q734738781/cp2k-aimd-restart
skills/dynamics/cp2k-aimd-restart/SKILL.md
Use this skill to continue CP2K AIMD from existing result directories without losing restart context or overwriting previous outputs.
$ install --global
skillsauthnpx skillsauth add q734738781/CatMaster cp2k-aimd-restartInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- cp2k-aimd-restart
- description:
- Use this skill to continue CP2K AIMD from existing result directories without losing restart context or overwriting previous outputs.
- allowed-tools:
- cp2k_aimd_prepare cp2k_output_summary md_trajectory_summary remote_submission remote_submission_batch get_avail_remote_task execute
cp2k-aimd-restart
Overview
Use this skill when a CP2K AIMD calculation needs continuation from a prior stage. Restart setup belongs to dynamics_worker.
Quick Start
- Inspect the prior result directory and identify the intended structure and restart file.
- Use
cp2k_output_summaryandmd_trajectory_summaryto confirm the prior stage state. - Prepare the continuation with
cp2k_aimd_prepare(recipe="restart"). - Submit the new stage with
remote_submission(task_name="cp2k_execute"). - Preserve both old and new receipt/context IDs in the result report.
Allowed tools
cp2k_aimd_preparecp2k_output_summarymd_trajectory_summaryremote_submissionremote_submission_batchget_avail_remote_taskexecute
Workflow
1. Verify restart inputs
- Locate the restart file and the structure used for continuation.
- Do not assume the newest file is correct if the user specified a particular restart.
- Keep the continuation in a new output directory.
2. Prepare controlled continuation
- Use
settings.restart_fileandsettings.structure_filewhen auto-discovery would be ambiguous. - Preserve or intentionally change
ensemble,temperature,pressure,timestep_fs,trajectory_stride,energy_stride, andrestart_stride.
3. Submit and inspect
- Submit only the new prepared stage.
- After completion, inspect
cp2k_summary.json,job.out,.ener, trajectory, and restart files before reporting.
Method-critical defaults
- Project policy: remote receipt/context fields are part of the restart record.
- Do not silently create a fresh AIMD run when the task is continuation.
- Do not infer equilibration from frame count alone.
Output Contract
Return:
- prior result path inspected
- restart file path
- new AIMD stage path
- submitted receipt/context
- CP2K output and trajectory summary paths
- any ambiguity in selected restart files
References
- Local source note:
references/cp2k_aimd_restart_reference.md - CP2K EXT_RESTART: https://manual.cp2k.org/cp2k-2025_1-branch/CP2K_INPUT/EXT_RESTART.html
- CP2K MOTION/PRINT/RESTART: https://manual.cp2k.org/cp2k-2025_1-branch/CP2K_INPUT/MOTION/PRINT/RESTART.html
- CP2K MOTION/MD: https://manual.cp2k.org/cp2k-2025_1-branch/CP2K_INPUT/MOTION/MD.html
- CP2K manual index: https://manual.cp2k.org/
- CP2K PLUMED integration: https://www.cp2k.org/howto%3Ainstall_with_plumed
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