Output Files and Diagnostics

Output Files and Diagnostics

Runtime State Files

File or directory	Meaning
SAVE	Current accepted reference lattice and site occupations.
REFERENCE_SAVE	Reference state used to launch a relaxation task.
BASE_SAVE	Accepted base state used to generate a trial; used to recompute final prefast learning deltas after reassignment.
CONTCAR	Relaxed physical coordinates.
mc.log	Main Monte Carlo log.
fast/	Fast-worker input slots.
waiting_pool/	Screened candidates waiting for slow refinement.
waiting_work/	Claimed slow-worker jobs.
refine_outbox/	Slow-worker output directories.
reports/	Lightweight reports consumed by the master.
mcprocess/	Accepted states archived as numbered directories.
counters/	Runtime counters.

Worker Logs

File	Meaning
fast_*.log	Fast-worker log.
slow_*.log	Slow-worker log.
meta.json	Per-task metadata including energies, move type, worker id, and relaxation diagnostics.

Prefast Logs

Prefast diagnostic files depend on --prefast-diagnostics. The default summary level writes only prefast_basis.log and prefast_learning.log.

File	Meaning
prefast_basis.log	Basis shells, sigma values, family cutoffs, and pair counts. Written at summary, updates, and full.
prefast_learning.log	Per-learning-step prediction errors and model norms. Written at summary, updates, and full.
prefast_weight_updates.log	Per-active-feature weight changes. Written at updates and full.
prefast_weights.log	Full weight vector after each learning update. Written only at full.

prefast_learning.log includes delta_source and n_reassigned columns. delta_source=final_reassigned means the update used the descriptor delta between BASE_SAVE and the reassigned final SAVE, not the original trial delta.

Accepted States

Each accepted state is archived under:

mcprocess/000001
mcprocess/000002
...

Typical contents:

SAVE
CONTCAR
REFERENCE_SAVE
BASE_SAVE
meta.json
info.txt

Post-processing

Collect accepted structures:

packmc

Compute Warren-Cowley statistics:

warrencowley --inter-metal-cutoff 2.5
warrencowley --metal-metal-cutoff 3.0
warrencowley --inter-metal-cutoff 2.5 --metal-metal-cutoff 3.0

Use reference coordinates instead of relaxed CONTCAR:

warrencowley --ref --inter-metal-cutoff 2.5