CP2K 的输入文件并不限制为 input.inp, 可以选择任意的名称. 输入文件可以分为多个 block, 每个 block 由多个 section 组成, 每个 section 又可以由多个 keyword 或 subsection 组成. CP2K的所有计算参数都可以在https://manual.cp2k.org/trunk/CP2K_INPUT.html 中找到. 下面按 block 来介绍 CP2K 的输入文件...
set是在這邊下載的https://www.chemiebn.uni-bonn.de ... /software/ssc_basisinput file則是作...
cp2k 使用指导说明书 RUNNING CP2K CALCULATIONS Iain Bethune ***.uk @iainbethune
1.如何理解cp2k的input,介绍一个vim的plungin方便你对input纠错 2.如何通过那可怜的manual准备你的input 3.如何使用regtest文件来测试toy system 4.练习https://www.cp2k.org/exercises 1. 强烈推荐你使用这个vim plugin来规范你的input tools:vim [CP2K Open Source Molecular Dynamics ] cp2k的input非常具有逻...
首先我们先看basic topics里的如何计算能量和力, 这个例子是计算8个硅原子的体系. 当你看这个例子学习脚本的时候, 需要打开manual了解每个关键词的意义. 看完这个例子, 你会了解到整个input文件分为两个大部分. 第一个部分是GLOBAL, 第二个部分是FORCE_EVAL, 而这两个部分又可以划分为很多的子部分, 层层嵌套....
There are some test inputs in the directory cp2k/tests and the next section describes how to run the example inputs. 7 3 Running CP2K The CP2K program is started with the command $ cp2k.sopt input file > output file The start command for the parallel CP2K version depends on ...
The manual with descriptions of all the keywords for the CP2K input file The dashboard to get an overview of the currently tested architectures The Google group to get help if you could not find an answer in one of the previous links Acknowledgements for list of institutions and grants that...
1 read_input *** * ___
CP2K官方workshop视频7-Parallelization, Automatization, Input Magic (Tiziano Müller) 1:03:30 CP2K讲座1-Nanostructures at interfaces, Marcella Iannuzzi (2018) 45:15 CP2K讲座2-Converting petaflops in nanometers and sunlight into electricity 39:36 CP2K讲座3-Preparing to run biomolecular QM_MM simulat...
The manualwith descriptions of all the keywords for the CP2K input file The dashboardto get an overview of the currently tested architectures The Google groupto get help if you could not find an answer in one of the previous links