UTK MSE 614 Course Website

University of Tennessee
Department of Materials Science & Engineering

MSE 614 Course Website

Modeling & Simulation in Materials Science & Engineering: Classical Mechanics
Department of Materials Science & Engineering
University of Tennessee at Knoxville

Examples of LAMMPS Input Files

Lennard-Jones Fluid
1. Lennard-Jones Fluid
  - LAMMPS Input File
  - No Input Configuration File Necessary
2. Lennard-Jones Fluid, binary, unmixed original configuration
  - LAMMPS Input File
  - No Input Configuration File Necessary
3. Lennard-Jones Fluid, binary, mixed original configuration
  - LAMMPS Input File
  - No Input Configuration File Necessary
4. Lennard-Jones Fluid, binary, w/ input configuration file
  - LAMMPS Input File
  - Input Configuration File

Block Averaging (Lennard-Jones)
1. Block Averaging of total, potential and kinetic energy - simple example
  - input file (zipped archive)
2. Block Averaging of total, potential and kinetic energy - multiple examples
  - input files (zipped archive)

BCC Fe (Embedded Atom Method)^*
1. Single Point Energy Calculation (No MD simulation)
  - README File
  - LAMMPS Input File
  - EAM Potential Input File
  - No Input Configuration File Necessary
2. Single Point Energy Calculation w/ Input Lattice Constant (No MD simulation)
  - README File
  - LAMMPS Input File
  - EAM Potential Input File
  - No Input Configuration File Necessary
3. Series of Single Point Energy Calculation (No MD simulation)
  - README File
  - bash script
  - EAM Potential Input File
  - No Input Configuration File Necessary
4. Find Lattice Parameter that Minimizes Energy, followed by MD simulation
  - README File
  - LAMMPS Input File
  - EAM Potential Input File
  - No Input Configuration File Necessary
^*The Fe (EAM) examples were modified or created by Marshall McDonnell (Feb., 2016)

Ethane (OPLS-aa)
1. Single Ethane Molecule
  - zipped archive
2. System of Ethane Molecules
  - zipped archive

Ethane (OPLS-aa) (r-ReSPA)
1. System of Ethane Molecules
  - zipped archive

Ethane (OPLS-aa) (r-ReSPA) (NVT & NpT)
1. System of Ethane Molecules
  - NVT (zipped archive)
  - NpT (slow) (zipped archive)
  - NpT (fast) (zipped archive)

Carbon Dioxide (rigid)
1. Single Rigid Carbon Dioxide Molecule
  - input and configuration files (zipped archive)
2. System of Rigid Carbon Dioxide Molecules
  - input and configuration files (zipped archive)

Self-Diffusion Coefficients
1. Complete Example for Self-Diffusion and Exponents from LAMMPS
  - Includes readme.txt file
  - LAMMPS input file
  - FORTRAN source code for calculation of self-diffusivity
  - Excel file for checking and plotting
  - input file and code (zipped archive)

Radial Distribution Function
1. Complete Example for Radial Distribution Functions from LAMMPS
  - Includes readme.txt file
  - LAMMPS input file
  - FORTRAN source code for calculation of RDF
  - Excel file for checking and plotting
  - input file and code (zipped archive)

Contact: Instructor
Link: Course Homepage