القائمة
Use this skill to continue CP2K AIMD from existing result directories without losing restart context or overwriting previous outputs.
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
| 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 |
Use this skill when a CP2K AIMD calculation needs continuation from a prior stage. Restart setup belongs to dynamics_worker.
cp2k_output_summary and md_trajectory_summary to confirm the prior stage state.cp2k_aimd_prepare(recipe="restart").remote_submission(task_name="cp2k_execute").cp2k_aimd_preparecp2k_output_summarymd_trajectory_summaryremote_submissionremote_submission_batchget_avail_remote_taskexecutesettings.restart_file and settings.structure_file when auto-discovery would be ambiguous.ensemble, temperature, pressure, timestep_fs, trajectory_stride, energy_stride, and restart_stride.cp2k_summary.json, job.out, .ener, trajectory, and restart files before reporting.Return:
references/cp2k_aimd_restart_reference.mdProposal-first scientific writing pipeline. Three modes (compose/revise/hybrid) with four-layer QA pipeline. Enforces evidence-before-prose, argument-before-sections, and contracts-before-paragraphs.
Use this skill for managed MLFF molecular dynamics, restart-safe trajectory continuation, ensemble selection, and trajectory-health analysis when mlff_md is available.
Use only after a DPDispatcher-backed managed execution tool returns a failure with receipt/context fields, an ambiguous transport error, or evidence of a possible orphan job. Do not use for a pending synchronous call or ordinary success.
Use this skill before remote_submission or remote_submission_batch to build and verify canonical stage directories for registered DPDispatcher tasks, including deterministic MLFF SP/relax, MD, and NEB input layouts.
Use this skill for managed MLFF NEB optimization after a complete locally interpolated fixed-image path has been validated.
Use this skill for MLFF single-point screening, ranking, and geometry relaxation when choosing among enabled MACE, FairChem UMA, MatterSim, or ORB-v3 backends.