环境要求

CPU

鲲鹏920处理器

毕昇编译器和Hyper MPI

24.0.RC1

https://www.hikunpeng.com/developer/hpc/hpckit-download

CP2K

7.1

https://github.com/cp2k/cp2k/releases/tag/v7.1.0

LIBINT

2.6.0

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

LIBXC

4.3.4

https://www.abinit.org/fallbacks

FFTW

3.3.8

https://www.cp2k.org/static/downloads/

LAPACK

3.8.0

https://www.cp2k.org/static/downloads/

ScaLAPACK

2.1.0

https://www.cp2k.org/static/downloads/

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://github.com/boostorg/boost/archive/refs/tags/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

OPENSSL

1.1.1l

https://www.openssl.org/source/openssl-1.1.1l.tar.gz

测试算例

H2O-256.inp

软件自带测试算例：cp2k-7.1.0/benchmarks/QS/。

openEuler

openEuler 21.03

https://repo.openeuler.org/openEuler-21.03/

Kernel

4.14.0-115

包含在操作系统镜像中。