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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:

load intel_mpi/2019.5.281
load intel_compiler/2019.5.281
load 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:

wget https://github.com/cp2k/cp2k/archive/refs/tags/v8.2.0.tar.gz

untar it

tar zxf v8.2.0.tar.gz

and go to the cp2k directory

cd 
cd cp2k-8.2.0

Compile †

Change directory to tools/toochain and execute

./install_cp2k_toolchain.sh

Type

./install_cp2k_toolchain.sh --help

to see available options.