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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24000
|2 doi
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|a pubmed24n0836.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Kazachenko, Sergey
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Algorithms for GPU-based molecular dynamics simulations of complex fluids
|b Applications to water, mixtures, and liquid crystals
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 02.12.2015
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|a Date Revised 10.08.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a A custom code for molecular dynamics simulations has been designed to run on CUDA-enabled NVIDIA graphics processing units (GPUs). The double-precision code simulates multicomponent fluids, with intramolecular and intermolecular forces, coarse-grained and atomistic models, holonomic constraints, Nosé-Hoover thermostats, and the generation of distribution functions. Algorithms to compute Lennard-Jones and Gay-Berne interactions, and the electrostatic force using Ewald summations, are discussed. A neighbor list is introduced to improve scaling with respect to system size. Three test systems are examined: SPC/E water; an n-hexane/2-propanol mixture; and a liquid crystal mesogen, 2-(4-butyloxyphenyl)-5-octyloxypyrimidine. Code performance is analyzed for each system. With one GPU, a 33-119 fold increase in performance is achieved compared with the serial code while the use of two GPUs leads to a 69-287 fold improvement and three GPUs yield a 101-377 fold speedup
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|a Journal Article
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|a graphics processing units
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| 650 |
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|a liquid crystals
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|a mixtures
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| 650 |
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|a molecular dynamics simulations
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| 650 |
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|a water
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| 700 |
1 |
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|a Giovinazzo, Mark
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Hall, Kyle Wm
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Cann, Natalie M
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 24 vom: 15. Sept., Seite 1787-804
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:36
|g year:2015
|g number:24
|g day:15
|g month:09
|g pages:1787-804
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|u http://dx.doi.org/10.1002/jcc.24000
|3 Volltext
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