- 追加された行はこの色です。
- 削除された行はこの色です。
* Installation [#e9ebc310]
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 [#kbeacc16]
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 [#zc451e6d]
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 [#x566d800]
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
git clone -b support/v8.2 https://github.com/cp2k/cp2k.git cp2k-8.2
and go to the cp2k directory
cd
cd cp2k-8.2.0
cd cp2k-8.2
** Compile [#m07073ef]
Change directory to tools/toochain and execute
./install_cp2k_toolchain.sh
Type
./install_cp2k_toolchain.sh --help
to see available options.