Re: [AMBER] Error with MMPBSA

From: Kehinde Idowu <>
Date: Tue, 7 Dec 2021 16:59:54 +0000 (UTC)

 Dear all,My mmgbsa_output file is empty, however, this is the error message in mmgbsa.log file:--------------------------------------------------------------------------mpirun was unable to launch the specified application as it could not accessor execute an executable:
Executable: ./testNode: cnode0220
while attempting to start process rank 0.--------------------------------------------------------------------------4 total processes failed to start
This is also my file; 
Input file for running PB and GB in serial&general startframe=1,  endframe=9000, interval=50, keep_files=0,/&gbigb=5,saltcon=0.15,/#&pb#istrng=0.100,#/#&decomp#idecomp=1,#print_res="1243"#dec_verbose=2,csv_format=0,/
    On Tuesday, December 7, 2021, 06:50:56 AM CST, David A Case <> wrote:
 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.


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Received on Tue Dec 07 2021 - 09:30:02 PST
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