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radical-collaboration / extasy-grlsd

Repository to hold the input data and scripts for the ExTASY gromacs-lsdmap work
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no redo of MD if failed #8

Open euhruska opened 6 years ago

euhruska commented 6 years ago

At large scales, MD simulation can fail with a small probability (node failure,...). The script has currently no precaution against that, it just loses all these structures. It's low priority, but probably necessary.

vivek-bala commented 6 years ago

You can set resubmit_failed = True as an argument to the AppManager. This will automatically resubmit all failed tasks. But I recommend this after resolving #2