[gmx-users] Restarting a crashed MD run

David van der Spoel spoel at xray.bmc.uu.se
Tue May 1 20:44:37 CEST 2007

bmmothan at ucalgary.ca wrote:
> sorry to ask again, I hope this is my last question about this.
> since I know now that the restarted run I did started from 0 time. I
> killed the job and it wrote velocity for the last frame. So since i knew i
> have to contiune this run that I just killed, I used tpbconj and it wrote
> a new tpr file and it said it will restart it from the time I killed the
> job ( half the simulation). SO i think I am set now to continue the
> simulation this way.
> Thank u
If your simulation crashes without saving to the trr you'll have to 
restart from your last tpr again.

It would be more systematic to save velocities every once in a while, 
depending on how much time you can afford to lose.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

More information about the gromacs.org_gmx-users mailing list