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Parallel job submit & Restart from checkpoint #36

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Ericwang6 opened this issue Nov 29, 2023 · 0 comments
Open

Parallel job submit & Restart from checkpoint #36

Ericwang6 opened this issue Nov 29, 2023 · 0 comments

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@Ericwang6
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Hi,

I am parametrizing a drug-like ligand with Poltype2 and it seems to take several days which exceeds the time limit on my cluster. I am wondering if there is a way to do some parallel computation on different nodes (i.e. submitting jobs to different nodes). Also, will poltype restore some checkpoint so that when I restarted the job it will continue to run from the point it stops previously.

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