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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21809
|2 doi
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|a eng
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|a Uejima, Yutaka
|e verfasserin
|4 aut
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|a Acceleration of a QM/MM-QMC simulation using GPU
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|c 2011
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 19.05.2015
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|a Date Revised 03.11.2014
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a We accelerated an ab initio molecular QMC calculation by using GPGPU. Only the bottle-neck part of the calculation is replaced by CUDA subroutine and performed on GPU. The performance on a (single core CPU + GPU) is compared with that on a (single core CPU with double precision), getting 23.6 (11.0) times faster calculations in single (double) precision treatments on GPU. The energy deviation caused by the single precision treatment was found to be within the accuracy required in the calculation, ∼10(-5) hartree. The accelerated computational nodes mounting GPU are combined to form a hybrid MPI cluster on which we confirmed the performance linearly scales to the number of nodes
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|a Journal Article
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|a CUDA
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|a FMO
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|a GPGPU
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|a MPI
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|a QM/MM
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| 650 |
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|a electronic structure
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|a quantum Monte Carlo
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|a Terashima, Tomoharu
|e verfasserin
|4 aut
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|a Maezono, Ryo
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 10 vom: 30. Juli, Seite 2264-72
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:10
|g day:30
|g month:07
|g pages:2264-72
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|u http://dx.doi.org/10.1002/jcc.21809
|3 Volltext
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