smithery/taoeli

mxl-driver-lammps

This skill should be used when users want to couple MaxwellLink to LAMMPS via the bundled `fix mxl`, including build/install and socket connection patterns.

Installation

$ npx skills add smithery/taoeli --skill mxl-driver-lammps

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More details

Agent compatibility

Declared targets from SKILL.md / docs. Unmarked agents are not listed — the skill may still install via the CLI.

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Package contents

Files included with this skill beyond the listing page.

  • skill md SKILL.md 1,311 B
  • docs SUMMARY.md 181 B

History

  1. First recorded snapshot · 0 installs

SKILL.md

LAMMPS driver (fix mxl)

Confirm prerequisites

  • Build a LAMMPS binary that includes the MaxwellLink fix.

- Preferred: run mxlinstalllammps to build an lmp_mxl binary.

Configure the socket hub

  • Create a TCP or UNIX socket hub on the MaxwellLink (EM) side:

- hub = mxl.SocketHub(host="0.0.0.0", port=31415, timeout=60.0)

Configure LAMMPS input

  • Add the fix to the relevant atom group:

- fix 1 all mxl <host> <port> [unix] [reset_dipole]

Notes

  • Ensure every atom has a charge; otherwise the coupling force is zero.
  • Use skills/mxl-hpc-slurm/SKILL.md when the hub and LAMMPS run on different nodes.
  • Prefer scaffold template: skills/mxl-project-scaffold/assets/templates/slurm-meep-lammps-tcp
  • Common SLURM pattern:

- Main job writes tcphostportinfo.txt (host on line 1, port on line 2). - Driver job patches a template input and runs LAMMPS: - cp inmxl.lmp in.lmp - sed -i -e "s/HOST/$HOST/g" in.lmp && sed -i -e "s/PORT/$PORT/g" in.lmp - srun -n $SLURMNTASKS lmpmxl -in in.lmp

  • Read full details in docs/source/drivers/lammps.rst.