| #SBATCH -J diffdock_infer | |
| #SBATCH -p largedev | |
| #SBATCH -N 1 | |
| #SBATCH --ntasks-per-node=1 | |
| #SBATCH --gres=dcu:1 | |
| #SBATCH --cpus-per-task=8 | |
| #SBATCH --time=02:00:00 | |
| #SBATCH -o slurm-%j.out | |
| #SBATCH -e slurm-%j.err | |
| set -euo pipefail | |
| echo "START TIME: $(date)" | |
| echo "SLURM_JOB_ID: ${SLURM_JOB_ID:-none}" | |
| echo "HOSTNAME: $(hostname)" | |
| module purge || true | |
| module load sghpc-mpi-gcc/25.8 || true | |
| SCRIPT_DIR=$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd) | |
| mkdir -p "${SCRIPT_DIR}/../outputs" | |
| srun bash "${SCRIPT_DIR}/infer.sh" | |
| echo "END TIME: $(date)" | |