On Tue, Mar 22, 2022, David Poole wrote:
>
>Traceback (most recent call last):
>> File "/scistor/gt/dpo206/software/amber20/bin/MMPBSA.py.MPI", line 55,
>> in <module>
>> raise MMPBSA_Error('Could not import mpi4py package! Use serial
>> version '
>> MMPBSA_mods.exceptions.MMPBSA_Error: Could not import mpi4py package! Use
>> serial version or install mpi4py.
>> Traceback (most recent call last):
>> File "/scistor/gt/dpo206/software/amber20/bin/MMPBSA.py.MPI", line 53,
>> in <module>
>> from mpi4py import MPI
>> ModuleNotFoundError: No module named 'mpi4py'
Can you double-check your PYTHONPATH, and report what it is pointing to?
I'm concerned that there may be some crosstalk between your "current (conda)
environment" and what you call the "amber environment".
You can try by hand to execute the imports at the top of
$AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA.py. Basically, at line 53, it
is just doing "from mpi4py import MPI". Try this with amber.python under
circumstances where you know that the PYTHONPATH is the amber one. The
error message might be helpful.
....regards...dac
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Received on Sat Apr 02 2022 - 07:00:02 PDT
