[gmx-users] Restarting a crashed MD run

[David van der Spoel]

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.
________________________________________________________________________
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
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