ARCHER2 workshop: Introduction to LAMMPS
7 October 2024
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a versatile classical molecular dynamics software package developed by Sandia National Laboratories and by its wide user-base.
LAMMPS was originally developed as closed source software in the 1990s, but was moved to an open source license in 2004, and its use has exploded since then. Much of the current functionality added to LAMMPS since 2004 has been created by its users.
It focuses on materials simulations, and includes potentials for solid-state materials like metals and semiconductors, for soft-matter like bio-molecules and polymers, and for coarse-grained systems (where a simulated "particle" represents a large number of atoms or molecules).
LAMMPS has been developed with high performance computing in mind, and its parallel efficiency is very good, provided the system being run is large enough to take advantage of the available resources. As accelerator cards, for example, GPUs, were being developed, LAMMPS has added ways to use these accelerators to speed-up its simulations.
The "Introduction to LAMMPS" course that we will run on the 17th of October will cover the basics of how to run a simulation. The course is divided in two parts. In the first part we will start by using an already-made input to launch a Lennard-Jones fluid simulation in LAMMPS and we'll briefly analyse the output information. Then we will cover all the major commands needed to set up a simulation and how to output useful information.
In the second part we will cover how to interpret the information in LAMMPS output files, how to restart a simulation from a checkpoint file, how to calculate time-dependent properties during a simulation, and how to do data post-processing using LAMMPS.
Finally, we will cover the accelerators that are available in LAMMPS, and how they can be used to speed up simulations.
This course is aimed primarily at PhD students and early career PDRAs who are interested in running molecular dynamics simulations using LAMMPS, but everyone is welcome. The course will not cover the science behind molecular dynamics simulations (in particular, what potentials to use when, and how they're calculated), but some basic context behind the major concepts will be given.
Further information
Introduction to LAMMPS, online 17 October 2024, 10:00–16:30:
https://www.archer2.ac.uk/training/courses/241017-lammps/
