[gmx-users] g_tune_pme restart

Albert mailmd2011 at gmail.com
Fri Aug 24 18:23:35 CEST 2012


   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

thank you very much


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