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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21531
|2 doi
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|a pubmed24n0666.xml
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|a (DE-627)NLM199779295
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|a (NLM)20652982
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|a DE-627
|b ger
|c DE-627
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|a eng
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|a Umeda, Hiroaki
|e verfasserin
|4 aut
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|a Parallel Fock matrix construction with distributed shared memory model for the FMO-MO method
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|c 2010
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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
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|2 rdacarrier
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|a Date Completed 14.01.2011
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|a Date Revised 01.12.2018
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|a published: Print
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|a Citation Status MEDLINE
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|a (c) 2010 Wiley Periodicals, Inc.
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|a A parallel Fock matrix construction program for FMO-MO method has been developed with the distributed shared memory model. To construct a large-sized Fock matrix during FMO-MO calculations, a distributed parallel algorithm was designed to make full use of local memory to reduce communication, and was implemented on the Global Array toolkit. A benchmark calculation for a small system indicates that the parallelization efficiency of the matrix construction portion is as high as 93% at 1,024 processors. A large FMO-MO application on the epidermal growth factor receptor (EGFR) protein (17,246 atoms and 96,234 basis functions) was also carried out at the HF/6-31G level of theory, with the frontier orbitals being extracted by a Sakurai-Sugiura eigensolver. It takes 11.3 h for the FMO calculation, 49.1 h for the Fock matrix construction, and 10 min to extract 94 eigen-components on a PC cluster system using 256 processors
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Plant Proteins
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|a crambin protein, Crambe abyssinica
|2 NLM
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|a 78783-34-3
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|a ErbB Receptors
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|a EC 2.7.10.1
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|a Inadomi, Yuichi
|e verfasserin
|4 aut
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|a Watanabe, Toshio
|e verfasserin
|4 aut
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|a Yagi, Toru
|e verfasserin
|4 aut
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|a Ishimoto, Takayoshi
|e verfasserin
|4 aut
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|a Ikegami, Tsutomu
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Tadano, Hiroto
|e verfasserin
|4 aut
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| 700 |
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|a Sakurai, Tetsuya
|e verfasserin
|4 aut
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| 700 |
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|a Nagashima, Umpei
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 13 vom: 01. Okt., Seite 2381-8
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:31
|g year:2010
|g number:13
|g day:01
|g month:10
|g pages:2381-8
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|u http://dx.doi.org/10.1002/jcc.21531
|3 Volltext
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