high performance computing on graphics processing units: hgpu.org

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GPU based acceleration of first principles calculation

H. Tomono, M. Aoki, T. Iitaka, K. Tsumuraya

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Tags: Chemistry, CUDA, FFT, Molecular modeling, nVidia, nVidia GeForce GTX 285

March 16, 2011 by hgpu

Accelerating Energy Minimization using Graphics Processors

Bharat Sukhwani, Martin C. Herbordt

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Tags: Chemistry, CUDA, Molecular modeling, nVidia, Tesla C1060

February 22, 2011 by hgpu

Production Floating Point Applications on FPGAs

Martin C. Herbordt, Bharat Sukhwani, Matt Chiu, Md. Ashfaq Khan

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Tags: Chemistry, Computer science, CUDA, FPGA, Molecular dynamics, Molecular modeling, nVidia, Tesla C1060

February 22, 2011 by hgpu

Direct Self-Consistent Field Computations on GPU Clusters

Guochun Shi, V. Kindratenko, I. Ufimtsev, T. Martinez

Tags: Chemistry, CUDA, GPU cluster, Molecular modeling, nVidia

February 15, 2011 by hgpu

Generation of Kernels for Calculating Electron Repulsion Integrals of High Angular Momentum Functions on GPUs – Preliminary Results

Alexey V. Titov, Volodymyr V. Kindratenko, Ivan S. Ufimtsev, Todd J. Martinez

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Tags: Chemistry, CUDA, Molecular modeling, nVidia

February 15, 2011 by hgpu

GPU-powered tools boost molecular visualization

Matthieu Chavent, Bruno Levy, Michael Krone, Katrin Bidmon, Jean-Philippe P. Nomine, Thomas Ertl, Marc Baaden

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Tags: Bioinformatics, Biology, Molecular modeling, nVidia, Review, Visualization

February 12, 2011 by hgpu

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

Andrey Asadchev, Veerendra Allada, Jacob Felder, Brett M. Bode, Mark S. Gordon and Theresa L. Windus

Tags: Chemistry, CUBLAS, CUDA, Molecular modeling, Molecular simulation, nVidia, nVidia GeForce GTX 275, Tesla T10

February 1, 2011 by hgpu

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation

Yibing Shan, John L. Klepeis, Michael P. Eastwood, Ron O. Dror, David E. Shaw

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Tags: Algorithms, Chemistry, Molecular dynamics, Molecular modeling

January 20, 2011 by hgpu

Using generalized ensemble simulations and Markov state models to identify conformational states

Gregory R. Bowman, Xuhui Huang, Vijay S. Pande

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Tags: CUDA, Molecular dynamics, Molecular modeling, nVidia, Package, Physics, Thermodynamics

January 16, 2011 by hgpu

Daubechies wavelets for high performance electronic structure calculations: The BigDFT project

Luigi Genovese, Brice Videau, Matthieu Ospici, Thierry Deutsch, Stefan Goedecker, Jean-Francois Mehaut

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Tags: Chemistry, Molecular modeling, OpenCL, Package, Physics

January 16, 2011 by hgpu

Interactive Volume Rendering of Functional Representations in Quantum Chemistry

Yun Jang and Ugo Varetto

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Tags: Cg, Chemistry, Molecular modeling, nVidia, nVidia GeForce GTX 260, Rendering

January 11, 2011 by hgpu

SCELib3.0: The new revision of SCELib, the parallel computational library of molecular properties in the Single Center Approach

N. Sanna, I. Baccarelli, G. Morelli

Tags: Biology, Chemistry, CUDA, Molecular modeling, nVidia

January 11, 2011 by hgpu

Over-synchronization in GPU Programs

profile_util: simple C++ library to report memory, timing, thread affinity

Profile Util library: A quick and easy way to get MPI, OpenMP and GPU runtime information

MaC: Mamba CPU performance predictor

MambaCPU: Enhanced Correlation Mining with State Space Models for CPU Performance Prediction

Mixed-precision finite element kernels

Mixed-precision finite element kernels and assembly: Rounding error analysis and hardware acceleration

SHMT: The Simultaneous and Heterogenous Multithreading project

General-Purpose Computing on Tensor Processors

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

EnergyUCB-Bandit

Online Energy Optimization in GPUs: A Multi-Armed Bandit Approach

See all packages

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high performance computing on graphics processing units: hgpu.org

GPU based acceleration of first principles calculation

Accelerating Energy Minimization using Graphics Processors

Production Floating Point Applications on FPGAs

Direct Self-Consistent Field Computations on GPU Clusters

Generation of Kernels for Calculating Electron Repulsion Integrals of High Angular Momentum Functions on GPUs – Preliminary Results

GPU-powered tools boost molecular visualization

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation

Using generalized ensemble simulations and Markov state models to identify conformational states

Daubechies wavelets for high performance electronic structure calculations: The BigDFT project

Interactive Volume Rendering of Functional Representations in Quantum Chemistry

SCELib3.0: The new revision of SCELib, the parallel computational library of molecular properties in the Single Center Approach

Recent source codes

Kokkidio: Kokkos+Eigen - write fast, readable multi-platform code

LLaMA-Inference-Bench

MATAR

Over-synchronization in GPU Programs

profile_util: simple C++ library to report memory, timing, thread affinity

MaC: Mamba CPU performance predictor

Mixed-precision finite element kernels

SHMT: The Simultaneous and Heterogenous Multithreading project

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

EnergyUCB-Bandit

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