high performance computing on graphics processing units: hgpu.org

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hgpu.org » Applications » Chemistry

Atmospheric Chemistry

Istvan Lagzi, Robert Meszaros, Gyorgyi Gelybo, Adam Leelossy

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Tags: Book, Chemistry, CUDA, Earth and Space Sciences, nVidia, nVidia GeForce 8800 GTS, nVidia GeForce 8800 GTX, Review

April 30, 2014 by hgpu

Parallelization of the Algorithm WHAM with NVIDIA CUDA

Nicolo' Savioli

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce 9500 GT, nVidia GeForce GT 320 M, Physics, Thesis

February 2, 2014 by hgpu

A Highly Extensible Framework for Molecule Dynamic Simulation on GPUs

Xiao Zhang, Wan Guo, Xiao Qin, Xiaonan Zhao

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Tags: Chemistry, CUDA, Molecular dynamics, nVidia, Package, Tesla C2070, Tesla M2070, Tesla S1070

December 8, 2013 by hgpu

PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package

Sudhir B Kylasa, Hasan Metin Aktulga, Ananth Grama

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, Tesla C2050

November 26, 2013 by hgpu

Efficient SDS Simulations on Multi-GPU Nodes of XSEDE High-end Clusters

Samuel Schlachter, Stephen Herbein, Michela Taufer, Shuching Ou, Sandeep Patel, Jeremy S. Logan

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Tags: Chemistry, CUDA, GPU cluster, nVidia, Tesla M2090, Virtualization

October 25, 2013 by hgpu

Implementing Molecular Dynamics on Hybrid High Performance Computers – Three-Body Potentials

W. Michael Brown, Masako Yamada

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, Package, Physics, Tesla K20

August 20, 2013 by hgpu

Molecular Dynamics Simulation of Multi-Scale Flows on GPUs

S. Mulla, S. Ivekovic, J.M. Reese

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Tags: Biology, Chemistry, CUDA, Molecular dynamics, nVidia, OpenCL, Tesla M2075

August 12, 2013 by hgpu

Hybrid Acceleration of a Molecular Dynamics Simulation Using Short-Ranged Potentials

Julian Hornich

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, Tesla M2090, Thesis

July 5, 2013 by hgpu

Modernizing the core quantum chemistry algorithms

Andrey Asadchev

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Tags: Algorithms, Chemistry, Computational chemistry, CUDA, nVidia, Programming techniques, Tesla C2050, Thesis

June 8, 2013 by hgpu

Implementing Continuous Integration Software in an Established Computational Chemistry Software Package

Robin M. Betz, Ross C. Walker

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Tags: Benchmarking, Chemistry, Computational chemistry, CUDA, Molecular dynamics, nVidia, Software Engineering, Tesla M2090

May 21, 2013 by hgpu

Accelerating Population Balance Model-based particulate process simulations via parallel computing

Anuj Varghese Prakash

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Tags: Biochemistry, Chemistry, Computer science, CUDA, Distributed computing, nVidia, nVidia GeForce GTX 280, Thesis

April 26, 2013 by hgpu

GPU-SD and DPD Parallelization for Gromacs tools for molecular dynamics simulations

Nicolae Goga, Siewert Marrink, Ruxandra Cioromela, Florica Moldoveanu

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Tags: Algorithms, Bioinformatics, Biology, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce 9600 GT

April 21, 2013 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

Applications

Atmospheric Chemistry

Parallelization of the Algorithm WHAM with NVIDIA CUDA

A Highly Extensible Framework for Molecule Dynamic Simulation on GPUs

PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package

Efficient SDS Simulations on Multi-GPU Nodes of XSEDE High-end Clusters

Implementing Molecular Dynamics on Hybrid High Performance Computers – Three-Body Potentials

Molecular Dynamics Simulation of Multi-Scale Flows on GPUs

Hybrid Acceleration of a Molecular Dynamics Simulation Using Short-Ranged Potentials

Modernizing the core quantum chemistry algorithms

Implementing Continuous Integration Software in an Established Computational Chemistry Software Package

Accelerating Population Balance Model-based particulate process simulations via parallel computing

GPU-SD and DPD Parallelization for Gromacs tools for molecular dynamics simulations

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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