Dear Amber users,?
I have been so far successful installing the MPI versions of some of the programs in the suite. However, I have checked in previous post that mpi4py is needed in order to compile MMPBSA.py.MPI. I have tried to install it with the miniconda downloaded with the installation program, which was straightforward. However, the run.cmake program is not able to find it and thus does not install MMPSA.py.MPI. I am not able to find any flag or option to let run.cmake know where mpi4py is. What am I doing wrong? Any hint?
Best
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Received on Tue Dec 01 2020 - 08:00:02 PST
