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Citing LAMMPS

QuickMDSim is a job runner. The science engine is LAMMPS. If you publish work you ran here, cite LAMMPS — not us as the simulator.

QuickMDSim hosts and runs LAMMPS. We did not write that code. A paper, thesis, or SI that used this service should cite LAMMPS the way the developers ask, name the binary version, and cite any potential you imported.

Official how-to-cite: lammps.org/about/citing and docs.lammps.org/Intro_citing.html.

Canonical paper

The LAMMPS developers say a project that uses LAMMPS as the simulation engine should cite this paper, and may also mention https://www.lammps.org/.

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, LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, Comp. Phys. Comm. 271 (2022) 108171. doi:10.1016/j.cpc.2021.108171 

@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"
}

Version we run

Jobs on QuickMDSim run LAMMPS 17 Apr 2024 (patch_17Apr2024). That is a feature/patch release, not the current official stable. Cite the code version next to the paper so a reader can match your log banner.

We compile the official tarball with CMake. Packages in the image: MOLECULE, COLLOID, KSPACE, MANYBODY, DIPOLE, plus JPEG and FFmpeg. No source patches. Not compiled: ReaxFF, MEAM, GPU, KOKKOS, ML potentials.

Optional older reference

Cite the 1995 paper if you specifically discuss the parallel spatial decomposition LAMMPS still uses:

S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J. Comp. Phys. 117, 1–19 (1995). doi:10.1006/jcph.1995.1039

Feature and potential citations

Many pair styles, fixes, and potential files have their own papers. LAMMPS prints those reminders to the screen/log and writes log.cite (BibTeX) when a citeable feature runs. That file is uploaded with the rest of the job outputs — download it from Outputs and paste what you actually used.

Interatomic potentials we host are a convenience catalog, not a license grant. Cite the paper on the card. Details: Potential library.

License and attribution

  • LAMMPS is an open-source code from Sandia National Laboratories and the LAMMPS developers, distributed under the GNU GPL version 2.
  • Copyright (2003) Sandia Corporation. Under Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software.
  • QuickMDSim is not affiliated with, endorsed by, or part of Sandia or the LAMMPS developers. The name LAMMPS belongs to that project.
  • We do not re-publish the LAMMPS manual. Command pages stay at docs.lammps.org (GPLv2 docs).
  • The runner also links FFmpeg and libjpeg under their own licenses. Those are build options, not a grant from us.

More on the license: LAMMPS open-source license. Questions about this page: arthur@quickmdsim.com.