OneScience-Group/DiffDock

1#!/bin/bash2#SBATCH -J diffdock_infer3#SBATCH -p largedev4#SBATCH -N 15#SBATCH --ntasks-per-node=16#SBATCH --gres=dcu:17#SBATCH --cpus-per-task=88#SBATCH --time=02:00:009#SBATCH -o slurm-%j.out10#SBATCH -e slurm-%j.err11 12set -euo pipefail13 14echo "START TIME: $(date)"15echo "SLURM_JOB_ID: ${SLURM_JOB_ID:-none}"16echo "HOSTNAME: $(hostname)"17 18module purge || true19module load sghpc-mpi-gcc/25.8 || true20 21SCRIPT_DIR=$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)22mkdir -p "${SCRIPT_DIR}/../outputs"23 24srun bash "${SCRIPT_DIR}/infer.sh"25 26echo "END TIME: $(date)"27