Hello,
MMGBSA from AmberTools 22 does not produce decomposition output, even
though the main results along with the csv file are produced. The main
results look correct. All files from the computation have been retained.
The errors are reported as follows:
File
"/net/software/testing/software/Amber/22.0-intel-2021b-AmberTools-21.2/bin/MMPBSA.py.MPI",
line 109, in <module>
app.write_final_outputs()
File
"/net/software/testing/software/Amber/22.0-intel-2021b-AmberTools-21.2/lib/python3.9/site-packages/MMPBSA_mods/main.py",
line 644, in write_final_outputs
write_decomp_binding_output(self.FILES, self.INPUT, self.mpi_size,
File
"/net/software/testing/software/Amber/22.0-intel-2021b-AmberTools-21.2/lib/python3.9/site-packages/MMPBSA_mods/output_file.py",
line 673, in write_decomp_binding_output
gb_bind.parse_all()
File
"/net/software/testing/software/Amber/22.0-intel-2021b-AmberTools-21.2/lib/python3.9/site-packages/MMPBSA_mods/amber_outputs.py",
line 2112, in _parse_all_csv
self._parse_all_begin()
File
"/net/software/testing/software/Amber/22.0-intel-2021b-AmberTools-21.2/lib/python3.9/site-packages/MMPBSA_mods/amber_outputs.py",
line 1956, in _parse_all_begin
raise DecompError('Mismatch in number of decomp terms!')
DecompError: Mismatch in number of decomp terms!
Error occurred on rank 0.
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. files.
I am attaching the resultant decomposition output.
Would be grateful for any help.
Best regards,
Adam Jarmula
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Received on Wed Jan 11 2023 - 12:30:03 PST
