Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment

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...

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Detalles Bibliográficos
Autores principales: García Garino, Carlos, Bringa, Eduardo M., Millán, Emmanuel N.
Formato: Objeto de conferencia
Lenguaje:Inglés
Publicado: 2012
Materias:
Ciencias Informáticas
General purpose GPU
parameter sweep
Molecular Dynamics
Parallel
Simulation
Environments
Distributed
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/23634
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-23634
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Informáticas
General purpose GPU
parameter sweep
Molecular Dynamics
Parallel
Simulation
Environments
Distributed
spellingShingle Ciencias Informáticas
General purpose GPU
parameter sweep
Molecular Dynamics
Parallel
Simulation
Environments
Distributed
García Garino, Carlos
Bringa, Eduardo M.
Millán, Emmanuel N.
Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment
topic_facet Ciencias Informáticas
General purpose GPU
parameter sweep
Molecular Dynamics
Parallel
Simulation
Environments
Distributed
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.
format Objeto de conferencia
Objeto de conferencia
author García Garino, Carlos
Bringa, Eduardo M.
Millán, Emmanuel N.
author_facet García Garino, Carlos
Bringa, Eduardo M.
Millán, Emmanuel N.
author_sort García Garino, Carlos
title Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment
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
publishDate 2012
url http://sedici.unlp.edu.ar/handle/10915/23634
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AT bringaeduardom parallelexecutionofaparametersweepformoleculardynamicssimulationsinahybridgpucpuenvironment
AT millanemmanueln parallelexecutionofaparametersweepformoleculardynamicssimulationsinahybridgpucpuenvironment
bdutipo_str Repositorios
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