How to modify LAMMPS: from the prospective of a particle method researcher

Andrea Albano, Eve le Guillou, Antoine Danzé, Irene Moulitsas, Iwan H. Sahputra, Amin Rahmat, Carlos Alberto Duque-Daza, Xiaocheng Shang, Khai Ching Ng, Mostapha Ariane, Alessio Alexiadis

Research output: Contribution to journalArticlepeer-review

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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.
Original languageEnglish
Article number30
Number of pages57
Issue number2
Early online date13 Jun 2021
Publication statusPublished - 13 Jun 2021

Bibliographical note

Funding Information:
Funding: This work was supported by the US office of Naval Research Global (ONRG) under NICOP Grant N62909-17-1-2051.

Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.


  • particle method
  • discrete multiphysics
  • Particle method
  • Discrete multiphysics

ASJC Scopus subject areas

  • Engineering(all)
  • Energy(all)
  • Chemical Engineering(all)


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