Dear Amber users,
I am trying to run MMPBSA calculations but I am facing a problem related to
python. When running MMPBSA.py or MMPBSA.py.MPI, I get the following error:
Traceback (most recent call last):
File "/home/vitor/amber16/bin/MMPBSA.py", line 48, in <module>
(amberhome, amberhome))
ImportError: Could not import Amber Python modules. Please make sure you
have sourced /home/vitor/amber16/amber.sh (if you are using
sh/ksh/bash/zsh) or /home/vitor/amber16/amber.csh (if you are using
csh/tcsh)
I already have sourced /home/vitor/amber16/amber.sh in .bashrc file and I
keep getting this error.
Typing echo $PYTHONPATH, I get:
/home/vitor/amber16/lib/python2.7/site-packages
I tried to configure AMBER again, but I have the same issue. The make test
command returns the following error:
Probably your Amber Python environment was not set up correctly.
Error: Could not import Amber Python modules!
Probably your Amber Python environment was not set up correctly.
We recommend adding the line:
test -f /home/vitor/amber16/amber.sh && source
/home/vitor/amber16/amber.sh (sh/bash/zsh)
or
test -f /home/vitor/amber16/amber.csh && source
/home/vitor/amber16/amber.csh (csh/tcsh)
to your login shell resource file (e.g., ~/.bashrc or ~/.cshrc).
Makefile:8: recipe for target 'test' failed
make[1]: *** [test] Error 1
make[1]: Leaving directory '/home/vitor/amber16/AmberTools/test'
Makefile:61: recipe for target 'test.serial' failed
make: *** [test.serial] Error 2
I tried using test -f /home/vitor/amber16/amber.sh && source
/home/vitor/amber16/amber.sh and no success.
When I run ¨python /home/vitor/amber16/bin/MMPBSA.py¨, the command seems to
work, but I am unable to use the parallel version.
Everything else is working fine in both serial and parallel versions
(sander, cpptraj etc).
Could anyone help me, please?
Thank you in advance,
Vitor.
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Received on Thu Feb 04 2021 - 11:30:02 PST
