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...
Guardado en:
| Autores principales: | , , |
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| Formato: | Objeto de conferencia |
| Lenguaje: | Inglés |
| Publicado: |
2012
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/23634 |
| Aporte de: |
| Sumario: | 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. |
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