On Fri, Feb 05, 2021, Nisha Amarnath Jonniya wrote:
>CalcError: /apps/scratch/compile/amber18/bin/sander failed with prmtop
>com_nowat.prmtop!
>Error occured on rank 2.
>Exiting. All files have been retained.
Please look at the mdout files for the sander run that used
com_nowat.prmtop. Also, try a test run with the serial version of
MMPBSA.py, to see if that helps, or maybe gives better error messages.
...dac
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Received on Fri Feb 05 2021 - 06:00:04 PST
