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Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning

Weile Jia, Han Wang, Mohan Chen, Denghui Lu, Jiduan Liu, Lin Lin, Roberto Car, Weinan E, Linfeng Zhang

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Tags: Computational Physics, CUDA, HPC, Machine learning, Mixed precision, Molecular dynamics, Molecular simulation, MPI, nVidia, OpenMP, Physics, Tesla V100

May 10, 2020 by hgpu

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

Denghui Lu, Han Wang, Mohan Chen, Jiduan Liu, Lin Lin, Roberto Car, Weinan E, Weile Jia, Linfeng Zhang

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Tags: Computational Physics, CUDA, Heterogeneous systems, Molecular dynamics, Neural networks, nVidia, Package, Physics, Python, Tesla V100

May 3, 2020 by hgpu

Understanding GPU-Based Lossy Compression for Extreme-Scale Cosmological Simulations

Sian Jin, Pascal Grosset, Christopher M. Biwer, Jesus Pulido, Jiannan Tian, Dingwen Tao, James Ahrens

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Tags: Astrophysics, Compression, Computational Physics, Cosmology, CUDA, Instrumentation and Methods for Astrophysics, nVidia, nVidia GeForce GTX 1080 Ti, nVidia GeForce GTX Titan V, nVidia GeForce RTX 2080 Ti, nVidia Quadro P 6000, Package, Physics, Tesla K80, Tesla P100, Tesla V100

April 5, 2020 by hgpu

Performance and energy footprint assessment of FPGAs and GPUs on HPC systems using Astrophysics application

David Goz, Georgios Ieronymakis, Vassilis Papaefstathiou, Nikolaos Dimou, Sara Bertocco, Giuliano Taffoni, Francesco Simula, Antonio Ragagnin, Luca Tornatore, Igor Coretti

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Tags: ARM, Astrophysics, CUDA, FPGA, Heterogeneous systems, HPC, HSL, N-body simulation, nVidia, OpenCL, Performance, Physics, SoC, Tesla V100

March 15, 2020 by hgpu

Inline Vector Compression for Computational Physics

Will Trojak, Freddie Witherden

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Tags: Compression, Computational Physics, Computer science, CUDA, nVidia, nVidia GeForce GTX Titan V, Package, Physics, Tesla V100

March 8, 2020 by hgpu

Accelerating Molecular Docking by Parallelized Heterogeneous Computing – A Case Study of Performance, Quality of Results, and Energy-Efficiency using CPUs, GPUs, and FPGAs

Leonardo Solis Vasquez

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Tags: AMD Radeon RX Vega 56, ATI, Computer science, FPGA, Heterogeneous systems, Macromolecule, nVidia, OpenCL, Package, Physics, Tesla V100, Thesis

December 29, 2019 by hgpu

JAX, M.D.: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python

Samuel S. Schoenholz, Ekin D. Cubuk

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Tags: Biochemistry, Chemistry, Computational Physics, CUDA, Fortran, Machine learning, Materials Science, Molecular dynamics, Neural networks, nVidia, Package, Physics, Python

December 15, 2019 by hgpu

Accelerating Stochastic Simulations on GPUs Using OpenCL

Pilsung Kang

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Tags: Heterogeneous systems, nVidia, nVidia GeForce GTX 1080 Ti, OpenCL, Physics, Stochastic simulation

November 10, 2019 by hgpu

waLBerla: A block-structured high-performance framework for multiphysics simulations

Martin Bauer, Sebastian Eibl, Christian Godenschwager, Nils Kohl, Michael Kuron, Christoph Rettinger, Florian Schornbaum, Christoph Schwarzmeier, Dominik Thönnes, Harald Köstler, Ulrich Rüde

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Tags: Code generation, CUDA, Heterogeneous systems, Lattice Boltzmann model, MPI, nVidia, Package, Particle simulation, performance portability, Physics, Tesla P100