VMD-L Mailing List
From: Sefcikova, Jana (j.sefcikova_at_northeastern.edu)
Date: Tue Apr 30 2024 - 16:05:52 CDT
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Hi Giacomo,
I appreciate your prompt response.
> Then the next job will use binCoordinates, binVelocities and extendedSystem to load the output file of that previous job, while using a distinct outputName, and so on.
How do I submit “the next job”?
Thanks,
Jana
Giacomo
On Tue, Apr 30, 2024 at 2:49 PM Sefcikova, Jana <j.sefcikova_at_northeastern.edu<mailto:j.sefcikova_at_northeastern.edu>> wrote:
Hi,
Is it possible to restart calculations (either in Minimization or MD simulation step of QwikMD) from the last step? If so, HOW?
I am running QwikMD on a university computer cluster with assigned/limited time and processors allocation. The cluster administrators assigned to my account 24 hours and 28 processors, which is not enough to finish either 500000-steps minimization or 500000-steps MD simulation. After 24 hours, my jobs are terminated including VMD.
Thanks,
Jana
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