Quantum ESPRESSO
Description
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.
Homepage: https://www.quantum-espresso.org/
Loading the Quantum ESPRESSO modules
Grace Instructions:
List the versions of Quantum ESPRESSO installed:
mla espresso
List the required module dependencies for espresso_version:
ml spiderespresso_version
Finally, load espresso_version with the dependencies listed first to setup your environment to run Quantum ESPRESSO:
mldependenciesespresso_version
Grace Example Job file
A multicore, multinode (96 core) example: (Last updated Septermber 1, 2021)
#!/bin/bash
##NECESSARY JOB SPECIFICATIONS
#SBATCH --job-name=QE # Sets the job name to QEJob
#SBATCH --time=2:00:00 # Sets the runtime limit to 2 hr
#SBATCH --ntasks=96 # Requests 96 cores
#SBATCH --ntasks-per-node=48 # Requests 48 cores per node (2 node)
#SBATCH --mem=356G # Requests 356GB of memory per node
#SBATCH --error=QE.job.e%J # Sends stderr to QE.job.e[jobID]
#SBATCH --output=QE.job.o%J # Sends stdout to QE.job.o[jobID]
cd $SLURM_SUBMIT_DIR # change to the directory the job was submitted from
module purge # purge all module
module load GCC/8.3.0 OpenMPI/3.1.4 iccifort/2019.5.281 impi/2018.5.288 QuantumESPRESSO/6.6 # load the module for Quantum Espresso
mpirun -np $SLURM_NPROCS pw.x < input > output # run Quantum Espresso pw.x module
exit #exit when the job is done
To submit the job to the queue, use the following command:
[ NetID@grace5 ~]$ sbatch jobscript
where jobscript is the name of the job file.