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

Terra Instructions:

List the versions of Quantum ESPRESSO installed:

mla espresso

Finally, load espresso_version to setup your environment to run ORCA:

mlespresso_version

Terra Example Job file

A multicore, multinode (56 core) example: (Last updated April 4, 2020)

    #!/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=56                   # Requests 56 cores
    #SBATCH --ntasks-per-node=28          # Requests 28 cores per node (2 node)
    #SBATCH --mem=56G                     # Requests 56GB 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  QuantumESPRESSO/6.4.1-intel-2019a  # 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@terra1 ~]$ sbatch jobscript

where jobscript is the name of the job file.

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