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

Research output: Contribution to journalArticlepeer-review

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How to modify LAMMPS : from the prospective of a particle method researcher. / Albano, Andrea; le Guillou, Eve; Danzé, Antoine; Moulitsas, Irene; Sahputra, Iwan H.; Rahmat, Amin; Duque-Daza, Carlos Alberto; Shang, Xiaocheng; Ng, Khai Ching; Ariane, Mostapha; Alexiadis, Alessio.

In: ChemEngineering, Vol. 5, No. 2, 30, 13.06.2021.

Research output: Contribution to journalArticlepeer-review

Harvard

Albano, A, le Guillou, E, Danzé, A, Moulitsas, I, Sahputra, IH, Rahmat, A, Duque-Daza, CA, Shang, X, Ng, KC, Ariane, M & Alexiadis, A 2021, 'How to modify LAMMPS: from the prospective of a particle method researcher', ChemEngineering, vol. 5, no. 2, 30. https://doi.org/10.3390/chemengineering5020030

APA

Albano, A., le Guillou, E., Danzé, A., Moulitsas, I., Sahputra, I. H., Rahmat, A., Duque-Daza, C. A., Shang, X., Ng, K. C., Ariane, M., & Alexiadis, A. (2021). How to modify LAMMPS: from the prospective of a particle method researcher. ChemEngineering, 5(2), [30]. https://doi.org/10.3390/chemengineering5020030

Vancouver

Author

Albano, Andrea ; le Guillou, Eve ; Danzé, Antoine ; Moulitsas, Irene ; Sahputra, Iwan H. ; Rahmat, Amin ; Duque-Daza, Carlos Alberto ; Shang, Xiaocheng ; Ng, Khai Ching ; Ariane, Mostapha ; Alexiadis, Alessio. / How to modify LAMMPS : from the prospective of a particle method researcher. In: ChemEngineering. 2021 ; Vol. 5, No. 2.

Bibtex

@article{4dec479b31d04b4ea7ed8c6506c8bc32,
title = "How to modify LAMMPS: from the prospective of a particle method researcher",
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.",
keywords = "LAMMPS, particle method, discrete multiphysics",
author = "Andrea Albano and {le Guillou}, Eve and Antoine Danz{\'e} and Irene Moulitsas and Sahputra, {Iwan H.} and Amin Rahmat and Duque-Daza, {Carlos Alberto} and Xiaocheng Shang and Ng, {Khai Ching} and Mostapha Ariane and Alessio Alexiadis",
year = "2021",
month = jun,
day = "13",
doi = "10.3390/chemengineering5020030",
language = "English",
volume = "5",
journal = "ChemEngineering",
number = "2",

}

RIS

TY - JOUR

T1 - How to modify LAMMPS

T2 - from the prospective of a particle method researcher

AU - Albano, Andrea

AU - le Guillou, Eve

AU - Danzé, Antoine

AU - Moulitsas, Irene

AU - Sahputra, Iwan H.

AU - Rahmat, Amin

AU - Duque-Daza, Carlos Alberto

AU - Shang, Xiaocheng

AU - Ng, Khai Ching

AU - Ariane, Mostapha

AU - Alexiadis, Alessio

PY - 2021/6/13

Y1 - 2021/6/13

N2 - 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.

AB - 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.

KW - LAMMPS

KW - particle method

KW - discrete multiphysics

U2 - 10.3390/chemengineering5020030

DO - 10.3390/chemengineering5020030

M3 - Article

VL - 5

JO - ChemEngineering

JF - ChemEngineering

IS - 2

M1 - 30

ER -