Proceedings - 2017 IEEE 31st International Parallel and Distributed Processing Symposium Workshops, IPDPSW 2017, pages 1004-1011

Power measurements of hartree-fock algorithms using different storage devices

Publication typeProceedings Article
Publication date2017-05-01
Abstract
In this paper, we analyze energy consumption characteristics of calculation runs with different implementations of the fundamental quantum chemistry method called Hartree-Fock in the popular quantum chemistry package GAMESS. The Hartree-Fock algorithms vary in how electron repulsion integrals are recomputed or stored in memory or disk. Based on our results, storing electron repulsion integrals in memory is shown to be more energy efficient if the storage bandwidth is equal to or higher than the speed of integral generation. Our theoretical models predict that the optimal strategy for improving energy efficiency for Hartree-Fock is to re-compute integrals with high angular momentum and store other integrals in memory or with the recent generation of solid state drives (SSDs). According to our results, the overall energy saving from storing low angular momentum integral in memory rather than re-computing them is 6-10 times for modern Intel® processors. It is, to the best of our knowledge, the first study to improve energy efficiency of Hartree-Fock by examining different options for storing various types of electron repulsion integrals.

Citations by journals

1
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, 1, 33.33%
International Journal of Quantum Chemistry
1 publication, 33.33%
1

Citations by publishers

1
Wiley
Wiley, 1, 33.33%
Wiley
1 publication, 33.33%
1
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Mironov V. A., Moskovsky A., Alexeev Y. Power measurements of hartree-fock algorithms using different storage devices // Proceedings - 2017 IEEE 31st International Parallel and Distributed Processing Symposium Workshops, IPDPSW 2017. 2017. pp. 1004-1011.
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Mironov V. A., Moskovsky A., Alexeev Y. Power measurements of hartree-fock algorithms using different storage devices // Proceedings - 2017 IEEE 31st International Parallel and Distributed Processing Symposium Workshops, IPDPSW 2017. 2017. pp. 1004-1011.
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TY - CPAPER
DO - 10.1109/IPDPSW.2017.109
UR - https://doi.org/10.1109%2FIPDPSW.2017.109
TI - Power measurements of hartree-fock algorithms using different storage devices
T2 - Proceedings - 2017 IEEE 31st International Parallel and Distributed Processing Symposium Workshops, IPDPSW 2017
AU - Mironov, Vladimir A.
AU - Moskovsky, Alexander
AU - Alexeev, Yuri
PY - 2017
DA - 2017/05/01 00:00:00
SP - 1004-1011
ER -
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@inproceedings{2017_Mironov
author = {Vladimir A. Mironov and Alexander Moskovsky and Yuri Alexeev},
title = {Power measurements of hartree-fock algorithms using different storage devices},
year = {2017},
pages = {1004--1011},
month = {may}
}
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