OpenMM python run on MPI?

[Ivan Ivanov]

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

[Peter Eastman]

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.

[Ivan Ivanov]

Many, many thanks for your answer, Peter!