GROMACS now runs multi-GPU DeePMD inference for molecular dynamics, reaching 40-66% strong scaling efficiency up to 32 devices on a 15k-atom protein system with over 90% time in inference.
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials
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Making Room for AI: Multi-GPU Molecular Dynamics with Deep Potentials in GROMACS
GROMACS now runs multi-GPU DeePMD inference for molecular dynamics, reaching 40-66% strong scaling efficiency up to 32 devices on a 15k-atom protein system with over 90% time in inference.