Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

Shao, Meiyue; Aktulga, H.  Metin; Yang, Chao; Ng, Esmond G.; Maris, Pieter; Vary, James P.

doi:10.1016/j.cpc.2017.09.004

Title: Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

Journal Article · Thu Sep 14 00:00:00 EDT 2017 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2017.09.004· OSTI ID:1439235

^[1]; Aktulga, H. Metin ^[2]; Yang, Chao ^[1]; Ng, Esmond G. ^[1]; Maris, Pieter ^[3]; Vary, James P. ^[3]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division
Michigan State Univ., East Lansing, MI (United States). Dept. of Computer Science and Engineering
Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy

In this paper, we describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block iterative method to replace the Lanczos algorithm that has traditionally been used to perform this type of computation. The rapid convergence of the block iterative method is achieved by a proper choice of starting guesses of the eigenvectors and the construction of an effective preconditioner. These acceleration techniques take advantage of special structure of the nuclear configuration interaction problem which we discuss in detail. The use of a block method also allows us to improve the concurrency of the computation, and take advantage of the memory hierarchy of modern microprocessors to increase the arithmetic intensity of the computation relative to data movement. Finally, we also discuss the implementation details that are critical to achieving high performance on massively parallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to three times faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Nuclear Physics (NP); Michigan State Univ. (United States)

Grant/Contract Number:: AC02-05CH11231; SC0008485; FG02-87ER40371; GE100082; DESC0008485

OSTI ID:: 1439235

Alternate ID(s):: OSTI ID: 1550011

Journal Information:: Computer Physics Communications, Vol. 222; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 32 works

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Few- and many-nucleon systems with semilocal coordinate-space regularized chiral two- and three-body forces Epelbaum, E.; Golak, J.; Hebeler, K. Physical Review C, Vol. 99, Issue 2 https://doi.org/10.1103/physrevc.99.024313	journal	February 2019
Ab initio calculations of p -shell nuclei up to N ² LO in chiral Effective Field Theory Maris, Pieter Journal of Physics: Conference Series, Vol. 1291 https://doi.org/10.1088/1742-6596/1291/1/012005	journal	July 2019
Experimental study of the low-lying negative-parity states in ${}^{11}{Be}$ using the ${}^{12}B (d, {}^{3}{He}) {}^{11}{Be}$ reaction Chen, J.; Auranen, K.; Avila, M. L. Physical Review C, Vol. 100, Issue 6 https://doi.org/10.1103/physrevc.100.064314	journal	December 2019
Effective interactions in the $s d$ shell Smirnova, N. A.; Barrett, B. R.; Kim, Y. Physical Review C, Vol. 100, Issue 5 https://doi.org/10.1103/physrevc.100.054329	journal	November 2019
Few- and many-nucleon systems with semilocal coordinate-space regularized chiral two- and three-body forces Epelbaum, E.; Golak, J.; Hebeler, K. arXiv https://doi.org/10.48550/arxiv.1807.02848	text	January 2018
Effective interactions in the sd shell Smirnova, Nadezda A.; Barrett, Bruce R.; Kim, Youngman arXiv https://doi.org/10.48550/arxiv.1909.00628	text	January 2019
Model Order Reduction Algorithm for Estimating the Absorption Spectrum Van Beeumen, Roel; Williams-Young, David B.; Kasper, Joseph M. Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00402	journal	September 2017

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nuclear configuration interaction
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Title: Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

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