Quantum-Espresso

Quantum-Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Example script slurm-quantum-espresso-script.sh to run Quantum-Espresso on 1 node of the cpu partition using 1 cores and at most 4 GB of memory:

slurm-qchem-script.sh

#!/bin/bash
 
#SBATCH --time=1-00:00:00
#SBATCH --ntasks-per-node=1
#SBATCH --mem=4GB
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --job-name=run_qe
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
 
echo "JOB NAME    : $SLURM_JOB_NAME"
echo "PARTITION   : $SLURM_JOB_PARTITION"
echo "MEMORY      : $SLURM_MEM_PER_NODE MB"
echo "HOSTNAME    : $HOSTNAME"
 
module load qe
 
export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=1
 
#----------------EDIT BELOW-------------------------------------------------------------------------------------
# INPUT_FILE: input file of qchem simulation
INPUT_FILE=""
# OUTPUT_FILE: output file of qchem simulation
OUTPUT_FILE=""
#--------------------------------------------------------------------------------------------------------------
 
pw.x < $INPUT_FILE > $OUTPUT_FILE