#!/bin/bash --login
#SBATCH --job-name=lsdalton_cpu_mpi_omp
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=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-mpi-omp

export OMP_NUM_THREADS=4
export DALTON_NUM_MPI_PROCS=4

lsdalton ddyn_rapid.dal H2O.mol