Molecular Dynamics Simulation
Run LAMMPS on Cloud HPC with AI Agents
SimuXAI runs LAMMPS molecular dynamics simulations on managed cloud HPC, with an LLM-based AI agent doing the setup. Describe your material system in plain English — atoms, potential, ensemble, temperature, what you want to measure — and the agent writes the complete LAMMPS input script, launches a massively parallel run on HPC compute, and post-processes trajectories and thermodynamic output automatically.
LLM-generated LAMMPS input scripts
Writing correct LAMMPS input scripts is a craft: units, atom styles, pair styles, fixes, and computes all have to agree. The SimuXAI LAMMPS agent generates consistent input decks from a conversational description, selects appropriate interatomic potentials (Lennard-Jones, EAM, Tersoff, ReaxFF, and more), and validates the script before any compute is spent.
Massively parallel MD on HPC compute
LAMMPS was built for parallel machines, and SimuXAI runs it that way: spatial domain decomposition across many-core cloud HPC nodes with MPI. System size dictates resources automatically — from small equilibration tests to multi-million-atom production runs — and you pay only for compute used.
Automated trajectory analysis
Instead of a pile of dump files, you get processed results: radial distribution functions, mean-squared displacement and diffusion coefficients, stress-strain response, and thermodynamic time series — visualized in the browser with report-ready figures.
LAMMPS capabilities on SimuXAI
Wide range of interatomic potentials: Lennard-Jones, EAM, Tersoff, ReaxFF, and more
NVE, NVT, and NPT ensembles with thermostats and barostats
Energy minimization and equilibration workflows
Massively parallel domain decomposition on cloud HPC
Radial distribution functions, MSD, and thermodynamic time series
Trajectory visualization and analysis without local tooling
Frequently asked questions
Can I run LAMMPS in the cloud without my own cluster?
Yes. SimuXAI executes LAMMPS on managed cloud HPC nodes. There is no cluster to procure, no queue system to learn, and no LAMMPS build to maintain — everything runs from your browser.
Does SimuXAI run LAMMPS in parallel?
Yes. Runs use MPI-based spatial domain decomposition across many-core HPC compute nodes, sized automatically to your system.
Can the AI write my LAMMPS input script?
Yes. An LLM-based agent generates the full input script — units, atom style, potential, fixes, computes, and output settings — from a plain-English description of your material system, then validates and executes it.
Which interatomic potentials are supported?
The standard LAMMPS potential library, including Lennard-Jones, EAM for metals, Tersoff, and reactive force fields such as ReaxFF.