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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

October 6, 2019 by hgpu

Efficient Simulation of Fluid Flow and Transport in Heterogeneous Media Using Graphics Processing Units (GPUs)

Hassan Dashtian, Muhammad Sahimi

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Tags: Computational Physics, CUDA, Heterogeneous systems, nVidia, nVidia GeForce GTX 880, Physics

August 18, 2019 by hgpu

PANNA: Properties from Artificial Neural Network Architectures

Ruggero Lot, Franco Pellegrini, Yusuf Shaidu, Emine Kucukbenli

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Tags: Deep learning, Machine learning, Molecular dynamics, Neural networks, Package, Physics, TensorFlow

July 10, 2019 by hgpu

PIConGPU: Predictive Simulations of Laser-Particle Accelerators with Manycore Hardware

Axel Hübl

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Tags: CUDA, HPC, nVidia, Package, Particle-in-cell methods, Physics, Tesla P100, Thesis

July 4, 2019 by hgpu

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high performance computing on graphics processing units: hgpu.org

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

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

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

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

Inline Vector Compression for Computational Physics

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

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

Accelerating Stochastic Simulations on GPUs Using OpenCL

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

Efficient Simulation of Fluid Flow and Transport in Heterogeneous Media Using Graphics Processing Units (GPUs)

PANNA: Properties from Artificial Neural Network Architectures

PIConGPU: Predictive Simulations of Laser-Particle Accelerators with Manycore Hardware

Recent source codes

sycl-bench: SYCL Benchmark Suite

Ginkgo: A Modern Linear Operator Algebra Framework for High Performance Computing

Ginkgo: a high-performance linear algebra library for manycore systems

GROMACS with CUDA-aware MPI direct GPU communication support

Rodinia_SYCL: The Rodinia Benchmark Suite in SYCL

Neural Architecture Search Without Training

OpenABLext: An extension to OpenABL, a framework to generate high- performance code for agent-based simulations

SOFF: SNU OpenCL Framework for FPGAs

GCOOSpDM: Sparse-dense matrix-matrix multiplication on GPUs

Programming Your GPU with OpenMP: A Hands-On Introduction

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Featured events

The Fifth International Workshop on GPU Computing and AI (GCA), 2020

2nd International Conference on Frontiers of Intelligent Manufacturing and Automation (CFIMA’21), 2021

International Conference on Cyber Physical Systems and IoT (CPSIOT’20), 2020

International Conference on Wireless Networks and Embedded Systems (ICWNES’20), 2020

International Joint Conference on Signals, Systems and Computers (CSSC’20), 2020