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Use this skill for LAMMPS NVE/NVT/NPT/annealing preparation, execution, restart output, and generic MD health analysis.
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Based on SOC occupation classification
| name | lammps-md-execution |
| description | Use this skill for LAMMPS NVE/NVT/NPT/annealing preparation, execution, restart output, and generic MD health analysis. |
| allowed-tools | lammps_forcefield_validate lammps_prepare remote_submission remote_submission_batch get_avail_remote_task lammps_log_summary md_trajectory_summary analyze_trajectory execute |
Use this skill for LAMMPS equilibration, annealing, and production MD stages in dynamics_worker.
lammps_prepare(recipe="nve" | "nvt" | "npt" | "anneal").remote_submission(task_name="lammps_execute").lammps_log_summary and md_trajectory_summary.lammps_forcefield_validatelammps_prepareremote_submissionremote_submission_batchget_avail_remote_tasklammps_log_summarymd_trajectory_summaryanalyze_trajectoryexecutenve for microcanonical production only after appropriate preparation.nvt/anneal for temperature-controlled stages.npt only when pressure control is physically meaningful for the model.timestep, steps, thermo, dump_stride, and restart_stride explicitly for production runs.rdf or msd only when the requested observable is generic enough for all atoms/groups represented by the stage.lammps_log_summary for thermo segments, drift, warnings/errors, and run completion.md_trajectory_summary for frame count, final frame export, restart files, and RDF/MSD table presence.Return:
references/lammps_md_reference.mdProposal-first scientific writing pipeline. Three modes (compose/revise/hybrid) with four-layer QA pipeline. Enforces evidence-before-prose, argument-before-sections, and contracts-before-paragraphs.
Use this skill for managed MLFF molecular dynamics, restart-safe trajectory continuation, ensemble selection, and trajectory-health analysis when mlff_md is available.
Use only after a DPDispatcher-backed managed execution tool returns a failure with receipt/context fields, an ambiguous transport error, or evidence of a possible orphan job. Do not use for a pending synchronous call or ordinary success.
Use this skill before remote_submission or remote_submission_batch to build and verify canonical stage directories for registered DPDispatcher tasks, including deterministic MLFF SP/relax, MD, and NEB input layouts.
Use this skill for managed MLFF NEB optimization after a complete locally interpolated fixed-image path has been validated.
Use this skill for MLFF single-point screening, ranking, and geometry relaxation when choosing among enabled MACE, FairChem UMA, MatterSim, or ORB-v3 backends.