Citing LAMMPS publications

LAMMPS

The following CPC paper is the canonical reference to use for citing LAMMPS. It gives an overview of the code including its parallel algorithms, design features, performance, and brief highlights of many of its materials modeling capabilities. If you wish, you can also mention the URL of the LAMMPS website in your paper.

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in ’t Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, S. J. Plimpton, Comp. Phys. Comm. 271 (2022) 108171, doi:10.1016/j.cpc.2021.108171.

BibTeX for LAMMPS

@Article{LAMMPS,
  author = "A. P. Thompson and H. M. Aktulga and R. Berger and
     D. S. Bolintineanu and W. M. Brown and P. S. Crozier and
     P. J. in 't Veld and A. Kohlmeyer and S. G. Moore and T. D. Nguyen and
     R. Shan and M. J. Stevens and J. Tranchida and C. Trott and S. J. Plimpton",
  title = "{LAMMPS} - a flexible simulation tool for
     particle-based materials modeling at the
     atomic, meso, and continuum scales",
  journal = "Comp. Phys. Comm.",
  volume =  "271",
  pages =   "108171",
  year =    "2022",
  doi = "10.1016/j.cpc.2021.108171"
}

Original reference

This earlier JCP paper was the original citation for LAMMPS. You can cite it if you want to refer to the parallel spatial-decomposition strategy LAMMPS still uses:

Fast Parallel Algorithms for Short-Range Molecular Dynamics, S. Plimpton, J. Comp. Phys. 117, 1-19 (1995), abstract.

LAMMPS-GUI

LAMMPS-GUI is the companion program to LAMMPS and builds on the LAMMPS C-language library interface. It is deeply integrated with LAMMPS and its online documentation and recommended for learning and teaching LAMMPS since it is also integrated with the canonical collection of LAMMPS tutorials. Please cite:

LAMMPS-GUI: A Cross-Platform Graphical Tool to Learn and Explore Molecular Dynamics with LAMMPS. A. Kohlmeyer, Journal of Open Source Software, 11(126), 11185, (2026)

BibTeX for LAMMPS-GUI

@article{lammps_gui_joss,
   author       = {Kohlmeyer, Axel},
   title        = {{LAMMPS-GUI}: A Cross-Platform Graphical Tool to
                    Learn and Explore Molecular Dynamics with {LAMMPS}},
   journal      = {Journal of Open Source Software},
   publisher    = {The Open Journal},
   year         = {2026},
   volume       = {11},
   number       = {126},
   pages        = {11185},
   doi          = {10.21105/joss.11185},
   url          = {https://joss.theoj.org/papers/10.21105/joss.11185},
}

Citing specific features

Many capabilities within LAMMPS were implemented by people who wrote papers about their work. If you use their feature in your simulations and write your own paper, we highly recommend you cite their work specifically.

When you run LAMMPS and use a citeable feature, a message is printed to the screen and logfile. A log.cite file is also output, which gives a BibTeX form of the corresponding citation.