Agent Skills
› Cai-aa/CAE-Agent-Hub
› lammps-evidence-md
lammps-evidence-md
GitHub用于 LAMMPS 分子动力学模拟工作流，涵盖输入准备、运行、诊断与报告，确保可追溯性与结果准确性。
Trigger Scenarios
需要运行或调试 LAMMPS 模拟时
需提取应力应变或检查复现性时
Install
npx skills add Cai-aa/CAE-Agent-Hub --skill lammps-evidence-md -g -y
SKILL.md
Frontmatter
{
"name": "lammps-evidence-md",
"description": "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."
}
LAMMPS 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.
Version History
- fc7b93e Current 2026-08-16 09:00
