Official CP2K WebsiteGEEP
Mar 29, 2024 arch Add deepmd to psmp tester Feb 12, 2025 benchmarks benchmarks should not restart (#3944) Feb 6, 2025 ci Use 2-stage dockerfiles for CSCS CI/CD Feb 16, 2025 cmake Use 2-stage dockerfiles for CSCS CI/CD
最直接节约振动分析耗时的做法就是减少副本数（可以同时结合OpenMP方式并行避免CPU浪费，即恰当使用psmp版...
CP2K是运行最快的开源第一性原理材料计算和模拟软件, 可研究上千个原子的大体系, 广泛用于固体、液体、分子、周期、材料、晶体和生物系统的模拟. 它是由马克斯-普朗克研究中心早在2000 年发起的一项用于固体物理研究的项目, 全部代码使用Fortran 2003 写成. 现在它已转由苏黎世联邦理工学院(ETH Zurich)和苏黎世大学...
cp2k安装 # 下载链接 https://github.com/cp2k/cp2k/releases 注:tar.gz安装包make文件有问题$ tar -xf cp2k-2022.1.tar.bz2 $cdcp2k-2022.1/tools/toolchain $ ./install_cp2k_toolchain.sh -h 查看安装参数 $ ./install_cp2k_toolchain.sh --with-intel --with-intelmpi --with-plumed# 在脚本执...
但经过这么多更改后使用./install_cp2k_toolchain.sh安装正常版本的5.1已经是没有任何问题了。经过测试...
CP2k 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 Gauss...
Sample script for running CP2K with H2O-dft-ls.NREP4.inp from H2O-DFT-LS benchmark. Run Script for AMD EPYC™ Processors #!/bin/bash # Loading CP2K build with AOCC spack load cp2k %aocc # The dataset H2O-dft-ls.NREP4 may be downloaded (manually) from the location below wget ht...
在集群上安装了2个版本cp2k,即7.1和8.2版本,写出来记录一下心路历程。在编译过程中使用了intel 2019.0.3版本数学库,故命名为:cp2k-7.1-intelmkl和cp2k-8.2-intelmpi,软件安装路径:/home/xxx/install。 cp2k-7.1-intelmpi编译: 先加载intel和miniconda3 ...
Syntax highlighting in Vim for CP2K input files Vim Script 8 1 1 0 Updated Feb 16, 2025 dbcsr Public DBCSR: Distributed Block Compressed Sparse Row matrix library Fortran 139 GPL-2.0 48 69 (1 issue needs help) 3 Updated Feb 13, 2025 cp2k-input-tools Public Fully validating pure...