[gmx-users] g_tune_pme restart
roland at utk.edu
Fri Aug 24 20:22:42 CEST 2012
On Fri, Aug 24, 2012 at 12:23 PM, Albert <mailmd2011 at gmail.com> wrote:
> 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.
> thank you very much
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