Installation †Below how to build CP2K on ohtaka at ISSP, The University of Tokyo. In this tutorial, I assume that we are going to use CP2K version 8.2.0. Change the file name(s) according to the version you are going to use. Environment †In this tutorial, we are going to use the following modules: intel_mpi/2019.5.281 intel_compiler/2019.5.281 intel_mkl/2019.5.281 To make sure these modules are set, the following commands may be added in ~/.bashrc or ~/.bash_profile. module purge module load intel_mpi/2019.5.281 module load intel_compiler/2019.5.281 module load intel_mkl/2019.5.281 Prep †Let us assume we are going to build the CP2K code in the following location: ~/CP2K/src and in the home directory, make the directory as mkdir -p CP2K/src and go to CP2K/src. Download †In the source directory, execute the following: git clone -b support/v8.2 https://github.com/cp2k/cp2k.git cp2k-8.2 and go to the cp2k directory cd cd cp2k-8.2 Compile †Change directory to tools/toochain and execute ./install_cp2k_toolchain.sh Type ./install_cp2k_toolchain.sh --help to see available options. |