Dear Amber User and Developer.
I'm trying to calculate Free Energy using MMPBSA.py.MPI
this is my mmpbsa input:
===
Input file for running MMPBSA
&general
startframe=1, endframe=25000, keep_files=0, interval=1000,
verbose=2, netcdf=1, entropy=1, use_sander=0
/
&gb
igb=5, saltcon=0.100
/
&pb
istrng=0.1, exdi=80, indi=2.0,
inp=1, cavity_surften=0.0378, cavity_offset=-0.5692,
fillratio=4, scale=2.0,
linit=1000, prbrad=1.4, radiopt=0,
/
===
After running a while, there is an error like this:
===
File "/home/coto/software/amber20_src/bin/MMPBSA.py.MPI", line 100, in
<module>
app.run_mmpbsa()
File
"/home/coto/software/amber20_src/lib/python3.8/site-packages/MMPBSA_mods/main.py",
line 218, in run_mmpbsa
self.calc_list.run(rank, self.stdout)
File
"/home/coto/software/amber20_src/lib/python3.8/site-packages/MMPBSA_mods/calculation.py",
line 82, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File
"/home/coto/software/amber20_src/lib/python3.8/site-packages/MMPBSA_mods/calculation.py",
line 375, in run
Calculation.run(self, rank, stdout=self.output)
File
"/home/coto/software/amber20_src/lib/python3.8/site-packages/MMPBSA_mods/calculation.py",
line 156, in run
raise CalcError('%s failed with prmtop %s!' % (self.program,
CalcError: /home/coto/software/amber20_src/bin/cpptraj failed with prmtop
complex.top!
Error occured on rank 7.
===
has anyone experienced this? and what is the solution?
Thank you
Setyanto Tri W
-------
Biophysics Division,
Department of Physics - IPB University
Gedung Fisika Wing-S Lt.2 Jl. Meranti
Kampus IPB Darmaga
Bogor - 16680
Indonesia
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Received on Sat Dec 12 2020 - 19:30:02 PST
