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Main Features

  • YAML YAML-based input

    The entire simulation graph — the sequence of components that make up a run — is defined in a single extended YAML file, with file inclusion and operator overriding to build complex, modular configurations incrementally.

    YAML basics

  • MPI x OpenMP x GPU

    Hybrid parallelism combining MPI with OpenMP or CUDA/HIP, with RCB spatial decomposition. Built with CMake or Spack.

    Build & Install

  • Micro Editor microStamp MiniApp

    A lightweight exaNBody-based mini-app with just the Lennard-Jones and SNAP potentials, for fast benchmarking and for developers integrating new features without building the full exaStamp code.

    microStamp MiniApp

  • Domain & Regions

    General triclinic simulation domains, periodic/mirror boundary conditions, and geometric regions (parallelepipeds, planes, spheres, cylinders, cones) for populating or analyzing subdomains.

    Domain & Regions

  • Particles Features

    Atomic systems, rigid molecules and fully-flexible molecules, defined through the species YAML block (mass, atomic number, charge, molecule grouping), with setters to assign or modify per-particle field values.

    Particles Features

  • Grids Features

    Grid flavors (minimal, multimat, full, mechanics, rigid molecules) control which per-particle fields — charge, virial, quaternion, molecule id, … — are tracked during the simulation, with setters to assign per-cell field values.

    Grids Features

  • Interatomic Potentials

    • Pair potentials (Buckingham, Lennard-Jones, ZBL, tabulated, …)
    • Short- and long-range electrostatics (Coulombic, Ewald, Wolf, reaction-field)
    • Many-body potentials (EAM, MEAM) and machine-learning potentials (SNAP, N2P2, ACE)

    Interatomic Potentials

  • Bonding Potentials

    Intramolecular energy is decomposed into bond, bending, torsion and improper torsion terms, each with its own set of functional forms.

    Bonding Potentials

  • Ensembles & Constraints

    Thermodynamic ensembles (NVE, NVT, NPT), thermostats and barostats, and constraints for straining or restraining the simulation box. (section under construction)

    Ensembles & Constraints