GP-GPU Processing of Molecular Dynamics Simulations

Graphics Processing Units (GPUs) is an emergent hardware technology potentially suitable for High Performance Applications. In this work GPU processing of Molecular Dynamics (MD) simulations is discussed. An overview of GPU architecture is provided and its main features are outlined. Some relevant a...

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Detalles Bibliográficos
Autores principales: Millán Kujtiuk, Emmanuel, Bringa, Eduardo M., Higginbotham, Andrew, García Garino, Carlos
Formato: Objeto de conferencia
Lenguaje:Inglés
Publicado: 2010
Materias:
Ciencias Informáticas
GPU
Simulación
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/152728
http://39jaiio.sadio.org.ar/sites/default/files/39jaiio-hpc-06.pdf
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-152728
record_format dspace
spelling I19-R120-10915-1527282023-05-10T20:03:00Z http://sedici.unlp.edu.ar/handle/10915/152728 http://39jaiio.sadio.org.ar/sites/default/files/39jaiio-hpc-06.pdf issn:1851-9326 GP-GPU Processing of Molecular Dynamics Simulations Millán Kujtiuk, Emmanuel Bringa, Eduardo M. Higginbotham, Andrew García Garino, Carlos 2010 2010 2023-05-10T16:46:36Z en Ciencias Informáticas GPU Simulación Graphics Processing Units (GPUs) is an emergent hardware technology potentially suitable for High Performance Applications. In this work GPU processing of Molecular Dynamics (MD) simulations is discussed. An overview of GPU architecture is provided and its main features are outlined. Some relevant atomistic MD applications are processed using GPU hardware. The same applications are simulated using CPU oriented applications as well in order to obtain comparable results. In this case both serial and MPI codes are considered. Wall-clock timing of GPU results obtained with a relatively low-end card are found to be comparable to timing from multiple core clusters. Sociedad Argentina de Informática e Investigación Operativa Objeto de conferencia Objeto de conferencia http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) application/pdf 3234-3248
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Informáticas
GPU
Simulación
spellingShingle Ciencias Informáticas
GPU
Simulación
Millán Kujtiuk, Emmanuel
Bringa, Eduardo M.
Higginbotham, Andrew
García Garino, Carlos
GP-GPU Processing of Molecular Dynamics Simulations
topic_facet Ciencias Informáticas
GPU
Simulación
description Graphics Processing Units (GPUs) is an emergent hardware technology potentially suitable for High Performance Applications. In this work GPU processing of Molecular Dynamics (MD) simulations is discussed. An overview of GPU architecture is provided and its main features are outlined. Some relevant atomistic MD applications are processed using GPU hardware. The same applications are simulated using CPU oriented applications as well in order to obtain comparable results. In this case both serial and MPI codes are considered. Wall-clock timing of GPU results obtained with a relatively low-end card are found to be comparable to timing from multiple core clusters.
format Objeto de conferencia
Objeto de conferencia
author Millán Kujtiuk, Emmanuel
Bringa, Eduardo M.
Higginbotham, Andrew
García Garino, Carlos
author_facet Millán Kujtiuk, Emmanuel
Bringa, Eduardo M.
Higginbotham, Andrew
García Garino, Carlos
author_sort Millán Kujtiuk, Emmanuel
title GP-GPU Processing of Molecular Dynamics Simulations
title_short GP-GPU Processing of Molecular Dynamics Simulations
title_full GP-GPU Processing of Molecular Dynamics Simulations
title_fullStr GP-GPU Processing of Molecular Dynamics Simulations
title_full_unstemmed GP-GPU Processing of Molecular Dynamics Simulations
title_sort gp-gpu processing of molecular dynamics simulations
publishDate 2010
url http://sedici.unlp.edu.ar/handle/10915/152728
http://39jaiio.sadio.org.ar/sites/default/files/39jaiio-hpc-06.pdf
work_keys_str_mv AT millankujtiukemmanuel gpgpuprocessingofmoleculardynamicssimulations
AT bringaeduardom gpgpuprocessingofmoleculardynamicssimulations
AT higginbothamandrew gpgpuprocessingofmoleculardynamicssimulations
AT garciagarinocarlos gpgpuprocessingofmoleculardynamicssimulations
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