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lammps-evidence-md
Evidence-first LAMMPS molecular-dynamics workflow for input decks, potentials, minimization, equilibration, deformation, thermo logs, trajectories, restart/data files, stress-strain extraction, and reproducibility checks. Use when Codex must prepare, run, diagnose, or report a LAMMPS materials simulation or hand its trajectory to OVITO without overstating nanoscale demo results as calibrated macroscopic properties.
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- 1,033
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- Science
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- MIT
- Last commit
- Sep 30, 2026
Skill/lammps/lammps-evidence-md/SKILL.md
View on GitHubLAMMPS Evidence MD
Keep the input deck, potential provenance, random seeds, executable build, log, trajectory, and postprocessing chain traceable.
Start
ai-cae-toolbox context-scope --solver lammps
ai-cae-toolbox bridge-plan --solver lammps --objective "<objective>"
ai-cae-toolbox create-run --solver lammps --case <case-name> --objective "<objective>"
ai-cae-toolbox write-smoke-template --solver lammps --run-dir <run-dir>
Use lammps_check_installation and lammps_run_input_file when MCP is available.
Build and Run
- Declare units, boundary conditions, atom style, dimensions, masses, and atom types.
- Record potential filename, source, license, supported species, and parameterization scope.
- Separate minimization, equilibration, loading, and production phases.
- Record timestep, thermostat/barostat damping, deformation rate, dump interval, thermo fields, random seeds, and restart strategy.
- Run a tiny parser/smoke case before a long trajectory.
Read references/validation.md before interpreting stress, fracture, diffusion, or phase behavior.
Finish
Require a normal LAMMPS termination signal, complete log, expected step count, thermo data, and trajectory or final data output. Export derived curves through a versioned script. Hand trajectories to the OVITO skill for visualization, but keep LAMMPS solve evidence and OVITO render evidence separate.
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