One of the most widely used techniques is computational materials science is Molecular Dynamics (commonly referred to as MD) in which Newton’s equations of motion are integrated for collections of particles that interact with each other. While the many-body problem is too complex to solve exactly, MD codes use numerical approaches to the solution of Newton’s equations and MD models are often able to achieve a remarkable level of accuracy to observed phenomena.
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a very popular open-source molecular dynamics code written in C++. Because LAMMPS is particularly well suited to parallelization over many processors, it is a powerful tool for simulating large numbers of atoms or doing many simulations in a high-throughput manner. There is even a python interface to LAMMPS and also a number of libraries that interface with LAMMPS, including pymatgen.
The documentation for LAMMPS is thousands of pages long, but I am putting together a series of posts that detail how to do various simulations in LAMMPS. This is both to help me teach myself how to use LAMMPS and to help other LAMMPS newcomers learn as well. Check back soon for the first post in the series!