ACRES - Software - NWChem

Quantum Espresso 6.5

Jobs are submitted using SBATCH scripts.

Example SBATCH for parallel job with 4 nodes:

#!/bin/bash
#SBATCH --job-name=espresso
#SBATCH --output=espresso-results.txt
#SBATCH --nodes=4
#SBATCH --time=00:10:00
#SBATCH --partition=general
#SBATCH --mail-user=user@clarkson.edu
#SBATCH --mail-type=ALL

module purge
module load gnu8/8.3.0
module load openmpi3
module load pmix
module load espresso
export SLURM_MPI_TYPE=pmix

mpirun -np 8 pw.x -in espresso.in > espresso.out

Save the submission script as "filename.sh" and submit to scheduler using:

sbatch filename.sh