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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:
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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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