high performance computing on graphics processing units: hgpu.org

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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

Efficient Bayesian inference in stochastic chemical kinetic models using graphical processing units

Jarad Niemi, Matthew Wheeler

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Tags: Bayesian, Biology, Chemistry, CUDA, nVidia, Stochastic simulation, Tesla T10

January 26, 2011 by hgpu

Efficient Parallel Implementation of Molecular Dynamics with Embedded Atom Method on Multi-core Platforms

Changjun Hu, Yali Liu, Jianjiang Li

Tags: Chemistry, Molecular dynamics, Molecular simulation, OpenMP

January 25, 2011 by hgpu

A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics

Prateek K. Jha, Rastko Sknepnek, Guillermo I. Guerrero-Garcia, Monica Olvera de la Cruz

Tags: Chemistry, Molecular dynamics

January 25, 2011 by hgpu

Multi-Level Ewald: A Hybrid Multigrid/Fast Fourier Transform Approach to the Electrostatic Particle-Mesh Problem

David S. Cerutti, David A. Case

Tags: Chemistry, Molecular dynamics, Molecular simulation

January 25, 2011 by hgpu

Fast Calculation of Electrostatic Potentials on the GPU or the ASIC MD-GRAPE-3

Tetsu Narumi, Kenji Yasuoka, Makoto Taiji, Francesco Zerbetto, Siegfried Hofinger

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Tags: Biomolecules, Biophysics, Chemistry, Molecular simulation, nVidia, nVidia GeForce GTX 280, Poisson Boltzmann

January 25, 2011 by hgpu

Implementing molecular dynamics on hybrid high performance computers – short range forces

W. Michael Brown, Peng Wang, Steven J. Plimpton, Arnold N. Tharrington

Tags: Chemistry, CUDA, GPU cluster, Molecular dynamics, nVidia, Physics

January 22, 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

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

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

Source codes

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

January 16, 2011 by hgpu

Simulating Lattice Spin Models on Graphics Processing Units

Tal Levy, Guy Cohen, Eran Rabani

Tags: Chemistry, CUDA, Monte Carlo simulation, nVidia, Physics

January 13, 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

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high performance computing on graphics processing units: hgpu.org

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

Efficient Bayesian inference in stochastic chemical kinetic models using graphical processing units

Efficient Parallel Implementation of Molecular Dynamics with Embedded Atom Method on Multi-core Platforms

A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics

Multi-Level Ewald: A Hybrid Multigrid/Fast Fourier Transform Approach to the Electrostatic Particle-Mesh Problem

Fast Calculation of Electrostatic Potentials on the GPU or the ASIC MD-GRAPE-3

Implementing molecular dynamics on hybrid high performance computers – short range forces

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

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

Simulating Lattice Spin Models on Graphics Processing Units

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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