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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24756
|2 doi
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|a pubmed25n0898.xml
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Fought, Ellie L
|e verfasserin
|4 aut
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| 245 |
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|a Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods
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|c 2017
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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 04.03.2019
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|a Date Revised 04.03.2019
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a In this work, the effect of oversubscription is evaluated, via calling 2n, 3n, or 4n processes for n physical cores, on semi-direct MP2 energy and gradient calculations and RI-MP2 energy calculations with the cc-pVTZ basis using NWChem. Results indicate that on both Intel and AMD platforms, oversubscription reduces total time to solution on average for semi-direct MP2 energy calculations by 25-45% and reduces total energy consumed by the CPU and DRAM on average by 10-15% on the Intel platform. Semi-direct gradient time to solution is shortened on average by 8-15% and energy consumption is decreased by 5-10%. Linear regression analysis shows a strong correlation between time to solution and total energy consumed. Oversubscribing during RI-MP2 calculations results in performance degradations of 30-50% at the 4n level. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, U.S. Gov't, Non-P.H.S.
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| 650 |
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|a MP2
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| 650 |
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|a energy savings
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|a multithreading
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|a oversubscription
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|a semi-direct algorithms
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1 |
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|a Sundriyal, Vaibhav
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Sosonkina, Masha
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Windus, Theresa L
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 11 vom: 30. Apr., Seite 830-841
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:38
|g year:2017
|g number:11
|g day:30
|g month:04
|g pages:830-841
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|u http://dx.doi.org/10.1002/jcc.24756
|3 Volltext
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