| #!/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 | |