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Downloading and compiling QE

Code Blockwget You have to register at https://www.quantum-espresso.org/rdmdownload-download/488/v7-1/2d5cbaa760022a30a83d648217f89560/qe-7.1-ReleasePack.tar.gz page to download Quantum ESPRESSO v7.1.

Code Block
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
module load $(echo $MPI | sed -e "s/\-/\//")
if [[ "$MPI" =~ impi ]]; then
        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

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
make installgi

Running QE

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