LAMMPS
Large-scale Atomic/Molecular Massively Parallel Simulator
Computing Applications (HPC) Academic / non-commercial (Partial)
About
A molecular dynamics engine for scalable simulations of materials and polymers. Supports a wide variety of force fields, potentials, and simulation methods.
Key Features
- Potentials: LJ, EAM, Tersoff, ReaxFF, AIREBO
- Ensembles: NVE, NVT, NPT, NPH
- GPU: CUDA, OpenCL, Kokkos
- Parallelization: MPI, OpenMP
Skills
MCP skills available for LAMMPS, callable from AI workflows and the Paramus chat:
- Acceptable Ranges — Get LAMMPS acceptable parameter ranges
- Capabilities — Get LAMMPS capabilities and supported features
- Changelog — Get LAMMPS module version history and changes
- Citation — Get LAMMPS citation information
- History — Get LAMMPS prediction history
- Info — Get LAMMPS module information and capabilities
- Kernel Execute — Execute LAMMPS command in shell session
- Kernel List — List active LAMMPS shell sessions
- Kernel Start — Start interactive shell session in LAMMPS Docker container
- Kernel Stop — Stop LAMMPS shell session
- Methods — Get list of available LAMMPS RPC methods
- Minimize — Perform energy minimization to relax atomic positions.
- Npt — Run NPT molecular dynamics (isothermal-isobaric ensemble).
- Nve — Run NVE molecular dynamics (microcanonical ensemble).
- Nvt — Run NVT molecular dynamics (canonical ensemble).
- Performance — Get LAMMPS performance metrics
- Version — Get LAMMPS program version from Docker container
Browse the full LAMMPS skill documentation
Academic/non-commercial license applies.
Citation
Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics. J. Comput. Phys. 117, 1-19 (1995). DOI:10.1006/jcph.1995.1039
Frequently Asked Questions
What is LAMMPS?
LAMMPS is a computing applications (hpc) application available in the Paramus App Store. A molecular dynamics engine for scalable simulations of materials and polymers. Supports a wide variety of force fields, potentials, and simulation methods.
What license does LAMMPS require?
LAMMPS is distributed under the Academic / non-commercial (Partial) license. Commercial use may require a separate license. License compliance is verified during Paramus OS registration.
How do I install LAMMPS?
LAMMPS is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select LAMMPS for one-click deployment.
What are the key features of LAMMPS?
Key features of LAMMPS include: Potentials: LJ, EAM, Tersoff, ReaxFF, AIREBO; Ensembles: NVE, NVT, NPT, NPH; GPU: CUDA, OpenCL, Kokkos; Parallelization: MPI, OpenMP.
What type of application is LAMMPS?
LAMMPS belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does LAMMPS run on?
LAMMPS runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can LAMMPS be automated or integrated with AI workflows?
Yes. LAMMPS is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite LAMMPS in publications?
The recommended citation for LAMMPS is: Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics. J. Comput. Phys. 117, 1-19 (1995). DOI:10.1006/jcph.1995.1039