Hi everyone,
Im trying again to launch MMPBSA but this error apppears and I don't
know how correct them:
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...
calculating receptor contribution...
calculating ligand contribution...
Beginning PB calculations with
/opt/cesga/easybuild-cesga/software/MPI/intel/201
6.4.258/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/mai n.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/cal culation.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/cal culation.py", line 433, in
run
self.prmtop) + '\n\t'.join(error_list) + '\n')
CalcError:
/opt/cesga/easybuild-cesga/software/MPI/intel/2016.4.258/impi/5.1.3.2
23/amber/16-at-17-patchlevel-10-15-cuda/bin/sander
failed with prmtop smp-198ptn
-dry.prmtop!
The problem is the dry.prmtop files but I don't know what I have modify...
Any suggest?
Thanks in advance,
Myriam
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Received on Tue May 12 2020 - 09:30:02 PDT
