Hi Kehinde,
The problem is with your .pbs or .job file. I guess you are using CHPC
South Africa.
See if this works for you. Also, edit endframe=500 to quickly check, then
you choose whatever you want if it works.
Best regards
Monsurat.
On Tue, Dec 7, 2021 at 12:00 PM Kehinde Idowu <kidowu93.yahoo.com> wrote:
> 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 mmgbsa.in 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 <
> david.case.rutgers.edu> 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.
>
> ....dac
>
>
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Received on Wed Dec 08 2021 - 06:00:02 PST
