I would be grateful if someone could point out the cause for this error
message I receive when I attempt to obtain quasiharmonic entropy using
MMPBSA.py.MPI. The PB, GB, and nmode entropy calculations all appear to
work correctly when I performed them earlier.
#### MMPBSA.py.MPY infile ######
&general
startframe=1, endframe=180, interval=1,
entropy=1,
/
&gb
saltcon=0.1
/
&pb
istrng=0.100
/
#### MMPBSA.py.MPI outfile ######
Running MMPBSA.MPI on 16 processors
Reading command-line arguments and input files...
Loading and checking parameter files for compatibility...
mmpbsa_py_energy found! Using
/software/amber-12-el6-x86_64/bin/mmpbsa_py_energy
cpptraj found! Using /software/amber-12-el6-x86_64/bin/cpptraj
ptraj found! Using /software/amber-12-el6-x86_64/bin/ptraj
Preparing trajectories for simulation...
180 frames were processed by cpptraj for use in calculation.
Beginning GB calculations with
/software/amber-12-el6-x86_64/bin/mmpbsa_py_energy
calculating complex contribution...
Beginning PB calculations with
/software/amber-12-el6-x86_64/bin/mmpbsa_py_energy
calculating complex contribution...
Beginning quasi-harmonic calculation...
ERROR in tokenize(): wrong syntax
CalcError: /software/amber-12-el6-x86_64/bin/ptraj failed with prmtop
noMG_si_amber.prmtop!
Error occured on rank 0.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)
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Received on Tue Apr 22 2014 - 16:30:07 PDT
