mmml mpi-check

Validate OpenMPI/CHARMM/mpi4py for MLpot.

Usage

mmml mpi-check --help

Options

usage: mmml mpi-check [-h] [--json] [--strict] [--prelaunch] [--tier2] [--tier3]

Validate OpenMPI / CHARMM / mpi4py setup for PyCHARMM MLpot runs.

Output & artifacts:
  --json       Emit machine-readable JSON on stdout.

Diagnostics & safety:
  -h, --help   show this help message and exit
  --strict     Treat warnings as errors (non-zero exit).

Other options:
  --prelaunch  Serial pre-flight before mpirun: relax strict Tier 2 warnings
               (spatial env unset, np=1).
  --tier2      Also validate Tier 2 spatial MPI + GPU environment for MLpot.
  --tier3      Survey Tier 3 DOMDEC + MLpot blockers (informational; production
               blocked).

Related docs

• PyCHARMM MPI
• Spatial ML MPI

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