#!/bin/bash
#SBATCH --job-name=zenodo_smoke
#SBATCH --partition=b200-mig45
#SBATCH --qos=mig-max
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --gres=gpu:1
#SBATCH --cpus-per-task=6
#SBATCH --mem=48G
#SBATCH --time=00:30:00
#SBATCH --output=/vast/projects/pranam/lab/yz927/projects/metalmd2/06_analysis/manuscript_binding_20260921/zenodo_draft_20260925/validation/sampling_%j.log
set -euo pipefail
cd /vast/projects/pranam/lab/yz927/projects/metalmd2/06_analysis/manuscript_binding_20260921/zenodo_draft_20260925/package
export PYTHONDONTWRITEBYTECODE=1
export OMP_NUM_THREADS=6
export USE_TF=0
/vast/projects/pranam/lab/yz927/envs/metal/bin/python -u tools/sample.py --mode direct --target_idx 3 --seq_len 30 --batch 1 --desired 1 --max_rounds 1 --best_decode 16 --output ../validation/sample_direct.csv
/vast/projects/pranam/lab/yz927/envs/metal/bin/python -u tools/sample.py --mode prototype --target_idx 1 --seq_len 30 --batch 1 --desired 1 --max_rounds 1 --best_decode 16 --t_start 15 --proto MDPETCPCPSGGSCTCADSCKCEGCKCTSCKKSCCSCCPAECEKCAKDCVCKGGEAAEAEAEKCSCCQ --output ../validation/sample_prototype.csv