On Fri, Aug 24, 2012 at 12:23 PM, Albert <mailmd2...@gmail.com> wrote: > Dear: > > I use g_tune_pme for MD production but it clashed before the job > finished since it is over cluster walltime limitation. I get the > following information from perf.out: > > mpirun -np 144 mdrun -npme -1 -s tuned.tpr -v -o md.trr -c md.gro -e > md.edr -g md.log > > I am just wondering, is it correct using the following command to append > the jobs? > > mpirun -np 144 mdrun -npme -1 -s tuned.tpr -v -f md.trr -e md.edr -g > md.log -o md.trr -cpi -append
mdrun doesn't have "-f" as option. It has to be "-o". Otherwise it seems OK. Roland > > thank you very much > > best > Albert > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Only plain text messages are allowed! > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists > > > > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
