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Building and Running example
Download v1.2 the source code from https://github.com/OrderN/CONQUEST-release.git.
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wgetgit clone https://github.com/OrderN/CONQUEST-release/releases/download/v1.2/CONQUEST-release-1.2.tar.gz.git |
Download libxc 6.2.2 from https://gitlab.com/libxc/libxc/-/tree/6.2.2?ref_type=tags.
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Build libxc:
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# Load intelIntel compilers and mpi modules cd libxc-6.2.2 ./configure --prefix=<path> CC=mpiicc FC=mpiifort make make install |
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Build Conquest:
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# Load intelIntel compilers and mpi modules cd CONQUEST-release/src/system # Use Createone andof editexample system/-specific makefiles such as system.kathleen.make and edit it for XC lib and include paths, and FFT & blas libraries. cp system.kathleen.make system.make # Add correct flag (-qopenmp for Intel) for OpenMP to compile and link arguments # Set MULT_KERN to ompGemm cd .. make |
Sample build script for libxc and Conquest:
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#!/bin/bash BASE=$PWD source /opt/intel/compiler/2023.2.1/env/vars.sh rm -rf libxc-6.2.2 tar xfp libxc-6.2.2.tar.gz cd libxc-6.2.2 MPI=impi-2021.10.0 MPI=hpcx-2.18 if [[ "$MPI" =~ ^impi ]]; then source /opt/intel/mpi/2021.10.0/env/vars.sh export MPIFC=mpiifort export CC=mpiicc export FC=$MPIFC elif [[ "$MPI" =~ ^hpcx ]]; then module use <path>$MPI/modulefiles module load hpcx export OMPI_FC=ifort export OMPI_F90=ifort export MPIFC=mpif90 export CC=mpicc export FC=mpif90 fi ./configure --prefix=$BASE/libxc-6.2.2-$MPI make -j 16 install |
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#!/bin/bash BASE=$PWD source /opt/intel/compiler/2023.2.1/env/vars.sh export MPI=hpcx-2.18 export MPI=impi-2021.10.0 if [[ "$MPI" =~ ^impi ]]; then source /opt/intel/mpi/2021.10.0/env/vars.sh export MPIFC=mpiifort export WHICHMPI=intelmpi elif [[ "$MPI" =~ ^hpcx ]]; then module use <path>/$MPI/modulefiles module load hpcx export OMPI_FC=ifort export MPIFC=mpif90 export WHICHMPI=openmpi fi cd src make clean make -j 16 |
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