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RBMD: A molecular dynamics package enabling to simulate 10 million all-atom particles in a single graphics processing unit

Weihang Gao, Teng Zhao, Yongfa Guo, Jiuyang Liang, Huan Liu, Maoying Luo, Zedong Luo, Wei Qin, Yichao Wang, Qi Zhou, Shi Jin, Zhenli Xu

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Tags: Computational Physics, CUDA, Heterogeneous systems, Molecular dynamics, nVidia, nVidia GeForce RTX 4090, Package, Physics, Tesla A100, Tesla V100

July 28, 2024 by hgpu

GROMACS on AMD GPU-Based HPC Platforms: Using SYCL for Performance and Portability

Andrey Alekseenko, Szilárd Páll, Erik Lindahl

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Tags: AMD Radeon Instinct MI250X, ATI, Biomolecules, Computational Physics, Computer science, Heterogeneous systems, Molecular dynamics, Molecular simulation, Performance, SYCL

May 5, 2024 by hgpu

Python-Based Quantum Chemistry Calculations with GPU Acceleration

Xiaojie Wu, Qiming Sun, Zhichen Pu, Tianze Zheng, Wenzhi Ma, Wen Yan, Xia Yu, Zhengxiao Wu, Mian Huo, Xiang Li, Weiluo Ren, Sheng Gong, Yumin Zhang, Weihao Gao

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Tags: Chemical Physics, Chemistry, Computational Physics, CUDA, nVidia, nVidia A100, Package, Python, Quantum Physics

April 21, 2024 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

SciAI4Industry – Solving PDEs for industry-scale problems with deep learning

Philipp A. Witte, Russell J. Hewett, Kumar Saurabh, AmirHossein Sojoodi, Ranveer Chandra

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Tags: AI, Cloud, Computational Physics, Computer science, Deep learning, Differential equations, Neural networks, nVidia, nVidia A100, nVidia DGX-A100, Partial differential equations, PDEs

November 27, 2022 by hgpu

Parallel time integration using Batched BLAS (Basic Linear Algebra Subprograms) routines

Konstantin Herb, Pol Welter

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Tags: BLAS, Computational Physics, Computer science, CUDA, Numerical Analysis, nVidia, Package, Tesla V100

August 22, 2021 by hgpu

Lettuce: PyTorch-based Lattice Boltzmann Framework

Mario Christopher Bedrunka, Dominik Wilde, Martin Kliemank, Dirk Reith, Holger Foysi, Andreas Krämer

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Tags: Algorithms, Computational Physics, CUDA, Deep learning, Fluid dynamics, Lattice Boltzmann model, Machine learning, nVidia, nVidia GeForce RTX 2070, Package, Physics, Tesla V100

June 27, 2021 by hgpu

BASEMENT v3: a modular freeware for river process modelling over multiple computational backends

Davide Vanzo, Samuel Peter, Lukas Vonwiller, Matthias Buergler, Manuel Weberndorfer, Annunziato Siviglia, Daniel Conde, David F. Vetsch

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Tags: cfd, Computational Physics, CUDA, Fluid dynamics, nVidia, nVidia GeForce GTX 1050 Ti, nVidia GeForce GTX 1080 Ti, Package, Tesla P100

February 28, 2021 by hgpu

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems

Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Frédéric Célerse, Pengyu Ren, Jay W. Ponder, Jean-Philip Piquemal

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Tags: Biophysics, Computational Physics, CUDA, Molecular dynamics, nVidia, nVidia DGX-A100, OpenACC, Package, Physics, Tesla V100

November 8, 2020 by hgpu