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.
Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms
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SMC-AI scales Monte Carlo simulations to 4 trillion atoms on AI hardware clusters, achieving 32 times larger systems and 1.3 times higher throughput than prior records while decoupling ML models from the simulation core.
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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.
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SMC-AI: Scaling Monte Carlo Simulation to Four Trillion Atoms with AI Accelerators
SMC-AI scales Monte Carlo simulations to 4 trillion atoms on AI hardware clusters, achieving 32 times larger systems and 1.3 times higher throughput than prior records while decoupling ML models from the simulation core.