high performance computing on graphics processing units: hgpu.org

Peter Eastman, Raimondas Galvelis, Raúl P. Peláez, Charlles R. A. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, João PGLM Rodrigues, Jaime Rodriguez-Guerra, Andrew C. Simmonett, Jason Swails, Ivy Zhang, John D. Chodera, Gianni De Fabritiis, Thomas E. Markland

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Tags: AMD Radeon Pro V620, ATI, Chemical Physics, CUDA, HIP, Machine learning, Molecular dynamics, Molecular simulation, nVidia, nVidia A100, nVidia GeForce RTX 4080, OpenCL, Package, Physics

October 15, 2023 by hgpu

Mashing load balancing algorithm to boost hybrid kernels in molecular dynamics simulations

Raúl Nozal, Jose Luis Bosque

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Tags: AMD Radeon RX 5700 XT, ATI, Computer science, Heterogeneous systems, HPC, Molecular dynamics, OpenCL, OpenMP, Package, performance portability

August 28, 2023 by hgpu

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo Perez-Lemus, Riccardo Alessandri, Siva Dasetty, Cintia A. Menéndez, Yiheng Wu, Yezhi Jin, Trung Nguyen, John Parker, Andrew L. Ferguson, Juan J. de Pablo

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Tags: Biology, Chemistry, Computational Physics, CUDA, Molecular dynamics, nVidia, Package, Physics, Python, Tesla V100

January 22, 2023 by hgpu

NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

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Tags: Biology, Chemistry, CUDA, GeForce RTX 2080 Ti, Machine learning, Molecular dynamics, Molecular simulation, Neural networks, nVidia, Package

January 23, 2022 by hgpu

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high performance computing on graphics processing units: hgpu.org

Accelerating Molecular Simulations with Triton: Fused GPU Kernels for TensorNet Neural Potentials

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Mashing load balancing algorithm to boost hybrid kernels in molecular dynamics simulations

PySAGES: flexible, advanced sampling methods accelerated with GPUs

NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

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