Proceedings - IEEE International Conference on Cluster Computing, ICCC, volume 2018-September, pages 1-11

PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry

Gok Ali Murat ¹

Di Sheng ²

Alexeev Yuri ²

Tao Dingwen ³

Mironov Vladimir A. ⁴

Liang Xin ⁵

CAPPELLO FRANCK ²

Hide authors affiliations Show authors affiliations: 5 affiliations

Northwestern University, USa |

Argonne National Laboratory |

University Of Alabama |

⁴

Lomonosov Moscow State University, Russia |

⁵

UNIVERSITY OF CALIFORNIA AT RIVERSIDE |

Publication type: Proceedings Article

Publication date: 2018-09-01

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DOI: 10.1109/CLUSTER.2018.00013

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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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IEEE Transactions on Parallel and Distributed Systems	IEEE Transactions on Parallel and Distributed Systems, 4, 21.05% IEEE Transactions on Parallel and Distributed Systems 4 publications, 21.05%
International Journal of Quantum Chemistry	International Journal of Quantum Chemistry, 1, 5.26% International Journal of Quantum Chemistry 1 publication, 5.26%
International Journal of High Performance Computing Applications	International Journal of High Performance Computing Applications, 1, 5.26% International Journal of High Performance Computing Applications 1 publication, 5.26%
Communications in Computer and Information Science	Communications in Computer and Information Science, 1, 5.26% Communications in Computer and Information Science 1 publication, 5.26%
IEEE Transactions on Big Data	IEEE Transactions on Big Data, 1, 5.26% IEEE Transactions on Big Data 1 publication, 5.26%
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IEEE	IEEE, 7, 36.84% IEEE 7 publications, 36.84%
Wiley	Wiley, 1, 5.26% Wiley 1 publication, 5.26%
SAGE	SAGE, 1, 5.26% SAGE 1 publication, 5.26%
Springer Nature	Springer Nature, 1, 5.26% Springer Nature 1 publication, 5.26%
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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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RIS Copy

TY - CPAPER

DO - 10.1109/CLUSTER.2018.00013

UR - https://doi.org/10.1109%2FCLUSTER.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 00:00:00

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}

}

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