high performance computing on graphics processing units: hgpu.org

Enabling CP2K Application for Exascale Computing with Accelerators using OpenACC and OpenCL

Mariusz Uchronski, Agnieszka Kwiecien, Marcin Gebarowski

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Tags: ATI, ATI Radeon HD 6950, Chemistry, CUDA, Matrix multiplication, Molecular simulation, MPI, nVidia, OpenACC, OpenCL, Sparse matrix, Tesla M2075

May 16, 2014 by hgpu

Atmospheric Chemistry

Istvan Lagzi, Robert Meszaros, Gyorgyi Gelybo, Adam Leelossy

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Tags: Book, Chemistry, CUDA, Earth and Space Sciences, nVidia, nVidia GeForce 8800 GTS, nVidia GeForce 8800 GTX, Review

April 30, 2014 by hgpu

Parallelization of the Algorithm WHAM with NVIDIA CUDA

Nicolo' Savioli

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce 9500 GT, nVidia GeForce GT 320 M, Physics, Thesis

February 2, 2014 by hgpu

A Highly Extensible Framework for Molecule Dynamic Simulation on GPUs

Xiao Zhang, Wan Guo, Xiao Qin, Xiaonan Zhao

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Tags: Chemistry, CUDA, Molecular dynamics, nVidia, Package, Tesla C2070, Tesla M2070, Tesla S1070

December 8, 2013 by hgpu

PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package

Sudhir B Kylasa, Hasan Metin Aktulga, Ananth Grama

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, Tesla C2050

November 26, 2013 by hgpu

Efficient SDS Simulations on Multi-GPU Nodes of XSEDE High-end Clusters

Samuel Schlachter, Stephen Herbein, Michela Taufer, Shuching Ou, Sandeep Patel, Jeremy S. Logan

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Tags: Chemistry, CUDA, GPU cluster, nVidia, Tesla M2090, Virtualization

October 25, 2013 by hgpu

Implementing Molecular Dynamics on Hybrid High Performance Computers – Three-Body Potentials

W. Michael Brown, Masako Yamada

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, Package, Physics, Tesla K20

August 20, 2013 by hgpu

Molecular Dynamics Simulation of Multi-Scale Flows on GPUs

S. Mulla, S. Ivekovic, J.M. Reese

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Tags: Biology, Chemistry, CUDA, Molecular dynamics, nVidia, OpenCL, Tesla M2075

August 12, 2013 by hgpu

Hybrid Acceleration of a Molecular Dynamics Simulation Using Short-Ranged Potentials

Julian Hornich

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, Tesla M2090, Thesis

July 5, 2013 by hgpu

Modernizing the core quantum chemistry algorithms

Andrey Asadchev

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Tags: Algorithms, Chemistry, Computational chemistry, CUDA, nVidia, Programming techniques, Tesla C2050, Thesis

June 8, 2013 by hgpu

Implementing Continuous Integration Software in an Established Computational Chemistry Software Package

Robin M. Betz, Ross C. Walker

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Tags: Benchmarking, Chemistry, Computational chemistry, CUDA, Molecular dynamics, nVidia, Software Engineering, Tesla M2090

May 21, 2013 by hgpu

Accelerating Population Balance Model-based particulate process simulations via parallel computing

Anuj Varghese Prakash

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Tags: Biochemistry, Chemistry, Computer science, CUDA, Distributed computing, nVidia, nVidia GeForce GTX 280, Thesis

April 26, 2013 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?

See all packages

* * *

high performance computing on graphics processing units: hgpu.org

Applications

Enabling CP2K Application for Exascale Computing with Accelerators using OpenACC and OpenCL

Atmospheric Chemistry

Parallelization of the Algorithm WHAM with NVIDIA CUDA

A Highly Extensible Framework for Molecule Dynamic Simulation on GPUs

PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package

Efficient SDS Simulations on Multi-GPU Nodes of XSEDE High-end Clusters

Implementing Molecular Dynamics on Hybrid High Performance Computers – Three-Body Potentials

Molecular Dynamics Simulation of Multi-Scale Flows on GPUs

Hybrid Acceleration of a Molecular Dynamics Simulation Using Short-Ranged Potentials

Modernizing the core quantum chemistry algorithms

Implementing Continuous Integration Software in an Established Computational Chemistry Software Package

Accelerating Population Balance Model-based particulate process simulations via parallel computing

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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