Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods
© 2017 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 38(2017), 11 vom: 30. Apr., Seite 830-841 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2017
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, U.S. Gov't, Non-P.H.S. MP2 energy savings multithreading oversubscription semi-direct algorithms |
| Zusammenfassung: | © 2017 Wiley Periodicals, Inc. 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 |
|---|---|
| Beschreibung: | Date Completed 04.03.2019 Date Revised 04.03.2019 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24756 |