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GPU acceleration of cutoff pair potentials for molecular modeling applications

Christopher I. Rodrigues, David J. Hardy, John E. Stone, Klaus Schulten, Wen Mei

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Tags: Algorithms, Biology, Chemistry, CUDA, Medicine, Molecular dynamics, nVidia, Tesla C870

October 28, 2010 by hgpu

Adapting a message-driven parallel application to GPU-accelerated clusters

James C. Phillips, John E. Stone, Klaus Schulten

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Tags: Computer science, CUDA, GPU cluster, Molecular dynamics, nVidia, nVidia Quadro FX 5600

October 28, 2010 by hgpu

GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers

Toshiaki Iitaka

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Tags: Computational Physics, CUDA, Materials Science, Molecular dynamics, nVidia, nVidia GeForce 8800 GTX, Physics

October 28, 2010 by hgpu

An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware

M. J. Harvey, G. De Fabritiis

Tags: Chemistry, Computational chemistry, Molecular dynamics, nVidia

October 28, 2010 by hgpu

GPU acceleration of a production molecular docking code

Bharat Sukhwani, Martin C. Herbordt

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Tags: Bioinformatics, Biophysics, Chemistry, FPGA, Molecular dynamics, nVidia, Tesla C1060

October 27, 2010 by hgpu

GPU accelerated molecular dynamics simulation of thermal conductivities

Juekuan Yang, Yujuan Wang, Yunfei Chen

Tags: Computational Physics, Molecular dynamics, nVidia, Physics

October 27, 2010 by hgpu

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

M. J. Harvey, G. Giupponi, G. De Fabritiis

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Tags: Biological Physics, Chemistry, Computational Physics, CUDA, GPU cluster, Molecular dynamics, nVidia, nVidia GeForce GTX 280, Package, Physics, Tesla C1060

October 27, 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

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high performance computing on graphics processing units: hgpu.org

GPU acceleration of cutoff pair potentials for molecular modeling applications

Adapting a message-driven parallel application to GPU-accelerated clusters

GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers

An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware

GPU acceleration of a production molecular docking code

GPU accelerated molecular dynamics simulation of thermal conductivities

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

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

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