Quantum Espresso

Summary

Source: https://www.quantum-espresso.org/
License: GPL-2.0
Path: /software/qe/<version> (on Mawell)
Documentation: https://www.quantum-espresso.org/resources/users-manual

quantum espresso (qe) is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Using qe

To initialize the environment use the module command:

# CPU version
# note: 
#        v6.0   is compiled with gcc4 and standard openmpi.
#        v7.0   is compiled with gcc/9.3 and openmpi/4.0.4 and gcc/9.3-compiled static openblas libraries
#        v7.4.1 is compiled with standard gcc and mpi/openmpi-x86_64
module load maxwell qe

# GPU version:
# note:
#        v7.0 is compiled with nvhpc/2021. config: --with-cuda-runtime=11040 --with-cuda-cc=6.0,7.0,7.5,8.0 --enable-openmp --enable-openacc --with-scalapack=no 
#        v7.4.1 is compiled with nvhpc, openmpi 4.1 and cuda support
module load maxwell qe/7.0-cuda

Sample batch job

#!/bin/bash
#SBATCH --time=7-0:00:00
#SBATCH --partition=allcpu
#SBATCH --nodes=4
#SBATCH --constraint=[75F3|9554]
unset LD_PRELOAD

source /etc/profile.d/modules.sh
module purge
module load maxwell qe/7.0

export OMPI_MCA_btl=^openib,uct,ofi
export OMPI_MCA_mtl=^ofi
export OMPI_MCA_pml=ucx
export OMPI_MCA_opal_warn_on_missing_libcuda=0

# jobs fails with too many MPI threads
N=$(( $(nproc) / 2 / $SLURM_JOB_NUM_NODES ))

mpirun -N $N pw.x -i test_scf.in