high performance computing on graphics processing units: hgpu.org

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Scaling up scientific computations by using map-reduce-like control flow on NUMA architectures

Vlad Slavici

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Tags: Algorithms, Chemistry, Computational chemistry, CUDA, MapReduce, Matrix multiplication, nVidia, Tesla M2090, Thesis

April 3, 2013 by hgpu

An application of graphical numerical accelerators in simulations of ion-transport through biological membranes

A. Gorecki

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Tags: Chemistry, CUDA, Differential equations, Electrochemistry, nVidia, ODEs, Ordinary differential equations, Tesla C870

March 26, 2013 by hgpu

Parallelization with Different API on Multicore Architecture

Georg Rempfer

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Tags: Chemistry, CUDA, Liquid crystals, nVidia, nVidia GeForce GTX 680, Physics, Statistical Mechanics, Thesis

March 18, 2013 by hgpu

Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures

Ardita Shkurti, Mario Orsi, Enrico Macii, Elisa Ficarra, Andrea Acquaviva

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 480

March 2, 2013 by hgpu

Acceleration of the MMFF94 routines within OpenBabel using Eigen and OpenCL

Omar Valerio Minero

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

February 28, 2013 by hgpu

Parallel simulation of population balance model-based particulate processes using multi-core CPUs and GPUs

Anuj V. Prakash, Anwesha Chaudhury, Rohit Ramachandran

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Tags: Chemistry, Computer science, CUDA, nVidia, nVidia GeForce GTX 280, Pharmaceuticals

February 27, 2013 by hgpu

Extending the Computational Application of Reaction-Diffusion Chemistry by Modelling Artificial Neural Networks

James Stovold

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Tags: Biology, Chemistry, CUDA, Neural networks, nVidia, nVidia GeForce 9600 M GT

February 12, 2013 by hgpu

Long Timestep Molecular Dynamics on the Graphical Processing Unit

James C. Sweet, Ronald J. Nowling, Trevor Cickovski, Christopher R. Sweet, Vijay S. Pande, Jesus A. Izaguirre

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Tags: Biology, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 580, OpenCL, Package

January 4, 2013 by hgpu

Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment

Emmanuel N. Millan, Carlos Garcia Garino, Eduardo M. Bringa

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Tags: Chemistry, CUDA, Molecular dynamics, nVidia, OpenMPI, Package, Ruby, Tesla C2050

November 10, 2012 by hgpu

Adapting Irregular Computations to Large CPU-GPU Clusters in the MADNESS Framework

Vlad Slavici, Raghu Varier, Gene Cooperman, Robert J. Harrison

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Tags: Chemistry, Computational chemistry, Computer science, CUBLAS, CUDA, GPU cluster, nVidia, Tesla M2090

November 6, 2012 by hgpu

A GPU Support for Large Scale Quantum Chemistry Applications

Selva Kumar Sengottaiyan, Fang Liu, Masha Sosonkina

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Tags: Chemistry, CUDA, nVidia, Tesla C2070, Visualization

September 1, 2012 by hgpu

Path Integral Approaches and Graphics Processing Unit Tools for Quantum Molecular Dynamics Simulations

Stephen Joel Constable

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, OpenCL, Thesis

August 30, 2012 by hgpu

CLUEstering: a high-performance density-based clustering library for scientific computing

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high performance computing on graphics processing units: hgpu.org

Scaling up scientific computations by using map-reduce-like control flow on NUMA architectures

An application of graphical numerical accelerators in simulations of ion-transport through biological membranes

Parallelization with Different API on Multicore Architecture

Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures

Acceleration of the MMFF94 routines within OpenBabel using Eigen and OpenCL

Parallel simulation of population balance model-based particulate processes using multi-core CPUs and GPUs

Extending the Computational Application of Reaction-Diffusion Chemistry by Modelling Artificial Neural Networks

Long Timestep Molecular Dynamics on the Graphical Processing Unit

Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment

Adapting Irregular Computations to Large CPU-GPU Clusters in the MADNESS Framework

A GPU Support for Large Scale Quantum Chemistry Applications

Path Integral Approaches and Graphics Processing Unit Tools for Quantum Molecular Dynamics Simulations

Recent source codes

CLUEstering: a high-performance density-based clustering library for scientific computing

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GPPerf: Energy-Aware GPU Performance Prediction and Optimization Framework

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Gaia AVU-GSR

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

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