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• CP2K_tutorial/install へ行く。
  • 1 (2021-10-23 (土) 10:43:10)
  • 2 (2021-10-23 (土) 13:37:47)
  • 3 (2023-01-23 (月) 11:56:57)

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#author("2023-09-26T17:30:56+09:00","default:StatE","StatE")
* 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
 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 [#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.