[AMBER] MMPBSA.py.MPI installation problem in Amber20

From: Liao <liaojunzhuo.aliyun.com>
Date: Tue, 29 Sep 2020 02:22:19 -0500

Dear Amber fellows,

I’ve just tried to install Amber20, everything seems to be OK, but MMPBSA.py.MPI is not there. All the other MPIs as far as I noticed are installed.

I tried to just copy and paste over MMPBSA.py.MPI from Amber19, and changed the interpreter line on top so that it is being read by the amber.python from 20. But then another problem arises, that it says “Could not import mpi4py package!”

From a 2016 thread, I tried amber.python -c “import mpi4py”, and it doesn’t give any error message (just blank and next line), so that seems to be fine.

So why has MMPBSA.py.MPI failed to install for me, and is this file from Amber 19 compatible and the same with 20?

Many thanks.

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Received on Tue Sep 29 2020 - 00:30:02 PDT
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