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You have to register at https://www.quantum-espresso.org/download-page to download Quantum ESPRESSO v7.1.

Sample build script for Fritz:

Code Block
tar xfp qe-7.1-ReleasePack.tar.gz
cd qe-7.1

module load intelmkl/2022.1.20
module load compilergit/2022.2.35.2 m4/1.04.19

MPI=impiintelmpi-2021.67.0
MPI=hpcxopenmpi-4.1.2-intel2021.124.0
module load $(echo $MPI | sed -e "s/\-/\//")
if [[ "$MPI" =~ impi^intel ]]; then
        module load intel/2022.1.0
        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^openmpi ]]; 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
module load $(echo 
BASE=$PWD
INSDIR=$BASE/../qe-7.1-$MPI$MPI | sed -e "s/\-/\//")

./configure --enable-parallel --prefix=$INSDIR --enable-openmp$PWD/../qe-7.1-$MPI \
        CFLAGS="  -O3 -xCOREenable-AVX2openmp " \
        FCFLAGS="
-O3 -xCORE-AVX2 " \         F90FLAGS="-O3 -xCORE-AVX2 " \
        $SCA $COMP

make -j 32 cp pw 
make install installgi

Running QE

Download QE benchmarks

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