[AMBER] Error in Quasi-Harmonic Entropy

From: Setyanto Md <stwahyudi.md.gmail.com>
Date: Sun, 13 Dec 2020 10:09:05 +0700

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
   startframe=1, endframe=25000, keep_files=0, interval=1000,
   verbose=2, netcdf=1, entropy=1, use_sander=0
   igb=5, saltcon=0.100
   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
line 218, in run_mmpbsa
    self.calc_list.run(rank, self.stdout)
line 82, in run
    calc.run(rank, stdout=stdout, stderr=stderr)
line 375, in run
    Calculation.run(self, rank, stdout=self.output)
line 156, in run
    raise CalcError('%s failed with prmtop %s!' % (self.program,
CalcError: /home/coto/software/amber20_src/bin/cpptraj failed with prmtop
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
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Received on Sat Dec 12 2020 - 19:30:02 PST
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