Re: [AMBER] Error with MMPBSA

From: David A Case <>
Date: Tue, 7 Dec 2021 07:50:35 -0500

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.


AMBER mailing list
Received on Tue Dec 07 2021 - 05:00:02 PST
Custom Search