Parallelization of running LAMMPS from Python

LAMMPS LAMMPS General Discussion
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Hi All,
I have a python script in which, a “for” loop runs LAMMPS sequentially multiple times and gathers some results. Each run only uses one core. I have a number of cores available and I’d like to parallelize this loop. Is there any built-in method to call different LAMMPS scripts in parallel on different cores from Python? Something similar to multiprocessing.Pool() or concurrent.futures.ProcessPoolExecutor() in Python maybe?

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If you are running LAMMPS from Python, you could use mpi4py to parallize with MPI on the Python level. You would just need to create a split communicator and pass it to LAMMPS when creating the LAMMPS instance.

There should be some previous discussions of how to do this in the archives.

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If your runs are truly independent, you may even find a project manager like Signac useful.

I experimented with it last year and found it helpful for managing my runs – you can see my code in this repo (very hacked together, but functional!).