GP-GPU Processing of Molecular Dynamics Simulations

Autores
Millán Kujtiuk, Emmanuel; Bringa, Eduardo M.; Higginbotham, Andrew; García Garino, Carlos
Año de publicación
2010
Idioma
inglés
Tipo de recurso
documento de conferencia
Estado
versión publicada
Descripción
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
Materia
Ciencias Informáticas
GPU
Simulación
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/152728
Acceder
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network_acronym_str SEDICI
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network_name_str SEDICI (UNLP)
spelling GP-GPU Processing of Molecular Dynamics SimulationsMillán Kujtiuk, EmmanuelBringa, Eduardo M.Higginbotham, AndrewGarcía Garino, CarlosCiencias InformáticasGPUSimulaciónGraphics 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 Operativa2010info:eu-repo/semantics/conferenceObjectinfo:eu-repo/semantics/publishedVersionObjeto de conferenciahttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdf3234-3248http://sedici.unlp.edu.ar/handle/10915/152728enginfo:eu-repo/semantics/altIdentifier/url/http://39jaiio.sadio.org.ar/sites/default/files/39jaiio-hpc-06.pdfinfo:eu-repo/semantics/altIdentifier/issn/1851-9326info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-03T11:11:25Zoai:sedici.unlp.edu.ar:10915/152728Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 11:11:25.413SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv GP-GPU Processing of Molecular Dynamics Simulations
title GP-GPU Processing of Molecular Dynamics Simulations
spellingShingle GP-GPU Processing of Molecular Dynamics Simulations
Millán Kujtiuk, Emmanuel
Ciencias Informáticas
GPU
Simulación
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
dc.creator.none.fl_str_mv Millán Kujtiuk, Emmanuel
Bringa, Eduardo M.
Higginbotham, Andrew
García Garino, Carlos
author Millán Kujtiuk, Emmanuel
author_facet Millán Kujtiuk, Emmanuel
Bringa, Eduardo M.
Higginbotham, Andrew
García Garino, Carlos
author_role author
author2 Bringa, Eduardo M.
Higginbotham, Andrew
García Garino, Carlos
author2_role author
author
author
dc.subject.none.fl_str_mv Ciencias Informáticas
GPU
Simulación
topic Ciencias Informáticas
GPU
Simulación
dc.description.none.fl_txt_mv 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
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.
publishDate 2010
dc.date.none.fl_str_mv 2010
dc.type.none.fl_str_mv info:eu-repo/semantics/conferenceObject
info:eu-repo/semantics/publishedVersion
Objeto de conferencia
http://purl.org/coar/resource_type/c_5794
info:ar-repo/semantics/documentoDeConferencia
format conferenceObject
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/152728
url http://sedici.unlp.edu.ar/handle/10915/152728
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://39jaiio.sadio.org.ar/sites/default/files/39jaiio-hpc-06.pdf
info:eu-repo/semantics/altIdentifier/issn/1851-9326
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
3234-3248
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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