Advanced use of LAMMPS

Wednesday 17 Jan 2024, 09:30 → 16:30 UTC

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.
• Running LAMMPS from Python.
• Analysing systems through reruns.
• Advanced sampling methods with a focus on replica exchange.

 

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.
• 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.

 

More info/ register: https://www.archer2.ac.uk/training/courses/240117-advanced-lammps/