high performance computing on graphics processing units: hgpu.org

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hgpu.org » Applications » Chemistry

Simulations of Large Membrane Regions using GPU-enabled Computations – Preliminary Results

Narayan Ganesan, Michela Taufer, Sandeep Patel

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Tags: Chemistry, CUDA, Membrane computing, Molecular dynamics, nVidia, Performance

February 17, 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

Fast Analysis of Molecular Dynamics Trajectories with Graphics Processing Units – Radial Distribution Function Histogramming

Benjamin G. Levine, John E. Stone, Axel Kohlmeyer

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Tags: Chemistry, CUDA, GPU cluster, Molecular dynamics, nVidia, nVidia GeForce GTX 285, nVidia GeForce GTX 480, Tesla C1060, Tesla C2050, Tesla S1070

February 9, 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

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

Tutoring LLM into a Better CUDA Optimizer

Adaptivity in AdaptiveCpp: Optimizing Performance by Leveraging Runtime Information During JIT-Compilation

Kernel Library for LLM Serving

Compiler and Runtime Systems for Generative AI Models

Neptune: Advanced ML Operator Fusion for Locality and Parallelism on GPUs

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high performance computing on graphics processing units: hgpu.org

Applications

Simulations of Large Membrane Regions using GPU-enabled Computations – Preliminary Results

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

Fast Analysis of Molecular Dynamics Trajectories with Graphics Processing Units – Radial Distribution Function Histogramming

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

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