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:

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.

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