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A GPU Support for Large Scale Quantum Chemistry Applications

Selva Kumar Sengottaiyan, Fang Liu, Masha Sosonkina

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Tags: Chemistry, CUDA, nVidia, Tesla C2070, Visualization

September 1, 2012 by hgpu

Path Integral Approaches and Graphics Processing Unit Tools for Quantum Molecular Dynamics Simulations

Stephen Joel Constable

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, OpenCL, Thesis

August 30, 2012 by hgpu

Scalable Molecular Dynamics Simulation Using FPGAs and Multicore Processors

Ashfaquzzaman Khan

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Tags: Chemistry, FPGA, Molecular dynamics, nVidia, Review, Thesis

July 17, 2012 by hgpu

A hybrid Hermitian general eigenvalue solver

Raffaele Solca, Thomas C. Schulthess, Azzam Haidar, Stanimire Tomov, Ichitaro Yamazaki, Jack Dongarra

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Tags: Chemistry, Computer science, CUDA, Materials Science, Numerical Analysis, nVidia, Tesla M2090

July 10, 2012 by hgpu

Interactive Quantum Chemistry: A Divide-and-Conquer ASED-MO Method

Mael Bosson, Caroline Richard, Antoine Plet, Sergei Grudinin, Stephane Redon

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Tags: Algorithms, Chemistry, CUDA, nVidia, nVidia GeForce GTX 260

July 5, 2012 by hgpu

Solving Molecular Distance Geometry Problems in OpenCL

Istvan Lorentz, Razvan Andonie, Levente Fabry-Asztalos

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Tags: Chemistry, Computational chemistry, Molecular modeling, nVidia, nVidia GeForce GTX 560 Ti, OpenCL

June 27, 2012 by hgpu

Implementing density functional theory (DFT) methods on many-core GPGPU accelerators

Bishwajit Mohan Gosswami

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Tags: Chemistry, CUDA, Density-functional theory, nVidia, Tesla C2070, Thesis

June 19, 2012 by hgpu

GPUmotif: An Ultra-Fast and Energy-Efficient Motif Analysis Program Using Graphics Processing Units

Pooya Zandevakili, Ming Hu, Zhaohui Qin

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Tags: Algorithms, Biochemistry, Biology, Chemistry, Computational biology, Computer science, CUDA, Genetics, nVidia, nVidia GeForce GTX 260, nVidia GeForce GTX 480, Package

June 17, 2012 by hgpu

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

Andreas W. Gotz, Mark J. Williamson, Dong Xu, Duncan Poole, Scott Le Grand, Ross C. Walker

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 580, Tesla C1060, Tesla C2070, Tesla M2090

May 26, 2012 by hgpu

Molecular Distance Geometry Optimization Using Geometric Build-up and Evolutionary Techniques on GPU

Levente Fabry-Asztalos, Istvan Lorentz, Razvan Andonie

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Tags: Chemistry, Molecular modeling, nVidia, nVidia GeForce GTX 560, OpenCL, Optimization

May 23, 2012 by hgpu

GPU Accelerated Molecular Surface Computing

Byungjoo Kim, Ku-Jin Kim, Joon-Kyung Seong

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Tags: Biochemistry, Chemistry, CUDA, KD-tree, Molecular surface, nVidia, nVidia GeForce GTX 590

February 26, 2012 by hgpu

Implementing Molecular Dynamics on Hybrid High Performance Computers – Particle-Particle Particle-Mesh

W. Michael Brown, Axel Kohlmeyer, Steven J. Plimpton, Arnold N. Tharrington

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Tags: Algorithms, Chemistry, CUDA, Electrostatics, GPU cluster, Heterogeneous systems, Molecular dynamics, nVidia, OpenCL, OpenMPI, Package, Physics, Tesla M2070

February 10, 2012 by hgpu

HPCTransCompile: An AI Compiler Generated Dataset for High-Performance CUDA Transpilation and LLM Preliminary Exploration

Efficient Graph Embedding at Scale: Optimizing CPU-GPU-SSD Integration

Can Large Language Models Predict Parallel Code Performance?

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high performance computing on graphics processing units: hgpu.org

Applications

A GPU Support for Large Scale Quantum Chemistry Applications

Path Integral Approaches and Graphics Processing Unit Tools for Quantum Molecular Dynamics Simulations

Scalable Molecular Dynamics Simulation Using FPGAs and Multicore Processors

A hybrid Hermitian general eigenvalue solver

Interactive Quantum Chemistry: A Divide-and-Conquer ASED-MO Method

Solving Molecular Distance Geometry Problems in OpenCL

Implementing density functional theory (DFT) methods on many-core GPGPU accelerators

GPUmotif: An Ultra-Fast and Energy-Efficient Motif Analysis Program Using Graphics Processing Units

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

Molecular Distance Geometry Optimization Using Geometric Build-up and Evolutionary Techniques on GPU

GPU Accelerated Molecular Surface Computing

Implementing Molecular Dynamics on Hybrid High Performance Computers – Particle-Particle Particle-Mesh

Recent source codes

HPCTransCompile: An AI Compiler Generated Dataset for High-Performance CUDA Transpilation and LLM Preliminary Exploration

chemtrain: Training Molecular Dynamics Potentials in JAX

microSYCL: SYCL micro-benchmarks repository

XaaS containers

SYCL Container

CASS: Cuda-Amd aSSembly

Cluser of smartphones for edge computing application using TensorFlow

CFAL-bench

Efficient Graph Embedding at Scale: Optimizing CPU-GPU-SSD Integration

Can Large Language Models Predict Parallel Code Performance?

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