Hi Kehinde,
Have you tried it with the normal single processor MMPBSA code?
One of my PBSA jobs failed when I used the MMPBSA.py.MPI code as the memory ran out and the job terminated without giving me the output.. I later increased memory usage to 8gigs and the MPI job ran fine.
Please post your slurm.out file and maybe what is exactly printed as the error?
Thanks!
From: David A Case<mailto:david.case.rutgers.edu>
Sent: 07 December 2021 07:51
To: AMBER Mailing List<mailto:amber.ambermd.org>
Subject: Re: [AMBER] Error with MMPBSA
On Tue, Dec 07, 2021, Kehinde Idowu wrote:
>Hi guys, Please, I need your assistance. I was trying to calculate binding
>energy between two receptors using MMPBSA script on Amber 14, however, I
>keep getting this error message bellow in my mmpbsa.log file. Kindly advise
>on this.Thanks.
>Primary job terminated normally, but 1 process returneda non-zero exit code.
This message doesn't say anything except that the job failed. Look at the
output files for indications of what might have gone wrong. If that doesn't
help, try a (shorter?) run using the non-parallel script: that might help
identify what the problem is. This looks like it might be an MPI problem.
....dac
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Received on Tue Dec 07 2021 - 08:00:02 PST
