[AMBER] erro free energy calculation

From: Renato Araujo <renatoacufpa.gmail.com>
Date: Mon, 1 Feb 2021 08:56:21 -0300

dear users of Amber
I am trying to perform a free energy calculation as follows:
 startframe=20000, endframe=25000, interval=1,
 verbose=2, keep_files=2, debug_printlevel=2,
  igb=2, saltcon=0.000
  istrng=0.100, radiopt=1, inp=1,
 idecomp=2, dec_verbose=1, csv_format=0, print_res="1-940"

However I receive the following message, can someone help me?

Loading and checking parameter files for compatibility...
sander found! Using /usr/local/chem/amber18/bin/sander
cpptraj found! Using /usr/local/chem/amber18/bin/cpptraj
Preparing trajectories for simulation...
5001 frames were processed by cpptraj for use in calculation.

Running calculations on normal system...

Beginning GB calculations with /usr/local/chem/amber18/bin/sander
  calculating complex contribution...
  calculating receptor contribution...
  File "/usr/local/chem/amber18/bin/MMPBSA.py.MPI", line 100, in <module>
line 218, in run_mmpbsa
    self.calc_list.run(rank, self.stdout)
line 82, in run
    calc.run(rank, stdout=stdout, stderr=stderr)
line 433, in run
    self.prmtop) + '\n\t'.join(error_list) + '\n')
CalcError: /usr/local/chem/amber18/bin/sander failed with prmtop

Error occured on rank 5.
Exiting. All files have been retained.
MPI_ABORT was invoked on rank 5 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
Prof Dr Renato Costa
Instituto Federal do ParĂ¡ - IFPA
Grupo de Modelagem Molecular - UFPA
Tel.+55  91 985484622
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Received on Mon Feb 01 2021 - 04:00:02 PST
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