Advanced use of LAMMPS, Part 1

Julien Sindt & Stephen Farr
31 March 2022

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.

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.

Видео Advanced use of LAMMPS, Part 1 канала ARCHER2 HPC