Use Au-Si MEAM Potential in LAMMPS

Use Au-Si MEAM Potential in LAMMPS

Yanming wang, Seunghwa Ryu and Wei Cai

June, 2012

This tutorial explains how to use Au-Si MEAM potential in LAMMPS on a cluster like mc2. It starts with the installation of LAMMPS on mc2, then talks about the compiling of the Au-Si MEAM potential. This tutorial also includes a test case to make sure the result from LAMMPS with this MEAM potential is consistent with that from MD++.

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Installing LAMMPS on mc2

LAMMPS is a classical molecular dynamics code for large-scale atomic/molecular massively parallel simulation. On mc2, you can get LAMMPS from our SVN server using the following commands.

mkdir Codes
cd Codes
mkdir LAMMPS.svn
cd LAMMPS.svn
svn co https://micro.stanford.edu/svn/LAMMPS/ ./

Typing the following SVN command from within the "LAMMPS.svn" directory, you can update your LAMMPS package.

svn update

Compiling MEAM potential in LAMMPS

First, you need to download the fftw.tar.gz and upload this archive file to your account on mc2. In your home directory, make a new folder named usr, then type the following command.

cd ~usr/
tar -zxvf fftw.tar.gz