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 <[EMAIL PROTECTED]> wrote:
[EMAIL PROTECTED] 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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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Viswanadham Sridhara,
Research Assistant,
Old Dominion University,
Norfolk, Va-23529.
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