[gmx-users] Restarting a crashed MD run

[Viswanadham Sridhara]

Is it not better to save energies also once in a while along with the
velocities to make sure the restart of a crashed simulation is
correct.

On 5/1/07, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> 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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-- 
Viswanadham Sridhara,
Research Assistant,
Old Dominion University,
Norfolk, Va-23529.