How to Modify LAMMPS: From the Prospective of a Particle Method Researcher

Albano, Andrea and Guillou, Eve le and Danzé, Antoine and Moulitsas, Irene and Sahputra, Iwan Halim and Rahmat, Amin and Duque-Daza, Carlos Alberto and Shang, Xiaocheng and Ng, Khai Ching and Alexiadis, Alessio (2021) How to Modify LAMMPS: From the Prospective of a Particle Method Researcher. [UNSPECIFIED]

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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.

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