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Download HPC-X from ISC23 SCC Getting Started with Bridges-2 Cluster or try Intel MPI.

Code Block
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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