Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment
- Autores
- García Garino, Carlos; Bringa, Eduardo M.; Millán, Emmanuel N.
- Año de publicación
- 2012
- Idioma
- inglés
- Tipo de recurso
- documento de conferencia
- Estado
- versión publicada
- Descripción
- Molecular Dynamics (MD) simulations can help to utimingnderstand an immense number of phenomena at the nano and microscale. They often require the exploration of large parameter space, and a possible parallelization strategy consists of sending different parameter sets to different processors. Here we present such approach using a hybrid environment of Graphic Processing Units (GPUs) and CPU cores. We take advantage of the software LAMMPS (lammps.sandia.gov), which is already prepared to run in a hybrid environment, in order to do an efficient parameter sweep. One example is presented in this work: the collision of two clusters is sampled over a multivariate space to obtain information on the resulting structural properties.
Eje: Workshop Procesamiento distribuido y paralelo (WPDP)
Red de Universidades con Carreras en Informática (RedUNCI) - Materia
-
Ciencias Informáticas
General purpose GPU
parameter sweep
Molecular Dynamics
Parallel
Simulation
Environments
Distributed - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/23634
Ver los metadatos del registro completo
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Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environmentGarcía Garino, CarlosBringa, Eduardo M.Millán, Emmanuel N.Ciencias InformáticasGeneral purpose GPUparameter sweepMolecular DynamicsParallelSimulationEnvironmentsDistributedMolecular Dynamics (MD) simulations can help to utimingnderstand an immense number of phenomena at the nano and microscale. They often require the exploration of large parameter space, and a possible parallelization strategy consists of sending different parameter sets to different processors. Here we present such approach using a hybrid environment of Graphic Processing Units (GPUs) and CPU cores. We take advantage of the software LAMMPS (lammps.sandia.gov), which is already prepared to run in a hybrid environment, in order to do an efficient parameter sweep. One example is presented in this work: the collision of two clusters is sampled over a multivariate space to obtain information on the resulting structural properties.Eje: Workshop Procesamiento distribuido y paralelo (WPDP)Red de Universidades con Carreras en Informática (RedUNCI)2012-10info:eu-repo/semantics/conferenceObjectinfo:eu-repo/semantics/publishedVersionObjeto de conferenciahttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/23634enginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/2.5/ar/Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T10:55:31Zoai:sedici.unlp.edu.ar:10915/23634Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 10:55:31.766SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment |
| title |
Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment |
| spellingShingle |
Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment García Garino, Carlos Ciencias Informáticas General purpose GPU parameter sweep Molecular Dynamics Parallel Simulation Environments Distributed |
| title_short |
Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment |
| title_full |
Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment |
| title_fullStr |
Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment |
| title_full_unstemmed |
Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment |
| title_sort |
Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment |
| dc.creator.none.fl_str_mv |
García Garino, Carlos Bringa, Eduardo M. Millán, Emmanuel N. |
| author |
García Garino, Carlos |
| author_facet |
García Garino, Carlos Bringa, Eduardo M. Millán, Emmanuel N. |
| author_role |
author |
| author2 |
Bringa, Eduardo M. Millán, Emmanuel N. |
| author2_role |
author author |
| dc.subject.none.fl_str_mv |
Ciencias Informáticas General purpose GPU parameter sweep Molecular Dynamics Parallel Simulation Environments Distributed |
| topic |
Ciencias Informáticas General purpose GPU parameter sweep Molecular Dynamics Parallel Simulation Environments Distributed |
| dc.description.none.fl_txt_mv |
Molecular Dynamics (MD) simulations can help to utimingnderstand an immense number of phenomena at the nano and microscale. They often require the exploration of large parameter space, and a possible parallelization strategy consists of sending different parameter sets to different processors. Here we present such approach using a hybrid environment of Graphic Processing Units (GPUs) and CPU cores. We take advantage of the software LAMMPS (lammps.sandia.gov), which is already prepared to run in a hybrid environment, in order to do an efficient parameter sweep. One example is presented in this work: the collision of two clusters is sampled over a multivariate space to obtain information on the resulting structural properties. Eje: Workshop Procesamiento distribuido y paralelo (WPDP) Red de Universidades con Carreras en Informática (RedUNCI) |
| description |
Molecular Dynamics (MD) simulations can help to utimingnderstand an immense number of phenomena at the nano and microscale. They often require the exploration of large parameter space, and a possible parallelization strategy consists of sending different parameter sets to different processors. Here we present such approach using a hybrid environment of Graphic Processing Units (GPUs) and CPU cores. We take advantage of the software LAMMPS (lammps.sandia.gov), which is already prepared to run in a hybrid environment, in order to do an efficient parameter sweep. One example is presented in this work: the collision of two clusters is sampled over a multivariate space to obtain information on the resulting structural properties. |
| publishDate |
2012 |
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2012-10 |
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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 |
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eng |
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