cp2k 编译安装教程

最新推荐文章于 2025-06-27 01:18:40 发布

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#cp2k #编译 #教程 #方法

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，下载地址

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：

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