Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms
Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero et al. applied to simulation of methane hydrates, using systems consisting of sev...
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| Language: | English |
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MDPI AG
2013-06-01
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| Series: | Energies |
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| Online Access: | http://www.mdpi.com/1996-1073/6/6/3072 |
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doaj-b8e75f7849674f08b25361df0efcaa5c2020-11-24T22:37:27ZengMDPI AGEnergies1996-10732013-06-01663072308110.3390/en6063072Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene PlatformsNiall J. EnglishMassively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero et al. applied to simulation of methane hydrates, using systems consisting of several million particles, on a variety of Blue Gene/L, P and Q platforms. It was found that the newer Blue Gene/Q platform offers attractive performance for massively-parallel simulation.http://www.mdpi.com/1996-1073/6/6/3072hydrateBlue Genemolecular dynamics |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Niall J. English |
| spellingShingle |
Niall J. English Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms Energies hydrate Blue Gene molecular dynamics |
| author_facet |
Niall J. English |
| author_sort |
Niall J. English |
| title |
Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms |
| title_short |
Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms |
| title_full |
Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms |
| title_fullStr |
Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms |
| title_full_unstemmed |
Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms |
| title_sort |
massively-parallel molecular dynamics simulation of clathrate hydrates on blue gene platforms |
| publisher |
MDPI AG |
| series |
Energies |
| issn |
1996-1073 |
| publishDate |
2013-06-01 |
| description |
Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero et al. applied to simulation of methane hydrates, using systems consisting of several million particles, on a variety of Blue Gene/L, P and Q platforms. It was found that the newer Blue Gene/Q platform offers attractive performance for massively-parallel simulation. |
| topic |
hydrate Blue Gene molecular dynamics |
| url |
http://www.mdpi.com/1996-1073/6/6/3072 |
| work_keys_str_mv |
AT nialljenglish massivelyparallelmoleculardynamicssimulationofclathratehydratesonbluegeneplatforms |
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1725717037366378496 |