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Installation

HeddleMD is built from source. There are no pre-built binaries.

Prerequisites

  • NVIDIA GPU with a recent driver. The engine is CUDA-only; there is no CPU or non-NVIDIA fallback.
  • CUDA Toolkit 11.8 or newer. nvcc must be on PATH so the build can compile the engine’s CUDA kernels. Verify with: 
    nvcc --version
  • Rust (Cargo edition 2024). Install via rustup.

The kernels are compiled once at cargo build time and embedded in the binary; nothing extra needs to be installed at runtime.

Build

From the repository root:

cargo build --release

This produces the binary at target/release/heddlemd. A debug build (cargo build, no flag) lives at target/debug/heddlemd and is suitable for development but several times slower per timestep.

Verify the install

Run the bundled example (described in detail in Your First Simulation):

./target/release/heddlemd run examples/lj-10000-argon/argon.in.toml

A successful run finishes in roughly a second on a recent GPU and prints a single [heddlemd] complete: ... line on stdout.

Container build

The repository ships a Containerfile for Podman/Docker that pins a known-good toolchain. Use it when you do not want to install CUDA on the host or when running the project under an AI-assistant sandbox.