#!/bin/bash --login
#SBATCH --job-name=lsdalton_cpu_omp
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=16
#SBATCH --time=0-00:30:00
#SBATCH --mem=8G
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --account=<account>

shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1

module load gnu8
module load openmpi3
module load lsdalton/2020.0-cpu-omp

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}

lsdalton ddyn_rapid.dal H2O.mol