hi, On Saturday, 31. March 2007 22:10, Triguero, Luciano O wrote: > Hello Everyone, > > I have a small problem here and need your help. Let start telling that I > had spend some time trying to solve the problem with the recommendations I > found in the internet, however my problem persist. > > I am running gromacs in a cluster and want to use one single machine with 4 > nodes. When I submit mpimdrun directly to one of the node as (mpimdrun -np > 4 -s filename.tpr -N 4) the program runs without problems. However, when I > do the same command inside a script and sibmit it to the PBS system. I mean > (qsub -q long run.job), mpimdrun doesn't work. Is there anybody in the list > who has experienced a similar problem and know how to solve it. > > Thank in advance,
try to submit an interactive job. qsub -N gmx_test -l nodes=2:ppn=2 -I than try after submitting to start gromacs interactivly mpirun -np 4 mdrun -v (depends on your installation) > > Luciano > > > > Dr. Luciano Triguero College of Art and Science Department of Physics and > Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 > Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php Greetings, Florian -- ------------------------------------------------------------------------------- Florian Haberl Computer-Chemie-Centrum Universitaet Erlangen/ Nuernberg Naegelsbachstr 25 D-91052 Erlangen Telephone: +49(0) − 9131 − 85 26581 Mailto: florian.haberl AT chemie.uni-erlangen.de ------------------------------------------------------------------------------- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
