high performance computing on graphics processing units: hgpu.org

hgpu.org » Computational chemistry

VASP on a GPU: application to exact-exchange calculations of the stability of elemental boron

Maxwell Hutchinson, Michael Widom

View

Download (PDF)

Tags: Computational chemistry, Computational Physics, Condensed matter, CUDA, nVidia, Physics, Tesla C2050, Tesla C2075

November 4, 2011 by hgpu

Quantum chemical many-body theory on heterogeneous nodes

A. Eugene DePrince, Jeff R. Hammond

View

Download (PDF)

Tags: Algorithms, Computational chemistry, CUBLAS, CUDA, Heterogeneous systems, nVidia, Presentation, Tesla C1060, Tesla C2050

November 1, 2011 by hgpu

The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations

Urban Borstnik, Benjamin T. Miller, Bernard R. Brooks, Dusanka Janezic

Tags: Algorithms, Chemistry, Computational chemistry, Molecular dynamics, Performance

August 8, 2011 by hgpu

Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs)

Narayan Ganesan, Brad A. Bauer, Timothy R. Lucas, Sandeep Patel, Michela Taufer

Tags: Algorithms, Chemistry, Computational chemistry, Electrostatic potential, Electrostatics, Molecular dynamics

August 8, 2011 by hgpu

Acceleration of Streamed Tensor Contraction Expressions on GPGPU-Based Clusters

Wenjing Ma, Sriram Krishnamoorthy, Oreste Villa, Karol Kowalski

View

Download (PDF)

Tags: Computational chemistry, Computer science, CUDA, Linear Algebra, Matrix multiplication, nVidia, Presentation, Tesla C1070, Tesla S1070

July 7, 2011 by hgpu

Accelerating S3D: A GPGPU Case Study

Kyle Spafford, Jeremy Meredith, Jeffrey Vetter, Jacqueline Chen, Ray Grout and Ramanan Sankaran

View

Download (PDF)

Tags: Chemistry, Computational chemistry, CUDA, nVidia, nVidia GeForce 8800 GTX, Tesla C1060

December 18, 2010 by hgpu

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

Mark Watson, Roberto Olivares-Amaya, Richard G. Edgar, Alan Aspuru-Guzik

View

Download (PDF)

Tags: Chemistry, Computational chemistry, Molecular modeling, nVidia, Tesla C1060

December 17, 2010 by hgpu

A GPU solvent-solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software

Nathan Schmid, Mathias Botschi, Wilfred F. Van Gunsteren

Tags: Chemistry, Computational chemistry, CUDA, Molecular dynamics, nVidia, nVidia Quadro FX 5800, Solvent effects

December 17, 2010 by hgpu

OpenMM: A Hardware-Independent Framework for Molecular Simulations

Peter Eastman, Vijay Pande

Source codes

Tags: Chemistry, Computational chemistry, Molecular modeling, Package

December 16, 2010 by hgpu

A massively multicore parallelization of the Kohn-Sham energy gradients

Philip Brown, Christopher J. Woods, Simon McIntosh-Smith, Frederick R. Manby

Tags: Chemistry, Computational chemistry, Molecular modeling

December 16, 2010 by hgpu

Two-electron integral evaluation on the graphics processor unit

Koji Yasuda

View

Download (PDF)

Tags: Chemistry, Computational chemistry, CUDA, Molecular modeling, nVidia, nVidia GeForce 8800 GTX

December 12, 2010 by hgpu

Graphical Processing Units for Quantum Chemistry

I. S. Ufimtsev, T. J. Martinez

View

Download (PDF)

Tags: Chemistry, Computational chemistry, CUDA, Molecular modeling, nVidia, nVidia GeForce 8800 GTX

December 10, 2010 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

* * *

high performance computing on graphics processing units: hgpu.org

VASP on a GPU: application to exact-exchange calculations of the stability of elemental boron

Quantum chemical many-body theory on heterogeneous nodes

The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations

Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs)

Acceleration of Streamed Tensor Contraction Expressions on GPGPU-Based Clusters

Accelerating S3D: A GPGPU Case Study

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

A GPU solvent-solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software

OpenMM: A Hardware-Independent Framework for Molecular Simulations

A massively multicore parallelization of the Kohn-Sham energy gradients

Two-electron integral evaluation on the graphics processor unit

Graphical Processing Units for Quantum Chemistry

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

Most viewed papers (last 30 days)