This lesson provides an overview of some more advanced techniques and uses of LAMMPS. Specifically, we will be discussing:

• Measuring and improving LAMMPS performance
  • Strong vs weak scaling for a range of systems
  • Smarter domain decomposition
  • Accelerators and what they do
• Using LAMMPS with Python
• Analysing systems through reruns
• Advanced sampling methods with a focus on replica exchange

• Target Audience:

For this lesson, we expect attendees to be familiar with LAMMPS. We will not be covering how to prepare and run a parallel LAMMPS simulation (and we will assume that all attendees know how to do this already). This lesson is aimed at anyone who:

• has experience using bash (or any other shell)
• has experience running LAMMPS on multiple processors
• would like to learn more about some of the LAMMPS functionalities stated above
• would like to learn more about tricks and methods for getting LAMMPS to perform efficiently.