Am 13.08.2012 21:42, schrieb Juliette N.:
Thank you. I am using
mpirun -np 8 mdrun_mpi -deffnm md -s -o -c -g -e -x -cpi md_prev.cpt
I see a "md_prev.cpt". If I presume correctly that this is for the
continuation of the crashed run: Why and did you read what I wrote?
but I dont get any output and the issued command terminates in the terminal.
Do I have to remove the -o -c -g -e -x flags from the command line?
Appreciate your help,
On 13 August 2012 15:28, Matthias Ernst <matthias.ern...@student.kit.edu> wrote:
Long story short: backup everything (since it's a backup, and hopefully you
won't need it), then use the [whatever].cpt file. You don't want to do work
twice, do you? If you use the [whatever]_prev.cpi file, you will calculate
some frames *again* that are already there.
If you use an up-to-date version of Gromacs (4.5.5 is the most recent one),
then the files will be continued and not overwritten. This is stated on the
page you already found (hint: "remaining output will be appended to the
existing files (energy, trajectory, log, etc).")
Good luck,
Matthias
Am 13.08.2012 21:07, schrieb Juliette N.:
Hello all,
I am going to restart my crashed simulations, but I am not sure which
of *_prev.cpt or *.cpt to use as they contain different written
frames.
*_prev.cpt >>>> Last frame -1 time 7462.900
*.cpt >>>> Last frame -1 time 7468.965
Also on the gmx site it is stated that :
Before doing anything, back up your files! Then use
mdrun -s topol.tpr -cpi state.cpt
What files do I need to back up? the edr. trr .. files that were
written before crash? Is the new run going to overwrite the old files?
Thanks,
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