\(\renewcommand{\AA}{\text{Å}}\)

4. Information for Developers

This section describes the internal structure and basic algorithms of the LAMMPS code. This is a work in progress and additional information will be added incrementally depending on availability of time and requests from the LAMMPS user community.

A discussion of software engineering methods applied to LAMMPS over time and a general outline of the design and maintenance approach by the LAMMPS developers can be found in the paper LAMMPS: A Case Study For Applying Modern Software Engineering to an Established Research Software Package, <https://doi.org/10.5281/zenodo.17117558> in USRSE’25 conference proceedings.

• 4.1. Source files
• 4.2. Class topology
• 4.3. Code design
• 4.4. Parallel algorithms
• 4.5. Accessing per-atom data
• 4.6. Communication patterns
• 4.7. How a timestep works
• 4.8. Writing new styles
• 4.9. Notes for developers and code maintainers
• 4.10. Notes for updating code written for older LAMMPS versions
• 4.11. Writing plugins
• 4.12. Adding tests for unit testing
• 4.13. C++ base classes
• 4.14. Platform abstraction functions
• 4.15. Utility functions
• 4.16. Special Math functions
• 4.17. Tokenizer classes
• 4.18. Argument parsing classes
• 4.19. File reader classes
• 4.20. Memory pool classes
• 4.21. Eigensolver functions
• 4.22. Communication buffer coding with ubuf
• 4.23. Internal Styles
• 4.24. Use of distributed grids within style classes