[AMBER] About having an auto-restart keyword for the amber/orca interface.

From: Zhiyi Wu <zhiyi.wu.msdtc.ox.ac.uk>
Date: Wed, 13 May 2020 21:41:11 +0000

Dear Amber Devs,
When running a large batch of ORCA jobs (>1 million), ORCA could randomly hang, as is described in this thread https://orcaforum.kofo.mpg.de/viewtopic.php?f=9&t=5458.
When running QM/MM calculations, amber would need to call ORCA many times and the chance that ORCA will eventually hang is very high.
However, killing the ORCA job and rerun with the same inputs on the same machine reveals that this is a stochastic problem.

So I was thinking if it is possible to add an auto-restart keyword (e.g. 5 minutes). If the ORCA job runs for more than 5 minutes, amber would assume that the ORCA is hanging and kill the orca job. Amber would then restart the same job so that the run continuous, which would avoid amber being stuck at one timestep due to ORCA hanging.
Kind regards,
Zhiyi Wu
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Received on Wed May 13 2020 - 15:00:02 PDT
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