LAMMPS-GUI Documentation

_images/lammps-gui-banner.png

About LAMMPS-GUI

LAMMPS-GUI is a graphical text editor with syntax highlighting, auto-completion, inline help, and indentation support for LAMMPS input files. It is programmed using the Qt Framework and customized for running, monitoring, and visualizing LAMMPS simulations. It calls LAMMPS directly using the LAMMPS library interface instead of launching an external LAMMPS executable. Therefore it can retrieve and display information from LAMMPS while it is running and immediately display visualizations created by a dump image command in the input.

The primary motivation for implementing LAMMPS-GUI is to facilitate teaching LAMMPS to beginners using only LAMMPS-GUI and to have a consistent behavior across major platforms like Linux, macOS, and Windows. This way one can focus on teaching LAMMPS and avoid having to spend time explaining different tools (for editing inputs, plotting graphs, visualizing systems) on the different platforms. Also, LAMMPS-GUI is fully integrated with a collection of LAMMPS tutorials.

Many of the features in LAMMPS-GUI are useful beyond working on tutorials. For instance, it can streamline the process of prototyping new simulation projects or debugging misbehaving simulations. It also has been found extremely useful in creating, debugging, and tweaking advanced visualizations with LAMMPS using the built-in visualization facility of the dump image command.

LAMMPS-GUI is Copyright (c) 2023 - 2026 by Axel Kohlmeyer, and its source code is distributed under the terms of the GNU General Public License v2.0 or later.

Custom rangeslider widget for Qt written by Hoyoung Lee and distributed under the CeCILL Free Software License.

Lepton library written by Peter Eastman and OpenMM contributors distributed under the MIT License.

The LAMMPS-GUI documentation is available under the Creative Commons Attribution 4.0 International License.

About this document

This document contains the documentation of LAMMPS-GUI and how to compile, install, use, configure, and modify it. Suggestions for new features and reports of bugs are always welcome. You can use the same channels as for LAMMPS itself for that purpose or submit bug reports or pull requests in the LAMMPS-GUI GitHub repository.

This document describes LAMMPS-GUI version 3.1.1.

Test Status of the development branch:

Compile with Qt 6.x Compile on macOS and build DMG Build Documentation in HTML Compile on Windows with MSVC Cross-compile for Windows with MinGW64 Build LAMMPS-GUI as flatpak bundle CodeQL Code Analysis Coverity Scan Build Status

Citing LAMMPS-GUI

If you use LAMMPS-GUI in your work, please cite the following paper in the Journal of Open Source Software:

Kohlmeyer, A. (2026). LAMMPS-GUI: A Cross-Platform Graphical Tool to Learn and Explore Molecular Dynamics with LAMMPS. Journal of Open Source Software, XX(XXX), 11185. https://doi.org/10.21105/joss.11185

or in BibTeX format:

@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       = {XX},
  number       = {XXX},
  pages        = {11185},
  doi          = {10.21105/joss.11185},
  url          = {https://doi.org/10.21105/joss.11185},
}
DOI

Note

The paper is accepted for publication but was not yet published at release time. Volume and issue number are thus currently unknown. The DOI is reserved but is not yet active. It may become available before the next LAMMPS-GUI release.

Also, starting with version 3.0.0 LAMMPS-GUI releases are automatically archived on Zenodo:

@software{lammps_gui_zenodo,
  author       = {Kohlmeyer, Axel},
  title        = {{LAMMPS-GUI}: A Cross-Platform Graphical Tool to
                   Learn and Explore Molecular Dynamics with {LAMMPS}},
  publisher    = {Zenodo},
  doi          = {10.5281/zenodo.21035505},
  url          = {https://doi.org/10.5281/zenodo.21035505},
}
DOI

The Soft Matter collection of tutorials in the Tutorials menu is published in LiveCoMS. Those tutorials teach how to use LAMMPS-GUI as much as how to use LAMMPS, so this publication is a suitable secondary citation:

Gravelle, S., Alvares, C. M. S., Gissinger, J. R., & Kohlmeyer, A. (2025). A Set of Tutorials for the LAMMPS Simulation Package [Article v1.0]. Living Journal of Computational Molecular Science, 6(1), 3037. https://doi.org/10.33011/livecoms.6.1.3037

or in BibTeX format:

@article{lammps_tutorials_2025,
  author={Gravelle, Simon and Alvares, Cecilia M. S. and Gissinger, Jacob R. and Kohlmeyer, Axel},
  title={A Set of Tutorials for the {LAMMPS} Simulation Package [Article v1.0]},
  journal={Living Journal of Computational Molecular Science},
  pages={3037},
  volume={6},
  number={1},
  year={2025},
  month={Sep.},
  url={https://livecomsjournal.org/index.php/livecoms/article/view/v6i1e3037},
  DOI={10.33011/livecoms.6.1.3037}
}

User’s Guide

Programmer’s Guide

This guide provides documentation for developers who want to understand the internals of LAMMPS-GUI or contribute to its development.

AI Generated Content

The initial version of the Programmer’s Guide section was created by the GitHub Copilot Coding Agent and not everything has been carefully checked. It is therefore possible that it contains errors where the LLM has misinterpreted the LAMMPS-GUI source code. If you spot any such errors or inconsistencies, please submit a bug report issue to point them out or – even better – submit a pull request with the necessary corrections.