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.
Requirements:
Participants must bring a laptop with a Mac, Linux, or Windows operating system (not a tablet, Chromebook, etc.) that they have administrative privileges on.
They are also required to abide by the ARCHER2 Code of Conduct.
Timetable:
09:30 - 16:30