| #SBATCH -J molfair | |
| #SBATCH -p gpu-h100 | |
| #SBATCH --gpus=h100:1 | |
| #SBATCH -c 8 | |
| #SBATCH --mem=48g | |
| #SBATCH -t 2:00:00 | |
| #SBATCH -o logs/molfair-%j.out | |
| source /etc/profile | |
| SCR=/scratch/zt1/project/msml612/user/$USER | |
| module load python/3.10.10 | |
| export PYTHONPATH= | |
| cd $SCR/pcmd/src | |
| $SCR/hf_env/bin/python -u mol_fair.py --runs $SCR/pcmd/runs --root $SCR/pcmd/data/qm9 \ | |
| --n_gen 2048 --gen_bs 512 --out $SCR/pcmd/figures/mol_fair.json | |