Hi everyone,
I have a problem with the mmpbsa decomposition calculations. This
error appears:
Running calculations on normal system...
Beginning GB calculations with
/opt/cesga/easybuild-cesga/software/MPI/intel/2016.4.258/impi/5.1.3.223/amber/16-at-17-patchlevel-10-15-cuda/bin/sander
calculating complex contribution...
File
"/opt/cesga/easybuild-cesga/software/MPI/intel/2016.4.258/impi/5.1.3.223/amber/16-at-17-patchlevel-10-15-cuda/bin/MMPBSA.py", line 100, in
<module>
app.run_mmpbsa()
File
"/opt/cesga/easybuild-cesga/software/MPI/intel/2016.4.258/impi/5.1.3.223/amber/16-at-17-patchlevel-10-15-cuda/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 218, in
run_mmpbsa
self.calc_list.run(rank, self.stdout)
File
"/opt/cesga/easybuild-cesga/software/MPI/intel/2016.4.258/impi/5.1.3.223/amber/16-at-17-patchlevel-10-15-cuda/lib/python2.7/site-packages/MMPBSA_mods/calculation.py", line 82, in
run
calc.run(rank, stdout=stdout, stderr=stderr)
File
"/opt/cesga/easybuild-cesga/software/MPI/intel/2016.4.258/impi/5.1.3.223/amber/16-at-17-patchlevel-10-15-cuda/lib/python2.7/site-packages/MMPBSA_mods/calculation.py", line 157, in
run
self.prmtop))
CalcError:
/opt/cesga/easybuild-cesga/software/MPI/intel/2016.4.258/impi/5.1.3.223/amber/16-at-17-patchlevel-10-15-cuda/bin/sander failed with prmtop
smp-199mdk-dry.prmtop!
This is my script:
Input file for running PB and GB
&general
startframe=1, endframe=5000, interval=10,verbose=2, keep_files=0,
/
&gb
igb=5, saltcon=0.150,
/
&decomp
idecomp=3, dec_verbose=1,csv_format=0,
print_res="1-137",
Any idea?
Thanks in advance!
Myriam
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Received on Fri Jul 17 2020 - 05:00:03 PDT
