Improved performance for setup on large numbers of MPI ranks

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Chris,

Axel added your code as a PR on LAMMPS GitHub: https://github.com/lammps/lammps/pull/713. I tried out the replicate memory command but got a crash, can you take a look?

Thanks,

Stan

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Hi Stan,

Yup, sure thing. Just did a quick test with the remotes/origin/comm-nprocs-opt branch and the rhodo input replicated 30x30x30 OK for me on 4,096 ranks.

When writing this, not assigning atoms correctly was usually because the overlap criteria wasn’t robust, so my first guess is that’s the issue in your case (assuming it’s not because I simply omitted support/testing for something, e.g. triclinic).

Can you share details of what you ran and/or inputs (if not readily accessible)? I didn’t see description on github of inputs that crashed.

chris