On Mon, Jan 04, 2021, Li,Haoxi wrote:
>
> Hope you had a great holiday! I recently built the MPI version of Amber20,
> but I did not find MMPBSA.py.MPI under the amber20 bin folder as well. I
> checked the cmake.log file and there was no error for mpi4py.
We can confirm the problem. Try the following (untested, but stands
a chance of working):
cd $AMBERHOME/bin
cp MMPBSA.py MMPBSA.py.MPI
My cursory reading of the code indicates that it just decides to run
in parallel or not based on the name of the executable. And it looks like
CMake just failed to carry out the copy command.
Let us know if this helps. I'm cc-ing to Jason, in case he has better
ideas.
....dac
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Received on Fri Jan 08 2021 - 07:30:02 PST
