环境要求

CPU

鲲鹏920处理器

CP2K

7.1

https://github.com/cp2k/cp2k/archive/v7.1.0.tar.gz

LIBINT

2.6.0

https://github.com/evaleev/libint/archive/v2.6.0.tar.gz

LIBXC

4.3.4

https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz

FFTW

3.3.8

https://www.cp2k.org/static/downloads/fftw-3.3.8.tar.gz

LAPACK

3.8.0

https://www.cp2k.org/static/downloads/lapack-3.8.0.tgz

ScaLAPACK

2.1.0

https://www.cp2k.org/static/downloads/scalapack-2.1.0.tgz

CMake

3.16.4

https://cmake.org/files/v3.16/cmake-3.16.4.tar.gz

GMP

6.2.0

https://gmplib.org/download/gmp/gmp-6.2.0.tar.xz

Boost

1.72

https://boostorg.jfrog.io/artifactory/main/release/1.72.0/source/boost_1_72_0.tar.gz

DBCSR

2.0.1

https://github.com/cp2k/dbcsr/releases/download/v2.0.1/dbcsr-2.0.1.tar.gz

ELPA

2019.05.001

https://www.cp2k.org/static/downloads/elpa-2019.05.001.tar.gz

SPGLIB

1.12.2

https://github.com/spglib/spglib/archive/v1.11.2.1.tar.gz

GSL

2.6

http://mirrors.ustc.edu.cn/gnu/gsl/gsl-2.6.tar.gz

PLUMED

2.5.2

https://www.cp2k.org/static/downloads/plumed-2.5.2.tgz

测试算例

H2O-256.inp

软件自带测试算例。

CentOS

7.6

https://www.centos.org/download/

Kernel

4.14.0-115

包含在操作系统镜像中。