cp2k-aimd-restart

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

1. Inspect the prior result directory and identify the intended structure and restart file.
2. Use cp2k_output_summary and md_trajectory_summary to confirm the prior stage state.
3. Prepare the continuation with cp2k_aimd_prepare(recipe="restart").
4. Submit the new stage with remote_submission(task_name="cp2k_execute").
5. Preserve both old and new receipt/context IDs in the result report.

Allowed tools

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

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_file and settings.structure_file when auto-discovery would be ambiguous.
• Preserve or intentionally change ensemble, temperature, pressure, timestep_fs, trajectory_stride, energy_stride, and restart_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