A review on mechanical and material characterisation through molecular dynamics using large-scale atomic/molecular massively parallel simulator (LAMMPS)

Abstract

Molecular dynamics (MD) simulation continues to be one of the most advanced tools in a wide range of fields and applications. The motion of atoms or molecules at various temperatures and pressures was analysed and visualised using the MD simulation through large-scale atomic/molecular massively parallel simulator (LAMMPS). This research focuses on a basic introduction to MD, as well as their determination and MD methods. LAMMPS works with a variety of external packages to determine the position of atoms and molecules over time. As the simulation has various procedures such as algorithm to step processing and results, the developers of MD are constantly pushing for the reduction of pre-steps. This classifies the performance competence that should be approached for increased portability of performance on a programmatic level, a key to implementing the solution for various problems that would come from inventors and possibly new research in programming languages.