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.
Sample Script:
#!/bin/bash
#SBATCH -A physics
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=12
#SBATCH --error=job.%J.err
#SBATCH --output=job.%J.out
#SBATCH --time=72:00:00
#SBATCH --partition=standard
module load apps/qe/parallel_studio_xe_2019.3.062/6.4.1
export OMP_NUM_THREADS=1
time mpirun -np 48 pw.x -inp over-mo.in>over-mo.out
#!/bin/bash
#SBATCH --job-name=10_k
#SBATCH -o qe_out%j.out
#SBATCH -e qe_err%j.err
#SBATCH -N 2
#SBATCH --ntasks-per-node=4
#SBATCH --cpus-per-task=1
#SBATCH --time=14-00:00:00
echo -e '\n submitted Quantum Espresso job'
echo 'hostname'
hostname
# loads Open MPI and Quantum Espresso modules
module load apps/qe/parallel_studio_xe_2019.3.062/6.4.1
export OMP_NUM_THREADS=1
# run Qunatum Espresso using Open MPI's mpirun
# results will be printed to output.file
mpirun -np 8 pw.x <10_k.in >10_k.out