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Installing Libint

Procedure

  1. Use PuTTY to log in to the server as the root user.
  2. Run the following command to install the dependency package using Yum:
    yum install gmp-devel.aarch64 libudev* -y
  3. Run the following commands to create the installation directory:
    mkdir -p /path/to/EXTRA
    mkdir -p /path/to/EXTRA/mathlib
  4. Run the following command to decompress the Libint installation package:
    tar -xvf libint-2.6.0.tar.gz
  5. Run the following commands to perform configuration:
    cd libint-2.6.0
    ./autogen.sh
  6. Run the following commands to create a build directory and switch to the directory:
    mkdir build
    cd build
  7. Run the following commands to configure the environment:
    export LDFLAGS="-L/path/to/GMP/gmp-6.2/lib -L/path/to/BOOST/boost_1_72/lib"
    export CPPFLAGS="-I/path/to/BOOST/boost_1_72/include/ -I/path/to/GMP/gmp-6.2/include"
  8. Run the following command to perform configuration:
    ../configure CXX=mpicxx --enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=4 --with-eri-max-am=4,3 --with-eri2-max-am=6,5 --with-eri3-max-am=6,5 --with-opt-am=3 --enable-generic-code --disable-unrolling --with-libint-exportdir=libint_cp2k_lmax4
  9. Run the following command to perform compilation:
    make export
  10. Run the following commands to decompress the libint_cp2k_lmax4.tgz installation package:
    tar -xvf libint_cp2k_lmax4.tgz
    cd libint_cp2k_lmax4
  11. Run the following command to perform configuration:
    ./configure --prefix=/path/to/EXTRA/libint2 CC=mpicc CXX=mpicxx FC=mpifort --enable-fortran --enable-shared
  12. Run the following commands to perform compilation and installation:
    make -j 32
    make install