SOP Model MD simulation performance benchmarks with GPU-optimized
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Molecular Dynamics Benchmarks GPU Roundup GROMACS NAMD2 NAMD 3alpha on 12 GPUs
Publications, Sustainable Buildings and Societies Laboratory
Beyond Grid Search: Hypercharge Hyperparameter Tuning for XGBoost, by Druce Vertes
Collaborative Strength Enables the EXAALT Project to Optimize GPU Performance - Exascale Computing Project
Hyper-optimized tensor network contraction – Quantum
A series of performance benchmarks for MD Apps, including GROMACS - User discussions - GROMACS forums
Performance efficient macromolecular mechanics via sub-nanometer shape based coarse graining
Acceleration of Molecular Dynamics Simulation Using Amber GPU Version – NUS Information Technology
Speeding Up Reinforcement Learning with a New Physics Simulation Engine – Google Research Blog
CPU vs GPU Intensive Applications, by Khang Pham
GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids - ScienceDirect