Hello!
I am trying to run a minimization on a protein using sander on a Compute Canada cluster (beluga to be specific). I have attached my two minimization input files (one for water & ions restrained [HC1_minwat.in] and one for the entire protein [HC1_minall.in] and my submission script (submit_min.sh). When running this minimization, I get the following error: “Starting MD Minimization at: Fri Dec 18 13:26:34 EST 2020
slurmstepd: error: *** JOB 14510696 ON blg5805 CANCELLED AT 2020-12-18T18:56:06 DUE TO TIME LIMIT ***”. I have tried changing various parameters in all my files based on previous email forums and the Amber 2020 manual to no avail. If anyone has any ideas or suggestions, I would greatly appreciate it.
Thank you,
Aanshi Gandhi (she/her)
M.ASc Candidate, Garton Lab
Email<mailto:aanshi.gandhi.mail.utoronto.ca> | LinkedIn<
https://www.linkedin.com/in/aanshigandhi/>
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Received on Fri Dec 18 2020 - 13:00:02 PST
