Hi Dr. Case,
Thank you for the suggestion! It works for me as well.
Best wishes,
Haoxi
> On Jan 8, 2021, at 10:10 AM, David A Case <david.case.rutgers.edu> wrote:
>
> [External Email]
>
> 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 - 14:30:02 PST
