn.it wrote:
> Hi All,
> I'd need an help to run GROMACS 3.3.3 in parallel. I'm running mdrun in
> parallel using the command:
> mpirun -machinefile /storage1/home/rgr/machines_16 -np 16
> /storage2/rgr/software/gromacs/bin/mdrun_d -s min0.tpr -g min0.log -e
> min0.edr -o min0.trr -x min0.xtc -c min0.gro
> but the following error appear:
> Program mdrun_d, VERSION 3.3.3
> Source code file: init.c, line: 69
> Fatal error:
> run input file min0.tpr was made for 1 nodes,
> while mdrun_d expected it to be for 16 nodes.
> Many thanks and regard
> gmx-users mailing list gmx-users at gromacs.org
> 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-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
More information about the gromacs.org_gmx-users