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Reference

Environment Variables

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Configure NIM for BGR behavior at container startup using the following environment variables.

Required Variables

The following variable is required to download models from NGC:

VariableRequiredDefaultDescription
NGC_API_KEYYes (for MACE auto-download)—NGC authentication key. Required for the container to download the bundled MACE model from NGC.

Configuration Variables

Use the following variables to configure the NIM:

VariableTypeDefaultDescription
ALCHEMI_NIM_MODEL_TYPEstring"mace"Model type: mace, aimnet2, or tensornet.
ALCHEMI_NIM_MODEL_PATHstringnullPath to the model file or directory inside the container.
ALCHEMI_NIM_PBCbooltruePeriodic boundary conditions mode.
ALCHEMI_NIM_BATCH_SIZEintnullFixed batch size (null enables automatic estimation at startup).
ALCHEMI_NIM_BGR_OPTTOLfloat0.005Force tolerance (eV/Å). Can be overridden per request.
ALCHEMI_NIM_BGR_MAX_STEPSint2000Maximum optimization steps. Can be overridden per request.
ALCHEMI_NIM_BGR_CELLOPTboolfalseEnable cell optimization. Can be overridden per request.
ALCHEMI_NIM_BGR_OPTTOL_PRESSUREfloat0.5Pressure tolerance (kBar) for cell optimization. Can be overridden per request.
ALCHEMI_NIM_BGR_OPTIMIZER_PRESETstring"materials"Optimizer preset: materials or molecules.
ALCHEMI_NIM_DFT3_ENABLEDboolfalseEnable DFT-D3(BJ) dispersion correction.
ALCHEMI_NIM_DFT3_PARAMstring (JSON)nullJSON string containing custom DFT-D3(BJ) parameters (for example, {"s8": 0.3908, "a1": 0.5660, "a2": 3.1280}). Refer to the ALCHEMI Toolkit-Ops documentation for details.

Container Runtime Variables

Use the following variables to configure the container runtime:

VariableRequiredDefaultDescription
NIM_HTTP_API_PORTNo8000HTTP port for the inference API.
NIM_DISABLE_MODEL_DOWNLOADNofalseWhether to automatically download the default MACE model from NGC.

For launch examples, refer to Quickstart Guide, Custom Models, and Tuning Parameters.