@inproceedings{7f82b5a8faae408cbb6f75fb404a6733,
title = "PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry",
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.",
keywords = "ERI, Lossy compression, Quantum chemistry, Two-electron repulsion integral",
author = "Gok, {Ali Murat} and Sheng Di and Yuri Alexeev and Dingwen Tao and Vladimir Mironov and Xin Liang and Franck Cappello",
note = "Funding Information: ACKNOWLEDGMENTS This research was supported by the Exascale Computing Project (ECP), Project Number: 17-SC-20-SC, a collaborative effort of two DOE organizations – the Office of Science and the National Nuclear Security Administration, responsible for the planning and preparation of a capable exascale ecosystem, including software, applications, hardware, advanced system engineering and early testbed platforms, to support the nation{\textquoteright}s exascale computing imperative. This research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357.This research is also supported by the National Science Foundation under Grant No. 1619253. APPENDIX Publisher Copyright: {\textcopyright} 2018 IEEE.; 2018 IEEE International Conference on Cluster Computing, CLUSTER 2018 ; Conference date: 10-09-2018 Through 13-09-2018",
year = "2018",
month = oct,
day = "29",
doi = "10.1109/CLUSTER.2018.00013",
language = "English (US)",
series = "Proceedings - IEEE International Conference on Cluster Computing, ICCC",
publisher = "Institute of Electrical and Electronics Engineers Inc.",
pages = "1--11",
booktitle = "Proceedings - 2018 IEEE International Conference on Cluster Computing, CLUSTER 2018",
address = "United States",
}