Quantum Espresso (QE)

A. Description

QE is an integrated suite of open-source computer codes for electronic structure calculations and material modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

B. How to download QE

QE source code, documentation, and examples can be found on their home page.

C. How to build QE

Blue Waters does not provide precompiled QE binaries. The users are expected to obtain their own copy of the code and install it for the personal use.

Compilation starts from the default Cray environment. Following steps lead to the compilation of QE on Cray platform:

module swap PrgEnv-cray PrgEnv-gnu

module add fftw

wget https://github.com/QEF/q-e/archive/qe-5.3.tar.gz

tar zxvf espresso-5.3.tar.gz

cd espresso-5.3

./configure ARCH=crayxt4 BLAS_LIBS="-L$CRAY_LIBSCI_PREFIX_DIR/lib -lsci_gnu" FFT_LIBS="-L$FFTW_DIR -lfftw3" SCALAPACK_LIBS="-L$CRAY_LIBSCI_PREFIX_DIR/lib -lsci_gnu -Wl,-zmuldefs" --enable-openmp --enable-parallel --with-scalapack --with-elpa

make all

Last successful compilation was performed under the following environment:

PrgEnv-gnu/5.2.82

gcc/4.9.3

craype/2.5.4

cray-libsci/16.03.1

cray-mpich/7.3.3

fftw/3.3.4.7

D. Tests

Sample job script:

#!/bin/bash

#PBS -j oe

#PBS -l nodes=10:ppn=32:xe

#PBS -l walltime=00:30:00

#PBS -N ztest

#PBS -q debug

cd $PBS_O_WORKDIR

export OMP_NUM_THREADS=2

aprun -n160 -N16 -d2 $HOME/qe/espresso-5.3.0/bin/pw.x -npool 10 -in scf.in > scf.out

Reference: https://bluewaters.ncsa.illinois.edu/quantum-espresso