PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry
Publication type: Proceedings Article
Publication date: 2018-09-01
Abstract
Computation of two-electron repulsion integrals is the critical and the most time-consuming step in a typical parallel quantum chemistry simulation. Such calculations have massive computing and storage requirements, which scale as O(N^4) with the size of a chemical system. Compressing the integral's data and storing it on disk can avoid costly recalculation, significantly speeding the overall quantum chemistry calculations; but it requires a fast compression algorithm. To this end, we developed PaSTRI (Pattern Scaling for Two-electron Repulsion Integrals) and implemented the algorithm in the data compression package SZ. PaSTRI leverages the latent pattern features in the integral dataset and optimizes the calculation of the appropriate number of bits required for the storage of the integral. We have evaluated PaSTRI using integral datasets generated by the quantum chemistry program GAMESS. The results show an excellent 16.8 compression ratio with low overhead, while maintaining 10 -10 absolute precision based on user's requirement.
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27
Total citations:
27
Citations from 2024:
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(29%)
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Gok A. M. et al. PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry // Proceedings - IEEE International Conference on Cluster Computing, ICCC. 2018. Vol. 2018-September. pp. 1-11.
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Gok A. M., Di S., Alexeev Y., Tao D., Mironov V. A., Liang X., CAPPELLO F. PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry // Proceedings - IEEE International Conference on Cluster Computing, ICCC. 2018. Vol. 2018-September. pp. 1-11.
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TY - CPAPER
DO - 10.1109/CLUSTER.2018.00013
UR - https://doi.org/10.1109/CLUSTER.2018.00013
TI - PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry
T2 - Proceedings - IEEE International Conference on Cluster Computing, ICCC
AU - Gok, Ali Murat
AU - Di, Sheng
AU - Alexeev, Yuri
AU - Tao, Dingwen
AU - Mironov, Vladimir A.
AU - Liang, Xin
AU - CAPPELLO, FRANCK
PY - 2018
DA - 2018/09/01
PB - Institute of Electrical and Electronics Engineers (IEEE)
SP - 1-11
VL - 2018-September
ER -
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@inproceedings{2018_Gok,
author = {Ali Murat Gok and Sheng Di and Yuri Alexeev and Dingwen Tao and Vladimir A. Mironov and Xin Liang and FRANCK CAPPELLO},
title = {PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry},
year = {2018},
volume = {2018-September},
pages = {1--11},
month = {sep},
publisher = {Institute of Electrical and Electronics Engineers (IEEE)}
}
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