Abstract
LAMMPS is a powerful simulator originally developed for molecular dynamics that, today, also accounts for other particle-based algorithms such as DEM, SPH, or Peridynamics. The versatility of this software is further enhanced by the fact that it is open-source and modifiable by users. This property suits particularly well Discrete Multiphysics and hybrid models that combine multiple particle methods in the same simulation. Modifying LAMMPS can be challenging for researchers with little coding experience. The available material explaining how to modify LAMMPS is either too basic or too advanced for the average researcher. In this work, we provide several examples, with increasing level of complexity, suitable for researchers and practitioners in physics and engineering, who are familiar with coding without been experts. For each feature, step by step instructions for implementing them in LAMMPS are shown to allow researchers to easily follow the procedure and compile a new version of the code. The aim is to fill a gap in the literature with particular reference to the scientific community that uses particle methods for (discrete) multiphysics.
Highlights
LAMMPS, acronym for Large-scale Atomic/Molecular Massively Parallel Simulator, was originally written in F77 by Steve Plimpton [1] in 1993 with the goal of having a large-scale parallel classical Molecular Dynamic (MD) code
Particle methods are very versatile and can be applied in a variety of applications, ranging from modelling of molecules to the simulation of galaxies. Their power is even amplified when they are coupled together within a discrete multiphysics framework. This versatility matches well with LAMMPS, which is a particle simulator, whose open-source code can be extended with new functionalities
Modifying LAMMPS can be challenging for researchers with little coding experience and the available support material on how to modify LAMMPS is either too basic or too advanced for the average researcher
Summary
LAMMPS, acronym for Large-scale Atomic/Molecular Massively Parallel Simulator, was originally written in F77 by Steve Plimpton [1] in 1993 with the goal of having a large-scale parallel classical Molecular Dynamic (MD) code. Since the initial release LAMMPS has been improved and expanded by many researchers who implemented many mesh-free computational methods such as Perydynamics, Smoothed particle hydrodynamics (SPH), Discrete Elemet Method (DEM) and many more [2,3,4,5,6,7,8,9,10,11]. The aim of this work is to provide several step-by-step examples with increasing level of complexity that can fill the gap in the middle to help and encourage researchers to use LAMMPS for discrete multiphysics and expand it with new adds on to the code that could fit their needs.
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