Quick Start

Quick Start

This page shows a minimal workflow.

1. Generate a PAIPAI Input Structure

Start from a metal-only POSCAR and generate interstitial candidate sites:

findinter \
  --input POSCAR_metal_only \
  --inter B \
  --internum 8 \
  --gn 100 \
  --min-void-factor 0.9 \
  --max-void-factor 1.2 \
  --output struc.in \
  --site-poscar interstitial_sites.vasp

radii.dat is an input radii file. If it is missing, findinter creates a default template and stops. Inspect or edit radii.dat, then rerun the same command to actually generate the PAIPAI structure.

2. Run Search Mode

paipai \
  --input struc.in \
  --mode search \
  --root search_prefast \
  --device cuda \
  --ngpu 4 \
  --fast 2 \
  --slow 2 \
  --steps 200000 \
  --temp 50

Search mode uses fast workers for coarse screening and slow workers for refinement.

3. Run Search Mode with Prefast

On v2.1-dev:

paipai \
  --input struc.in \
  --mode search \
  --device cuda \
  --ngpu 4 \
  --fast 2 \
  --slow 2 \
  --steps 200000 \
  --temp 50 \
  --prefast on \
  --prefast-warmup-steps 1000 \
  --prefast-candidates-per-slot 6 \
  --prefast-diagnostics summary

Prefast first uses warmup proposals for learning, then ranks a small mini-batch of trial moves before sending one to a fast worker.

4. Continue a Run

paipai --mode search --continue --steps 300000

--continue resumes from the latest accepted state in mcprocess/.

5. Start Finite-Temperature Sampling

After search, start finite-temperature sampling from an accepted state:

paipai \
  --mode finiteT \
  --resume-state search_prefast/mcprocess \
  --temp 700 \
  --device cuda \
  --ngpu 1 \
  --slow 1 \
  --steps 200000