> This page is for NVIDIA NIM for Batched Molecular Dynamics, version 1.1.0 (Latest) (default).
> For other versions, use one of these documentation indexes:
> - 1.1.0 (Latest) (default): https://docs.nvidia.com/nim/alchemi/alchemi-bmd/1.1.0/llms.txt
> - 1.0.0: https://docs.nvidia.com/nim/alchemi/alchemi-bmd/1.0.0/llms.txt

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## Release 1.0.0

### Summary

This is the first release of NVIDIA NIM for Batched Molecular Dynamics.

### Features

* **Multiple MLIP Models**: Support for MACE, AIMNet2 (including NSE variant), and TensorNet models.
* **Multiple Ensembles**: NVE (microcanonical), NVT (Langevin thermostat), and NPT (Monte Carlo barostat) ensembles.
* **Trajectory Output**: Returns complete trajectory with positions, velocities, energies, and optionally stress tensors.
* **Restart Capability**: Seamless restart from any saved state using the `istep` and `md_time` parameters.
* **Electric Field Support**: External electric field application for AIMNet2 models.
* **Flexible Barostat**: Isotropic and anisotropic cell shape changes for NPT.
* **Configurable Output**: Adjustable `save_interval` for trajectory snapshot frequency.

### Limitations

* The MACE-MPA-0 model automatically downloads using an NGC API key. You must provide AIMNet2 and TensorNet models externally using a volume mount.
* Periodic boundary conditions (PBC) mode is fixed at container startup. You cannot mix periodic and non-periodic structures in the same container instance.
* Each request processes a single structure. For high-throughput screening of many structures, use the Batched Geometry Relaxation (BGR) NIM.
* Very large structures can exceed GPU memory limits. Use the `/v1/status` endpoint to check `max_system_size` for your configuration.
* Electric field (`efield`) is only supported for AIMNet2 models.