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tar xfp qe-7.1-ReleasePack.tar.gz
cd qe-7.1
module load mkl/2022.1.0
module load git/2.35.2 m4/1.4.19
MPI=intelmpi-2021.7.0
MPI=openmpi-4.1.2-intel2021.4.0
if [[ "$MPI" =~ ^intel ]]; then
module load intel/2022.1.0
export I_MPI_CC=icc
export I_MPI_CXX=icpc
export I_MPI_FC=ifort
export I_MPI_F90=ifort
COMP="CC=mpiicc CXX=mpiicpc FC=mpiifort F90=mpiifort MPIF90=mpiifort"
SCA="--with-scalapack=intel"
elif [[ "$MPI" =~ ^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 $MPI | sed -e "s/\-/\//")
./configure --enable-parallel --prefix=$PWD/../qe-7.1-$MPI \
--enable-openmp \
$SCA $COMP
make -j 32 cp pw
make install |
Sample build script for PSC:
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tar xfp qe-7.1-ReleasePack.tar.gz
cd qe-7.1
source /jet/packages/intel/oneapi/compiler/2022.1.0/env/vars.sh
source /jet/packages/intel/oneapi/mkl/2022.1.0/env/vars.sh
MPI=intelmpi
MPI=hpcx
if [[ "$MPI" =~ ^intel ]]; then
source /jet/packages/intel/oneapi/mpi/2021.6.0/env/vars.sh
COMP="CC=mpiicc CXX=mpiicpc FC=mpiifort F90=mpiifort MPIF90=mpiifort"
SCA="--with-scalapack=intel"
elif [[ "$MPI" =~ ^hpcx ]]; then
module use $HOME/hpcx-2.13.1/modulefiles
module load hpcx
export OMPI_MPICC=icc
export OMPI_MPICXX=icpc
export OMPI_MPIFC=ifort
export OMPI_MPIF90=ifort
COMP="CC=mpicc CXX=mpicxx FC=mpif90 F90=mpif90"
fi
which mpicc
BASE=$PWD
INSDIR=$BASE/../qe-7.1-$MPI
./configure --enable-parallel --prefix=$INSDIR \
--enable-openmp \
CFLAGS=" -O3 " \
FCFLAGS=" -O3 " \
F90FLAGS="-O3 " \
$SCA $COMP
make -j 32 cp pw 2>&1 | tee $BASE/build-${MPI}.log
make install | tee -a $BASE/build-${MPI}.log |
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