LAMMPS tutorials

Contact: Mark A. Tschopp, Email me

Please contact me if you have any questions or comments about the tutorials.

Here are a few tutorials to get started using LAMMPS. I have also modified a number of these tutorials and updated with Python routines within Jupyter Notebooks, see my GitHub LAMMPS tutorial website.

LAMMPS tutorials

• LAMMPS Beginner Help
  • This tutorial calculates the cohesive energy and lattice parameter for aluminum (downloaded from the NIST Interatomic Potential Repository).
• LAMMPS Beginner Help 2
  • This tutorial shows how to calculate the cohesive energy as a function of lattice parameter for aluminum.
• LAMMPS Beginner Help 3
  • This tutorial shows how to deform a three-dimensional periodic simulation cell in uniaxial tension for aluminum.
• LAMMPS Beginner Help 4
  • This tutorial shows how to deform a three-dimensional periodic simulation cell in uniaxial compression for aluminum.
• LAMMPS Beginner Help 5
  • This tutorial shows how to generate a Sigma5(310) symmetric tilt grain boundary in aluminum.
• LAMMPS Beginner Help 6
  • This tutorial calculates stresses for the fracture of an iron symmetric tilt grain boundary.
• LAMMPS Beginner Help 8
  • This tutorial calculates the stacking fault energy curve for FCC in LAMMPS.
• LAMMPS Beginner Help 9
  • This tutorial shows how to deform a nanowire in LAMMPS.
• LAMMPS Beginner Help 12
  • This tutorial shows how to simulate the polymer chain behavior in LAMMPS.
• LAMMPS Beginner Help 14
  • This tutorial shows how to construct a relaxed bi-layer for the fcc elements nickel and aluminum.
• LAMMPS Beginner Help 15
  • This tutorial calculates the vacancy formation energy for FCC metals in LAMMPS.
• LAMMPS Beginner Help 16
  • This tutorial calculates the interstitial formation energy for FCC metals in LAMMPS.
• LAMMPS Beginner Help 17
  • This tutorial shows how to calculate the intrinsic stacking-fault energy for FCC metals in LAMMPS.
• Calculating Dislocation Mobility in LAMMPS
  • This tutorial shows how to calculate the dislocation mobility in metals in LAMMPS.

The input decks and the tutorial for beginners to LAMMPS can also be downloaded ('Download GNU tarball') here, or can be viewed online in the LAMMPS Beginner Help.

LAMMPS examples with scripts

• Simple amorphous polymer deformation script
  • Initial amorphous polymer generator used for polyethylene
• Grain Boundary Generation of Al
• Dislocation Nucleation in Single Crystal Al
• Uniaxial Tension in Single Crystal Al
• Uniaxial Compression in Single Crystal Al
• Grain Boundary Generation of Cu
• Grain boundary generation in Mg
• Uniaxial Tension MD deformation of Mg

Video tutorials

A video tutorial and demonstration for running LAMMPS can be found here.

A short introduction and tutorial for LAMMPS can be found in these videos:

• Installation
• Introduction
• The Input File - Part 1
• The Input file - Part 2

External LAMMPS tutorials

• The LAMMPS website also has a page for tutorials and user-contributed input scripts.

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• MaterialModels: Nanoscale