[AMBER] Python related problem running MMPBSA.py.MPI

From: Casalini Tommaso <tommaso.casalini.chem.ethz.ch>
Date: Wed, 10 Jun 2020 14:36:18 +0000

Dear Amber users and developers,

I am trying to run a MMPBSA.py.MPI calculation.

I am using the last AmberTools version and I have employed python 3.6.0 version when I installed it (in other words, I have used the flag --with-python=path_to_my_python3.6).

I am also 100% sure that my input files, as well as prmtop and trajectory files, are correct.

Anyway, I obtain the following error:

File "/cluster/scratch/catommas/amber20_src/bin/MMPBSA.py.MPI", line 100, in <module>
  File "/cluster/scratch/catommas/amber20_src/lib/python3.6/site-packages/MMPBSA_mods/main.py", line 218, in run_mmpbsa
    self.calc_list.run(rank, self.stdout)
  File "/cluster/scratch/catommas/amber20_src/lib/python3.6/site-packages/MMPBSA_mods/calculation.py", line 82, in run
  File "/cluster/scratch/catommas/amber20_src/lib/python3.6/site-packages/MMPBSA_mods/calculation.py", line 428, in run
TypeError: a bytes-like object is required, not 'str'
Error occured on rank 23.
Exiting. All files have been retained.

I believe that it is something related to the conversion from python 2.x to python 3.x. I have used the 2to3 utility, but it seems that it did not work or I did not use it properly.
I would like to ask you some suggestions to solve this issue.
I thank you in advance for your support!
Best wishes,

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Received on Wed Jun 10 2020 - 08:00:03 PDT
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