Hello, Amber community,
I've been trying to use MMPBSA.py.MPI for my 10-lac
frame system. In order to do that, I installed mpi4py, modified the route
via which it can load the mpi4py module in MMPBSA.py.MPI file, and
recompiled Amber22. However, after a few of hours of operation, I
encountered the error listed below, with some temporary files being
generated.
Running calculations on normal system...
Beginning GB calculations with /home/srabanicy/amber22/bin/mmpbsa_py_energy
calculating complex contribution...
calculating receptor contribution...
File "/home/srabanicy/amber22/bin/MMPBSA.py.MPI", line 100, in <module>
app.run_mmpbsa()
File
"/home/srabanicy/amber22/lib/python3.10/site-packages/MMPBSA_mods/main.py",
line 218, in run_mmpbsa
self.calc_list.run(rank, self.stdout)
File
"/home/srabanicy/amber22/lib/python3.10/site-packages/MMPBSA_mods/calculation.py",
line 82, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File
"/home/srabanicy/amber22/lib/python3.10/site-packages/MMPBSA_mods/calculation.py",
line 428, in run
error_list = [s.strip() for s in out.split('\n')
TypeError: a bytes-like object is required, not 'str'
Error occurred on rank 39.
Fatal Error!
All files have been retained for your error investigation:
You should begin by examining the output files of the first failed
calculation.
Consult the "Temporary Files" subsection of the MMPBSA.py chapter in the
manual for file naming conventions.
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Received on Mon Jan 01 2024 - 22:30:02 PST
