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Good day.
Can anyone provide an example, there pyhton scripts run on multiple processor using MPI?

I do not know why, but HelloArgon.cpp example, then running on 100 processors with MPIRUN, does not work correctly. It runs a copy of HelloArgon.exe on each processor not parallel. Every copy count task from the beginning

OpenMM doesn't use MPI internally. If you launch it through MPI, you're simply running a separate copy of your program on every processor.

You can write your own MPI code to do parallelization at a higher level. For an example of this, see https://github.com/kyleabeauchamp/repex. It's an implementation of replica exchange that uses MPI for communication between replicas.

Many, many thanks for your answer, Peter!