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Download libxc 6.2.2 from https://wwwgitlab.tddft.orgcom/programslibxc/libxc/-/downloadtree/6.2.2?ref_type=tags.
Prerequisites
FFTW/MKL package
SCALAPACK
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# Load intel compilers and mpi modules cd libxc-6.2.2 ./configure --prefix=<path> CC=mpiccmpiicc FC=mpif90mpiifort make make install |
Build Conquest:
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Sample build script for libxc and Conquest on PSC:
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#!/bin/bash BASE=$PWD source /jetopt/packages/oneapi/v2023.2.0/intel/compiler/2023.2.1/env/vars.sh rm -rf libxc-6.2.2 tar xfp libxc-6.2.2.tar.gz cd libxc-6.2.2 MPI=impi-2021.10.0 MPI=hpcx-2.18 if [[ "$MPI" =~ ^impi ]]; then source /jetopt/packages/oneapi/v2023.2.0//intel/mpi/2021.10.0/env/vars.sh export MPIFC=mpiifort export CC=mpiicc export FC=$MPIFC elif [[ "$MPI" =~ ^hpcx ]]; then module use $HOME/tools/$MPI<path>$MPI/modulefiles module load hpcx export OMPI_CC=icc export OMPI_CXX=icpc export OMPI_FC=ifort export OMPI_F90=ifort export MPIFC=mpif90 export CC=mpicc export FC=mpif90 fi rm -rf $BASE/libxc-6.2.2-$MPI ./configure --prefix=$BASE/libxc-6.2.2-$MPI make -j 16 install |
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#!/bin/bash BASE=$PWD source /jet/packages/oneapi/v2023.2.0opt/intel/compiler/2023.2.1/env/vars.sh MPI=impi-2021.10.0 MPI=hpcx-2.18 if [[ "$MPI" =~ ^impi ]]; then source /jet/packages/oneapi/v2023.2.0//opt/intel/mpi/2021.10.0/env/vars.sh export MPIFC=mpiifort export CC=mpiicc export FC=$MPIFC export WHICHMPI=intelmpi elif [[ "$MPI" =~ ^hpcx ]]; then module use $HOME/tools<path>/$MPI/modulefiles module load hpcx export OMPI_CC=icc export OMPI_CXX=icpc export OMPI_FC=ifort export OMPI_F90=ifort export MPIFC=mpif90 export CC=mpicc export FC=mpif90 export WHICHMPI=openmpi fi cd src export MPI make clean make cd $BASE/bin mv Conquest Conquest-$MPI |
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