Dear David
Thanks for the suggestion.
Since I could run "mpirun -np 12 MMPBSA.py" in parallel, I believe copying
MMPBSA.py to MMPBSA.py.MPI will work.
On Fri, 8 Jan 2021 at 20:48, David A Case <david.case.rutgers.edu> wrote:
> 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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>
--
Best Regards
Elvis
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Received on Fri Jan 08 2021 - 08:00:03 PST
