[gmx-users] checkpoint file

[Matthias Ernst]

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,