Re: Value for "firsttimestep" when restarting MD

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Tue May 05 2009 - 12:45:56 CDT

On Tuesday 05 May 2009 18:05:49 eprates_at_iqm.unicamp.br wrote:
> Bjoern,
>
> If the simulation of 10000 steps ended normally, you have 20 steps
> recorded in the dcd file (10000/500). You have to restart it setting 10000
> as firsttimestep.
> But if the simulation stopped due to an external reason, you have to check
> in the end of the output file if it wrote the current step in the dcd
> file. Otherwise, you have to use 9500 as firsttimestep.
>
> Bests,
> Erica
>

Thanks for the clarification.

I want to avoid broken files, so I run my simulations max 24h, if it crashes,
my script simple restarts the last simulation and continues if it terminated
successfully.

Kind regards
Bjoern


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