NVIDIA NIM for Batch Molecular Dynamics# Product Overview Key Features of NIM for BMD Supported Ensembles Supported Models References Advantages of NIMs Release Notes Release 1.0.0 Summary Features Limitations Support Matrix CPU Models Supported Hardware Minimum requirements Software NVIDIA Driver NVIDIA Container Toolkit Get Started Prerequisites System Requirements Docker Setup NGC Account Model Setup Quickstart Guide Pull the NIM Container Run the NIM Container Check the Health of the NIM Example Usage Basic MD Simulation Configuration Options Stop the NIM Container Custom Models Use Custom or Downloaded Models Example Configurations MACE for Periodic Systems (Default) AIMNet2 for Organic Molecular Systems TensorNet for Periodic Materials Example Workflows Supported Ensembles Restart Simulations Concurrent Requests Analyzing Trajectories User Guide Configuration Environment Variables DFT-D3 Parameters Per-Request MD Configuration Time and Integration Temperature Control (NVT) Pressure Control (NPT) External Fields (AIMNet2 only) Model Configuration GPU and Memory Configuration Observability BMD-Specific Metrics Aggregate Metrics Per-Worker Metrics Query Status Prometheus Grafana Related Topics Performance Benchmark Metric Batch Size Estimation Performance Results Model Characteristics Ensemble Characteristics Scaling Considerations Memory Requirements Benchmark Environment Security and Authentication Rate Limiting Ports Additional Security Reminders Incident Response Secrets Logging Troubleshoot Diagnostic Logs Container Fails to Start Out-of-Memory (OOM) Errors Simulation Instability (NaN Energies) PBC Mode Mismatch Model Loading Failure Empty or Invalid Atoms Input Service Status During Startup Health Check Not Ready Related Topics Reference API Reference OpenAPI Schema Endpoints POST /v1/infer GET /v1/health/ready GET /v1/health/live GET /v1/status Error Responses Timeout and Memory Behavior Example Requests Basic NVT Simulation NPT Simulation With Pressure Control NVE Simulation (Constant Energy) Restart From a Previous State Environment Variables Required Variables Configuration Variables Container Runtime Variables Related Topics
