cp2k 编译安装教程

ゝ一世哀愁。 2022-05-16 12:09 241阅读 0赞

## 简介 ##

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW.

链接：[官网地址][Link 1]，[下载地址][Link 2]

## 编译环境 ##

cp2k 支持 multi-threading, MPI, and CUDA

单线程版本只需要串行编译器即可，多线程版本需要编译器支持例如-fopenmp参数，MPI版本需要MPI编译器，CUDA版本需要CUDA编译器。

本文仅介绍前两种，针对CUDA的编译暂略。

设置编译环境举例：

# 设置intel编译器环境
    source /opt/intel/composer_xe_2013.0.079/bin/iccvars.sh intel64
    source /opt/intel/composer_xe_2013.0.079/bin/ifortvars.sh intel64
    source /opt/intel/composer_xe_2013.0.079/mkl/bin/mklvars.sh intel64
    # 设置mpi编译环境
    export PATH=/usr/local/mpi-intel2013/bin:$PATH  
    export LD_LIBRARY_PATH=/usr/local/mpi-intel2013/lib:$LD_LIBRARY_PATH

## 一些依赖库 ##

### BLAS/LAPACK ###

使用Intel编译器，直接用MKL库即可。

### LIBINT ###

Libint is a software stack for computing integrals used in molecular quantum mechanics.

# 下载:https://sourceforge.net/projects/libint/files/v1-releases/
    ./configure CC=icc CXX=icpc FC=ifort \
      --prefix=$HOME/software/libint-1.1.5 --enable-deriv make
    make install

### LIBXC ###

Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by all the ETSF codes and also other codes.

# 下载：http://octopus-code.org/wiki/Libxc:download
    tar zxvf libxc-2.2.3.tar.gz
    cd libxc-2.2.3
    ./configure CC=icc CXX=icpc FC=ifort --prefix=$HOME/libxc/2.2.3
    make
    make install

## 编译cp2k ##

tar zxvf cp2k-4.1.tar.gz
    cd cp2k-4.1
    
    # 因为用的是mpich，所以修改mpi的编译命令
    sed -i "s/mpiicpc/mpicxx/g" arch/Linux-x86-64-intel-mic.psmp 
    sed -i "s/mpiicc/mpicc/g" arch/Linux-x86-64-intel-mic.psmp
    sed -i "s/mpiifort/mpif90/g" arch/Linux-x86-64-intel-mic.psmp
    
    cd makefiles/
    make -j 12 ARCH=Linux-x86-64-intel-host \
      VERSION=popt \
      LIBINTROOT=$HOME/software/libint/1.1.5 \
      LIBXCROOT=$HOME/software/libxc/2.2.3 \
      MKL_STATIC=2

说明：

<table> 
 <thead> 
  <tr> 
   <th>参数</th> 
   <th>含义</th> 
  </tr> 
 </thead> 
 <tbody> 
  <tr> 
   <td>-j 12</td> 
   <td>用 12 个核同时编译</td> 
  </tr> 
  <tr> 
   <td>ARCH=Linux-x86-64-intel-host</td> 
   <td>指定ARCH为linux系统，x86_64架构，用intel编译器</td> 
  </tr> 
  <tr> 
   <td>VERSION=popt</td> 
   <td>指定为mpi版本</td> 
  </tr> 
  <tr> 
   <td>LIBINTROOT=$HOME/software/libint/1.1.5</td> 
   <td>给出libint路径，不给出则不支持该库</td> 
  </tr> 
  <tr> 
   <td>LIBXCROOT=$HOME/software/libxc/2.2.3</td> 
   <td>给出libxc路径，不给出则不支持该库</td> 
  </tr> 
  <tr> 
   <td>MKL_STATIC=2</td> 
   <td>选择动态MKL库的支持</td> 
  </tr> 
 </tbody> 
</table>

备注：  
1. 可以依据需求编译各种版本：  
\- sopt 串行  
\- ssmp 多线程  
\- popt mpi版本  
\- psmp mpi+多线程  
2. 网络上有一个非常详细的教程，可以参考：  
\- [cp2k4.x-5.x 最新多进程并行版(host.popt版)超详细完美安装教程][cp2k4.x-5.x _host.popt]

我的个人网站：[传送门][Link 3]

[Link 1]: https://www.cp2k.org/
[Link 2]: https://github.com/cp2k/cp2k/releases
[cp2k4.x-5.x _host.popt]: http://www.doc88.com/p-3147489674051.html
[Link 3]: http://mrzhenggang.com