mxl-hpc-slurm

name	mxl-hpc-slurm
description	This skill should be used when users need to run MaxwellLink in SLURM/HPC environments, including dependent job patterns and robust socket host/port handoff.

SLURM/HPC workflows

Profile source of truth

• Load HPC defaults from HPC_PROFILE.json in the current workspace when present.

Choose socket transport

• Use UNIX sockets only when the EM solver and driver run on the same node.
• Use TCP sockets when the EM solver and drivers run on different nodes.

Use the two-step SLURM pattern (main job + driver job)

• Make the main job start the hub and write host and port to a shared text file (e.g. tcp_host_port_info.txt).
• Make the driver job wait until the file exists, read the file, then run mxl_driver --model ... --address "$HOST" --port "$PORT" ....
• Submit the driver job with --dependency=after:<main_job_id> so it starts only after the hub is scheduled and begins running.

Prefer robust host/port discovery

• Recommended (most robust on locked-down clusters): bind the hub to all interfaces (host="" / 0.0.0.0), pick a free port locally, and write a reachable hostname via MXL_HOST or hostname -f.
• Convenience helper: maxwelllink.sockets.get_available_host_port(localhost=False, save_to_file=...) can pick a port and write the file for you.
  • If cluster outbound networking is blocked, this helper may fail to discover an external IP; fall back to the "most robust" pattern above.

Multi-molecule / multi-driver patterns

• For N molecules, launch N driver processes (hub assigns molecule IDs automatically as clients connect).
• Common HPC pattern: start N-1 drivers in the background and keep one in the foreground so the job keeps running.
• For heavy drivers (Psi4 RT-TDDFT / RT-Ehrenfest), prefer num_threads=1 per driver when launching many drivers in one job.

LAMMPS as the "driver job"

• When coupling to LAMMPS (fix mxl), treat the LAMMPS job as the client: read host/port, patch the LAMMPS input (or pass host/port directly), then srun lmp_mxl -in in.lmp.

Prefer templates

• TLS over TCP template: skills/mxl-project-scaffold/assets/templates/slurm-meep-tls-tcp
• LAMMPS over TCP template: skills/mxl-project-scaffold/assets/templates/slurm-meep-lammps-tcp
• 3D plasmonic Meep + RT-Ehrenfest over TCP template: skills/mxl-project-scaffold/assets/templates/slurm-meep-plasmon-rteh-tcp

References

• Recipes: skills/mxl-hpc-slurm/references/slurm_recipes.md
• Docs: docs/source/usage.rst (distributed run sections)