VMD-L Mailing List

From: Sefcikova, Jana (j.sefcikova_at_northeastern.edu)
Date: Tue Apr 30 2024 - 16:05:52 CDT

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