high performance computing on graphics processing units: hgpu.org

hgpu.org » Molecular dynamics

Fast multipole methods on a cluster of GPUs for the meshless simulation of turbulence

R. Yokota, T. Narumi, R. Sakamaki, S. Kameoka, S. Obi, K. Yasuoka

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Tags: CUDA, Fast multipole method, Fluid dynamics, GPU cluster, Molecular dynamics, nVidia, nVidia GeForce 8800 GT, Physics

November 28, 2010 by hgpu

Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs

Feiguo Chen, Wei Ge, Jinghai Li

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Tags: Chemistry, CUDA, GPU cluster, Molecular dynamics, MPI, nVidia, Tesla C870

November 27, 2010 by hgpu

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

GPU-accelerated molecular modeling coming of age

John E. Stone, David J. Hardy, Ivan S. Ufimtsev, Klaus Schulten

Tags: Chemistry, Molecular dynamics, Molecular modeling

November 22, 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

Langevin dynamics simulations of biomolecules on graphics processors

A. Zhmurov, R. I. Dima, Y. Kholodov, V. Barsegov

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Tags: Biological Physics, Biomolecules, Condensed matter, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 295, Physics, Soft Condensed Matter

November 12, 2010 by hgpu

Sop-GPU: Accelerating biomolecular simulations in the centisecond timescale using graphics processors

A. Zhmurov, R. I. Dima, Y. Kholodov, V. Barsegov

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Tags: Bioinformatics, Biomolecular assemblies, Chemistry, CUDA, Dynamic force spectroscopy, Langevin dynamics, Molecular dynamics, nVidia, nVidia GeForce GTX 295

November 9, 2010 by hgpu

General purpose Molecular Dynamics Simulations on GPUs: Issues of Pair Forces and Scaling to large Clusters

Christian Trott, Lars Winterfeld

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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

November 9, 2010 by hgpu

A molecular docking system using CUDA

Youngtae Roh, Jun Lee, Sungjun Park, Jee I. Kim

Tags: Bioinformatics, Biology, Biophysics, Chemistry, Molecular dynamics

November 9, 2010 by hgpu

N-Body Simulations on GPUs

Erich Elsen, V. Vishal, Mike Houston, Vijay Pande, Pat Hanrahan, Eric Darve

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Tags: ATI, ATI Radeon X1900, ATI Stream, Brook, Computational Engineering, Computer science, Molecular dynamics, N-body simulation, Stellar dynamics

November 8, 2010 by hgpu

GPU-accelerated molecular dynamics simulation for study of liquid crystalline flows

Alfeus Sunarso, Tomohiro Tsuji, Shigeomi Chono

Tags: Computational Physics, Liquid crystals, Molecular dynamics, Physics

November 7, 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

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

See all packages

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high performance computing on graphics processing units: hgpu.org

Fast multipole methods on a cluster of GPUs for the meshless simulation of turbulence

Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs

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

GPU-accelerated molecular modeling coming of age

Enhanced molecular dynamics performance with a programmable graphics processor

Langevin dynamics simulations of biomolecules on graphics processors

Sop-GPU: Accelerating biomolecular simulations in the centisecond timescale using graphics processors

General purpose Molecular Dynamics Simulations on GPUs: Issues of Pair Forces and Scaling to large Clusters

A molecular docking system using CUDA

N-Body Simulations on GPUs

GPU-accelerated molecular dynamics simulation for study of liquid crystalline flows

Efficient nonbonded interactions for molecular dynamics on a graphics processing unit

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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