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Downloading and compiling QE
wget 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
Code Block |
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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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