junzhoux/lammps_education_reaxff_win

lammps_education_reaxff_win

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lammps (windows 10 (64 bit))

Installation

1. LAMMPS Windows Installer Repository (http://packages.lammps.org/windows.html) > "their own download area" > ”64bit" (https://rpm.lammps.org/windows/admin/64bit/index.html)
2. LAMMPS-64bit-18Jun2019.exe (https://rpm.lammps.org/windows/admin/64bit/LAMMPS-64bit-18Jun2019.exe)

gnuplot and Ovito

• gnuplot（http://www.gnuplot.info/） http://www.yamamo10.jp/yamamoto/comp/gnuplot/inst_win/index.php
• Ovito（https://www.ovito.org/windows-downloads/）

Usage (basic, advance, surface, cluster, gcmc and tutorial)

1. click run.bat
2. cfg folder > click *.cfg

Multi-core calculation

1. see parallel directory

ffield.reax file

1. see potentials directory

References

• [IR1] [lammps-users] Script for calculating IR spectra https://lammps.sandia.gov/threads/msg64502.html calc-ir-spectra-from-lammps https://github.com/EfremBraun/calc-ir-spectra-from-lammps
• [P1] http://kiff.vfab.org/ http://kiff.vfab.org/reax potentials folder are getting from above URL.

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