Overview
Quantum ESPRESSO (QE) 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.
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Downloading and compiling QE
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wget https://www.quantum-espresso.org/rdm-download/488/v7-1/2d5cbaa760022a30a83d648217f89560/qe-7.1-ReleasePack.tar.gz
tar xfp qe-7.1-ReleasePack.tar.gz
cd qe-7.1
module load intel/2022.1.2
module load compiler/2022.1.0
MPI=impi-2021.6.0
MPI=hpcx-2.12.0
[ $# -ge 1 ] && MPI=$1
module load $(echo $MPI | sed -e "s/\-/\//")
if [[ "$MPI" =~ impi ]]; then
export I_MPI_CC=icc
export I_MPI_CXX=icpc
export I_MPI_FC=ifort
export I_MPI_F90=ifort
COMP="CC=mpiicc CXX=mpiicpc FC=mpiifort F90=mpiifort MPIF90=mpiifort"
SCA="--with-scalapack=intel"
elif [[ "$MPI" =~ hpcx ]]; then
export OMPI_MPICC=icc
export OMPI_MPICXX=icpc
export OMPI_MPIFC=ifort
export OMPI_MPIF90=ifort
COMP="CC=mpicc CXX=mpicxx FC=mpif90 F90=mpif90"
fi
which mpicc
BASE=$PWD
INSDIR=$BASE/../qe-7.1-$MPI
./configure --enable-parallel --prefix=$INSDIR \
--enable-openmp \
CFLAGS=" -O3 -xCORE-AVX2 " \
FCFLAGS=" -O3 -xCORE-AVX2 " \
F90FLAGS="-O3 -xCORE-AVX2 " \
$SCA $COMP
make -j 32 pw 2>&1 | tee $BASE/build-${MPI}.log
make install | tee -a $BASE/build-${MPI}.log
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https://www.quantum-espresso.org/rdm-download/488/v7-1/2d5cbaa760022a30a83d648217f89560/qe-7.1-ReleasePack.tar.gz
Test
Test