首先,你需要准备纯金属的相关参数,如原子类型、晶格常数等。这些信息通常可以从材料数据库中获取,或者通过文献调研得到。 2. 编写LAMMPS输入脚本 接下来,你需要编写一个LAMMPS输入脚本来设置模拟的初始条件。以下是一个简单的示例脚本,用于模拟一个立方晶格的纯金属系统: lammps # LAMMPS input script for calculating
方法一,平衡态分子动力学(EMD),利用的是Green-Kubo方法对计算的相关物理量做卷积得到热导率: LAMMPS 脚本来自安装包中example/KAPPA/in.heatflux如下: # sample LAMMPS input script for thermal conductivity of liquid LJ # Green-Kubo method via compute heat/flux and fix ave/correlate # settings variable ...
Typically, this command is used at the very beginning of an input script.这个指令设定模拟的格式,它决定了在输入脚本文件和数据文件以及在屏幕上显示的输出物,日志文件和垃圾文件中所有的单元格式。典型的是,它经常用于输入脚本的开头 For stylelj, all quantities are unitless. Without loss of generality, ...
Pull requests36 Actions Projects3 Security Insights Additional navigation options New issue Closed Summary The full regression test shows errors when running several example input scripts. LAMMPS Version and Platform LAMMPS build info: OS: Linux "CentOS Linux 8" 4.18.0-305.3.1.el8.x86_64 x86_64 ...
External routines/libraries:LAMMPS Subprograms used:create_rbc_with_water (MATLAB), bond_harmonic1 (C++), in_example (LAMMPS input script).doi:10.1016/j.cpc.2016.09.018Fu, S.-PPeng, ZYuan, HKfoury, RYoung, Y.-NElsevier B.V.Computer Physics Communications...
add example script for removing center of mass velocities from per-chunk stress compute. (Tyler Collins, San Diego Stat) PR#4405 Warn about future C++17 standard and CMake 3.20 requirements and about packages or features that will become CMake-only or be removed entirely after the next stable...
Thiscommandsetsthestyleofunitsusedforasimulation.Itdeterminestheunitsofallquantitiesspecifiedintheinputscriptanddatafile,aswellasquantitiesoutputtothescreen,logfile,anddumpfiles.Typically,thiscommandisusedattheverybeginningofaninputscript.这个指令设定模拟的格式,它决定了在输入脚本文件和数据文件以及在屏幕上显示的输出...
When this command appears in an input script, LAMMPS enters a loop to wait on and read messages sent by the driver, which tell it to either return requested data or invoke a simulation, e.g. run dynamics or perform energy minimization. As an example, a Monte Carlo (MC) driver code ...
可以先把安装目录下的example里的例子先跑一遍，参考例子脚本中的命令，一个一个在官方manual里面找对应...
lammps matlab-toolbox mechanics soft-matter multiscale-simulation lammps-python-interface multiscale-modeling lammps-script food-engineering Updated Feb 1, 2025 HTML Riaz-404 / LAMMPS-HEA-tensile-script Star 1 Code Issues Pull requests LAMMPS input script for uniaxial tensile simulation of High...