q734738781/cp2k-aimd-preparation
skills/dynamics/cp2k-aimd-preparation/SKILL.md
Use this skill for source-grounded CP2K AIMD preparation, restart staging, generic execution handoff through cp2k_execute, and run-health inspection.
$ install --global
skillsauthnpx skillsauth add q734738781/CatMaster cp2k-aimd-preparationInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- cp2k-aimd-preparation
- description:
- Use this skill for source-grounded CP2K AIMD preparation, restart staging, generic execution handoff through cp2k_execute, and run-health inspection.
- allowed-tools:
- cp2k_aimd_prepare cp2k_output_summary remote_submission remote_submission_batch get_avail_remote_task md_trajectory_summary analyze_trajectory execute
cp2k-aimd-preparation
Overview
Use this skill for CP2K AIMD tasks in dynamics_worker: NVE, NVT, NPT, restart, and user-provided PLUMED metadynamics.
Quick Start
- Verify the starting structure or restart source.
- Use
cp2k_aimd_preparewithrecipe="nve",nvt,npt,restart, ormetadynamics_user_plumed. - Verify
job.inp,manifest.json, and any restart orplumed.datfiles. - Submit with
remote_submission(task_name="cp2k_execute"). - Run
cp2k_output_summaryandmd_trajectory_summaryafter outputs are collected.
Allowed tools
cp2k_aimd_preparecp2k_output_summaryremote_submissionremote_submission_batchget_avail_remote_taskmd_trajectory_summaryanalyze_trajectoryexecute
Workflow
1. Keep AIMD in dynamics_worker
- Conventional CP2K
sp,geo_opt, andcell_optbelong tomaterials_worker. - AIMD owns ensemble, timestep, thermostat/barostat, restart, and trajectory output decisions.
2. Prepare controlled AIMD input
- Set
timestep_fs,steps,temperature,trajectory_stride,energy_stride, andrestart_strideexplicitly when they matter. - For
recipe="restart", verify the restart file and source structure before preparing the new stage. - For
metadynamics_user_plumed, requiresettings.plumed_input_path; do not invent collective variables.
3. Submit and inspect
- Use only
task_name="cp2k_execute"for CP2K execution. - After execution, inspect
cp2k_summary.json,job.out, CP2K energy files, trajectory files, and restart files before judging success. - Use
cp2k_output_summaryfor reusable run evidence: completion, return code, energy lines, SCF evidence, optimization/frequency markers, and CP2K.enerfiles.
Method-critical defaults
- Parameter priority: honor explicit user requirements first; otherwise choose CP2K AIMD
settingsoverrides from the system class and sampling objective; if that judgment remains uncertain, run a narrow literature or official documentation check before finalizing the override. - Do not add CP2K
settingsoverrides just to restate the tool baseline; only override when the user, system class, task objective, or a checked source justifies it. - Project policy: prefer output completion over performance when safe, but keep receipt/context if remote execution fails.
- Report ensemble, timestep, total simulated time, temperature/pressure controls, trajectory stride, and restart stride.
- Do not infer free-energy barriers or mechanisms from a generic trajectory summary.
Output Contract
Return:
- AIMD stage path
- selected recipe and ensemble
manifest.jsonpath- submitted receipt/context
cp2k_output_summaryand trajectory summary artifact paths
References
- Local source note:
references/cp2k_aimd_reference.md - CP2K MOTION/MD: https://manual.cp2k.org/cp2k-2025_1-branch/CP2K_INPUT/MOTION/MD.html
- CP2K MOTION/PRINT/RESTART: https://manual.cp2k.org/cp2k-2025_1-branch/CP2K_INPUT/MOTION/PRINT/RESTART.html
- CP2K EXT_RESTART: https://manual.cp2k.org/cp2k-2025_1-branch/CP2K_INPUT/EXT_RESTART.html
- CP2K manual index: https://manual.cp2k.org/
- CP2K PLUMED integration: https://www.cp2k.org/howto%3Ainstall_with_plumed
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