Introduction to LAMMPS for ACES

Overview

Instructor: Andrew Palughi

Time: Tuesday, October 4 1:30PM-4:00PM

Location: online using Zoom

Prerequisites: Current ACES account or HPRC account

This short course provides an introduction to atomistic modeling with classical potentials using LAMMPS. During this course, attendees will work through examples modeling bulk and nanomaterials and calculating material properties. This course is intended to give attendees hands on experience using molecular dynamics software available on HPRC systems.

Course Materials

Presentation slides

The presentation slides are available as a downloadable PDF.

  • Introduction to LAMMPS (Fall 2022) PDF

  • Introduction to LAMMPS (Summer 2022) PDF

Agenda

Topics covered include:

  • Visualizing atomic structure
  • Building and modifying atomic structures
  • Computing energies of atomic structure
  • Relaxing atomic structures using energy minimization
  • Running molecular dynamics simulations