high performance computing on graphics processing units: hgpu.org

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GPU Acceleration of High-Speed Collision Molecular Dynamics Simulation

Canqun Yang, Qiang Wu, Juan Chen, Zhen Ge

Tags: Chemistry, CUDA, Molecular dynamics, nVidia, Tesla C870

March 25, 2011 by hgpu

Evaluating force field accuracy with long-time simulations of a beta-hairpin tryptophan zipper peptide

N. R. Hayre, R. R. Singh, D. L. Cox

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Tags: Biophysics, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 285

March 22, 2011 by hgpu

Fast heterogeneous computing with CUDA compatible Tesla GPU computing processor (personal supercomputing)

D. Kumar, M. A. Qadeer

Tags: Computer science, CUDA, Heterogeneous systems, Molecular dynamics, nVidia, Tesla

March 8, 2011 by hgpu

General-purpose molecular dynamics simulations on GPU-based clusters

Christian R. Trott, Lars Winterfeld, Paul S. Crozier

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Source codes

Tags: Computational Physics, Condensed matter, CUDA, GPU cluster, Materials Science, Molecular dynamics, MPI, nVidia, nVidia GeForce GTX 280, nVidia GeForce GTX 295, Package, Performance, Physics, Tesla C1060, Tesla S1070

March 8, 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

A Resource-Efficient Computing Paradigm for Computational Protein Modeling Applications

Yaohang Li, Douglas Wardell, Vincent Freeh

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Tags: Algorithms, Biology, Molecular dynamics

February 24, 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

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

High-precision molecular dynamics simulation of UO2-PuO2: superionic transition in uranium dioxide

S.I. Potashnikov, A.S. Boyarchenkov, K.A. Nekrasov, A.Ya. Kupryazhkin

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Tags: Condensed matter, CUDA, Materials Science, Molecular dynamics, nVidia, Physics

February 9, 2011 by hgpu

High-precision molecular dynamics simulation of UO2-PuO2: pair potentials comparison

S.I. Potashnikov, A.S. Boyarchenkov, K.A. Nekrasov, A.Ya. Kupryazhkin

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Tags: Condensed matter, CUDA, Materials Science, Molecular dynamics, nVidia, Physics

February 9, 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

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

GPU Acceleration of High-Speed Collision Molecular Dynamics Simulation

Evaluating force field accuracy with long-time simulations of a beta-hairpin tryptophan zipper peptide

Fast heterogeneous computing with CUDA compatible Tesla GPU computing processor (personal supercomputing)

General-purpose molecular dynamics simulations on GPU-based clusters

Performance of inverse atomistic scale fracture modeling on GPGPU architectures

Accelerating Molecular Dynamics Simulations with GPUs

A Resource-Efficient Computing Paradigm for Computational Protein Modeling Applications

Production Floating Point Applications on FPGAs

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

High-precision molecular dynamics simulation of UO2-PuO2: superionic transition in uranium dioxide

High-precision molecular dynamics simulation of UO2-PuO2: pair potentials comparison

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

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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