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Use this skill to continue LAMMPS stages from restart files while preserving prior stage context.
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Basierend auf der SOC-Berufsklassifikation
| name | lammps-restart |
| description | Use this skill to continue LAMMPS stages from restart files while preserving prior stage context. |
| allowed-tools | lammps_forcefield_validate lammps_prepare remote_submission remote_submission_batch get_avail_remote_task lammps_log_summary md_trajectory_summary execute |
Use this skill when a LAMMPS stage must continue from an existing restart file.
lammps_log_summary and md_trajectory_summary on the prior stage.lammps_prepare(recipe="restart").remote_submission(task_name="lammps_execute").lammps_forcefield_validatelammps_prepareremote_submissionremote_submission_batchget_avail_remote_tasklammps_log_summarymd_trajectory_summaryexecutesettings.restart_file when multiple restart files exist.lammps_prepare(recipe="restart") copies the restart file and writes read_restart.lammps_log_summary to confirm completion and thermo behavior.md_trajectory_summary to confirm frame output and new restart files.read_restart intentionally.Return:
references/lammps_restart_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.