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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.
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Basierend auf der SOC-Berufsklassifikation
This skill should be used when users need the MaxwellLink multimode Fabry-Pérot cavity solver to study a spatial grid of molecules coupled to many photonic modes (mesoscale VSC), in either socket or embedded mode.
This skill should be used when users need the canonical MaxwellLink workflow, including socket vs embedded coupling, units/time handling, and MPI/HPC invariants.
This skill should be used when users need the MaxwellLink single-mode cavity solver for fast prototyping and regression, in either socket or embedded mode.
This skill should be used when users ask how to set up, choose, or run a MaxwellLink simulation and the correct solver/driver/HPC/post-processing workflow must be selected.
This skill should be used when users want to couple MaxwellLink to the MaxwellLink-aware DFTB+ fork via the `MaxwellLinkSocket` block, including real-time Ehrenfest dynamics, VelocityVerlet Born-Oppenheimer MD, dipole-derivative choices, build/install, and TCP/UNIX socket connection patterns.
This skill should be used when users need to initialize, clean, or configure MaxwellLink workspaces using the mxl command family.
| 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. |
HPC_PROFILE.json in the current workspace when present.host and port to a shared text file (e.g. tcp_host_port_info.txt).mxl_driver --model ... --address "$HOST" --port "$PORT" ....--dependency=after:<main_job_id> so it starts only after the hub is scheduled and begins running.host="" / 0.0.0.0), pick a free port locally, and write a reachable hostname via MXL_HOST or hostname -f.maxwelllink.sockets.get_available_host_port(localhost=False, save_to_file=...) can pick a port and write the file for you.
N molecules, launch N driver processes (hub assigns molecule IDs automatically as clients connect).N-1 drivers in the background and keep one in the foreground so the job keeps running.num_threads=1 per driver when launching many drivers in one job.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.skills/mxl-project-scaffold/assets/templates/slurm-meep-tls-tcpskills/mxl-project-scaffold/assets/templates/slurm-meep-lammps-tcpskills/mxl-project-scaffold/assets/templates/slurm-meep-plasmon-rteh-tcpskills/mxl-hpc-slurm/references/slurm_recipes.mddocs/source/usage.rst (distributed run sections)