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Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

Ivan S. Ufimtsev, Todd J. Martinez

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Tags: Chemistry, Computational chemistry, CUDA, Molecular dynamics, Molecular modeling, nVidia, nVidia GeForce GTX 295

November 25, 2010 by hgpu

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Ivan S. Ufimtsev, Todd J. Martinez

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Tags: Chemistry, Computational chemistry, CUDA, Molecular modeling, nVidia, nVidia GeForce 8800 GTX, nVidia GeForce GTX 280

November 21, 2010 by hgpu

Enhanced molecular dynamics performance with a programmable graphics processor

D. C. Rapaport

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Tags: Chemistry, Computational chemistry, Computational Physics, CUDA, Molecular dynamics, nVidia, nVidia Quadro FX 770 M, Physics

November 13, 2010 by hgpu

Efficient nonbonded interactions for molecular dynamics on a graphics processing unit

P. Eastman, V. S. Pande

Tags: Chemistry, Computational chemistry, Molecular dynamics, Solvent effects

November 7, 2010 by hgpu

MDLab: A molecular dynamics simulation prototyping environment

Trevor Cickovski, Santanu Chatterjee, Jacob Wenger, Christopher R. Sweet, Jesus A. Izaguirre

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Source codes

Tags: Chemistry, Computational chemistry, CUDA, Molecular dynamics, nVidia, Package, Python

November 6, 2010 by hgpu

Iterative induced dipoles computation for molecular mechanics on GPUs

Frederico Pratas,Ricardo A. Mata,Leonel Sousa

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Tags: Chemistry, Computational chemistry, Computer science, CUDA, Molecular dynamics, nVidia, nVidia GeForce 8800 GT, nVidia GeForce GTX 285

November 5, 2010 by hgpu

Parallel, stochastic measurement of molecular surface area

D. Juba, A. Varshney

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

November 3, 2010 by hgpu

PAPER – Accelerating parallel evaluations of ROCS

Imran S. Haque, Vijay S. Pande

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Tags: Chemistry, Computational chemistry, CUDA, Molecular overlay, nVidia, nVidia GeForce 8600 GT, nVidia GeForce 8800 GTX, nVidia GeForce GTX 280, Package, ROCS, Shape comparison

November 3, 2010 by hgpu

Accelerating Resolution-of-the-Identity Second-Order Moller-Plesset Quantum Chemistry Calculations with Graphical Processing Units

Leslie Vogt, Roberto Olivares-Amaya, Sean Kermes, Yihan Shao, Carlos Amador-Bedolla, Alan Aspuru-Guzik

Tags: Chemistry, Computational chemistry, CUBLAS, CUDA, Molecular modeling, nVidia, nVidia Quadro FX 5600

November 2, 2010 by hgpu

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

Ivan S. Ufimtsev, Todd J. Martinez

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

October 30, 2010 by hgpu

Accelerating Density Functional Calculations with Graphics Processing Unit

Koji Yasuda

Tags: Chemistry, Computational chemistry, Molecular modeling

October 30, 2010 by hgpu

Accelerating molecular modeling applications with graphics processors

John E. Stone, James C. Phillips, Peter L. Freddolino, David J. Hardy, Leonardo G. Trabuco, Klaus Schulten

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Tags: Chemistry, Computational chemistry, CUDA, Electrostatic potential, Molecular dynamics, Molecular modeling, Multilevel summation, nVidia, nVidia GeForce 8800 GTX

October 30, 2010 by hgpu

Over-synchronization in GPU Programs

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

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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

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

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

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high performance computing on graphics processing units: hgpu.org

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Enhanced molecular dynamics performance with a programmable graphics processor

Efficient nonbonded interactions for molecular dynamics on a graphics processing unit

MDLab: A molecular dynamics simulation prototyping environment

Iterative induced dipoles computation for molecular mechanics on GPUs

Parallel, stochastic measurement of molecular surface area

PAPER – Accelerating parallel evaluations of ROCS

Accelerating Resolution-of-the-Identity Second-Order Moller-Plesset Quantum Chemistry Calculations with Graphical Processing Units

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

Accelerating Density Functional Calculations with Graphics Processing Unit

Accelerating molecular modeling applications with graphics processors

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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

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