下載源碼包此處為 cp2k6.1，本文編譯方法和 cp2k 7.1 通用，cp2k7.1 安裝時所需依賴包都是從 github 下載，比較慢，也容易下載出錯，cp2k6.1 沒有這種情況。
cd /opt#
wget https://github.com/cp2k/cp2k/releases/download/v6.1.0/cp2k-6.1.tar.bz2#
解壓 cp2k
tar -xvf cp2k-6.1.tar.bz2#
安裝 cp2k
cd /opt/cp2k-6.1/tools/toolchain#
./install_cp2k_toolchain.sh#
如果有報錯可能 mpich 的環境衝突，在線安裝 mpich
yum install mpich-*#
安裝完成後出現以下
Now copy:
cp /opt/cp2k-6.1/tools/toolchain/install/arch/* to the cp2k/arch/ directory
To use the installed tools and libraries and cp2k version
compiled with it you will first need to execute at the prompt:
source /opt/cp2k-6.1/tools/toolchain/install/setup
To build CP2K you should change directory:
cd cp2k/makefiles/
make -j 8 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp"
按照提示安裝
cp -r /opt/cp2k-6.1/tools/toolchain/install/arch/ /opt/cp2k-6.1/arch/
source /opt/cp2k-6.1/tools/toolchain/install/setup
cd /opt/ cp2k-6.1/makefiles/
make -j 8 ARCH=local VERSION= "popt "
等待編譯安裝完成
生成的文件在 /opt/cp2k-6.1/exe/local
cp2k.popt 這個就是生成可執行文件
添加環境變量
export PATH=/opt/cp2k-6.1/exe/local:$PATH#
測試算例