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Saving time and energy with oversubscription and semi‐direct M øller– P lesset second order perturbation methods
Author(s) -
Fought Ellie L.,
Sundriyal Vaibhav,
Sosonkina Masha,
Windus Theresa L.
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24756
Subject(s) - energy consumption , total energy , energy (signal processing) , perturbation (astronomy) , work (physics) , chemistry , perturbation theory (quantum mechanics) , latency (audio) , physics , computational physics , computer science , thermodynamics , quantum mechanics , engineering , psychology , electrical engineering , displacement (psychology) , psychotherapist , telecommunications
In this work, the effect of oversubscription is evaluated, via calling 2 n , 3 n , or 4 n 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 4 n level. © 2017 Wiley Periodicals, Inc.