high performance computing on graphics processing units: hgpu.org

Applications

hgpu.org » Applications » Chemistry

Redesigning combustion modeling algorithms for the Graphics Processing Unit (GPU): Chemical kinetic rate evaluation and ordinary differential equation integration

Yu Shi, William H. Green, Hsi-Wu Wong, Oluwayemisi O. Oluwole

Tags: Chemistry, Computational modelling, CUDA, nVidia, nVidia GeForce GTX 260, Tesla C2050

March 4, 2011 by hgpu

Performance of inverse atomistic scale fracture modeling on GPGPU architectures

A.P. Iliopoulos, J.G. Michopoulos, S.G. Lambrakos, N. Bernstein

Tags: Chemistry, Molecular dynamics, Performance

March 1, 2011 by hgpu

Accelerating Molecular Dynamics Simulations with GPUs

John Paul Walters, Vidyananth Balu, Vipin Chaudhary, David Kofke, Andrew Schultz

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Tags: Chemistry, CUDA, Molecular dynamics, Molecular simulation, nVidia, nVidia GeForce 8800 GTX

February 28, 2011 by hgpu

Accelerating Energy Minimization using Graphics Processors

Bharat Sukhwani, Martin C. Herbordt

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Tags: Chemistry, CUDA, Molecular modeling, nVidia, Tesla C1060

February 22, 2011 by hgpu

Production Floating Point Applications on FPGAs

Martin C. Herbordt, Bharat Sukhwani, Matt Chiu, Md. Ashfaq Khan

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Tags: Chemistry, Computer science, CUDA, FPGA, Molecular dynamics, Molecular modeling, nVidia, Tesla C1060

February 22, 2011 by hgpu

Evaluating one-sided programming models for GPU cluster computations

Jeff R. Hammond and A. Eugene DePrince III

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Tags: Chemistry, Computer science, CUDA, GPU cluster, Matrix multiplication, nVidia, Tesla T10

February 17, 2011 by hgpu

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

SimSYCL: Synchronous, single-threaded, library-only SYCL implementation for debugging and verification

SimSYCL: A SYCL Implementation Targeting Development, Debugging, Simulation and Conformance

gpu_tracker: Context manager and CLI that tracks the computational-resource-usage of a code block or shell command, particularly the GPU usage

gpu_tracker: Python package for tracking and profiling GPU utilization in both desktop and high-performance computing environments

CIFAR-10 Airbench: 94% on CIFAR-10 in 3.29 second

94% on CIFAR-10 in 3.29 Seconds on a Single GPU

LOOPer: a polyhedral compiler for expressing fast and portable data parallel algorithms

LOOPer: A Learned Automatic Code Optimizer For Polyhedral Compilers

OpenMC Monte Carlo Code

Performance Portable Monte Carlo Particle Transport on Intel, NVIDIA, and AMD GPUs

Polygeist: C/C++ frontend for MLIR

Retargeting and Respecializing GPU Workloads for Performance Portability

Parallel Gaussian process with kernel approximation in CUDA

See all packages

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high performance computing on graphics processing units: hgpu.org

Applications

Redesigning combustion modeling algorithms for the Graphics Processing Unit (GPU): Chemical kinetic rate evaluation and ordinary differential equation integration

Performance of inverse atomistic scale fracture modeling on GPGPU architectures

Accelerating Molecular Dynamics Simulations with GPUs

Accelerating Energy Minimization using Graphics Processors

Production Floating Point Applications on FPGAs

Evaluating one-sided programming models for GPU cluster computations

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

Recent source codes

SimSYCL: Synchronous, single-threaded, library-only SYCL implementation for debugging and verification

GPU plugin for PySCF

QArray

Celerity: High-level C++ for Accelerator Clusters

gpu_tracker: Context manager and CLI that tracks the computational-resource-usage of a code block or shell command, particularly the GPU usage

CIFAR-10 Airbench: 94% on CIFAR-10 in 3.29 second

LOOPer: a polyhedral compiler for expressing fast and portable data parallel algorithms

OpenMC Monte Carlo Code

Polygeist: C/C++ frontend for MLIR

Parallel Gaussian process with kernel approximation in CUDA

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