On Tue, Feb 08, 2022, Jason Swails wrote:
>>
>> Volunteers, especially those who use mmpbsa.py are solicited here. Adrian:
>> is there anyone at your end who could look at this (and other problems with
>> mmpbsa.py? Do we have a test case for MMPBSA.py.MPI?
>>
>Yes, MMPBSA.py.MPI is built and tested as part of our automated test
>suite. I've also verified that mpi4py imports just fine under
>`amber.python` from the expected source following the build recipe used by
>the automated test suite.
Thanks to Jason for correcting the mistakes I made in my earlier replies.
In our tests on many variants of Linux (see
https://ambermd.org/InstSingularity.php) these things work. Of course,
there are all kinds of idiosyncracies on people's individual machines, so
please feel free to report problems here.
....dac
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Received on Wed Feb 09 2022 - 06:00:03 PST
