cp2k-aimd-preparation

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

1. Verify the starting structure or restart source.
2. Use cp2k_aimd_prepare with recipe="nve", nvt, npt, restart, or metadynamics_user_plumed.
3. Verify job.inp, manifest.json, and any restart or plumed.dat files.
4. Submit with remote_submission(task_name="cp2k_execute").
5. Run cp2k_output_summary and md_trajectory_summary after outputs are collected.

Allowed tools

• cp2k_aimd_prepare
• cp2k_output_summary
• remote_submission
• remote_submission_batch
• get_avail_remote_task
• md_trajectory_summary
• analyze_trajectory
• execute

Workflow

1. Keep AIMD in dynamics_worker

• Conventional CP2K sp, geo_opt, and cell_opt belong to materials_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, and restart_stride explicitly when they matter.
• For recipe="restart", verify the restart file and source structure before preparing the new stage.
• For metadynamics_user_plumed, require settings.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_summary for reusable run evidence: completion, return code, energy lines, SCF evidence, optimization/frequency markers, and CP2K .ener files.

Method-critical defaults

• Parameter priority: honor explicit user requirements first; otherwise choose CP2K AIMD settings overrides 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 settings overrides 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.json path
• submitted receipt/context
• cp2k_output_summary and 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