lammps_education_reaxff_win

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lammps (windows 11 (64 bit))

Installation (Lammps)

1. LAMMPS Windows Installer Repository (http://packages.lammps.org/windows.html) -> LAMMPS Binaries Repository: ./legacy/admin/64bit (https://rpm.lammps.org/windows/legacy/admin/64bit/index.html)
2. LAMMPS-64bit-22Dec2022-MSMPI-admin.exe (https://rpm.lammps.org/windows/legacy/admin/64bit/LAMMPS-64bit-22Dec2022-MSMPI-admin.exe)

• LAMMPS Windows Installer Repository -> legacy -> admin -> 64bit -> LAMMPS-64bit-22Dec2022-MSMPI-admin.exe

Microsoft MPI

1. Microsoft MPI v10.1.2 (https://www.microsoft.com/en-us/download/details.aspx?id=100593)

Gnuplot, Ovito and Python3

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

Python3 (installation) on PowerShell

1. python3
2. python3 -m pip install numpy

Usage (MS-MPI version)

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

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plot the temperature of each atom

• MSMPI_heat_map version file

1. *.cfg -> Ovito -> (upper right) Add modification...
2. Color coding -> Input property: f_ave_tempatom
3. (click) Adjust range

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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

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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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MOES (Multi-Objective Evolution Strategy)

• MOES (reaxff): https://apps.dtic.mil/sti/tr/pdf/ADA612711.pdf
• MOES (github): https://github.com/MaOEA/MMO-MOES
• https://www.researchgate.net/profile/Mark-Tschopp/publication/271847845_Understanding_and_Automating_the_Design_Aspects_of_Interatomic_Potential_Design/links/54d4b4750cf2464758063066/Understanding-and-Automating-the-Design-Aspects-of-Interatomic-Potential-Design.pdf

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