nvalchemi-dynamics-api

Build a multi-stage dynamics pipeline by assembling FusedStage and DistributedPipeline components with hooks, samplers, and data sinks to orchestrate scalable GPU simulations.

Inflight batching uses a SizeAwareSampler to maximize GPU utilization by dynamically managing batch sizes across distributed pipeline stages during dynamics simulations.

Scale dynamics simulations from single-GPU to multi-rank deployments by configuring DistributedPipeline components and managing data flows across multiple ranks.

Manage simulation data sinks using GPUBuffer, HostMemory, or ZarrData components alongside hooks to monitor data flows and convergence in dynamics pipelines.

The dynamics API supports hooks for monitoring and convergence within multi-stage pipelines, allowing you to track simulation progress and data flow across stages.

Verify the setup by installing the dynamics API, instantiating a simple DemoDynamics class, and running it on a small batch to confirm the configuration works before scaling.