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 · Mon Jan 01 00:00:00 EST 2018 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2017.09.004· OSTI ID:1463273

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

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

We describe a number of recently developed techniques for improving the performance of large-scalenuclear configuration interaction calculations on high performance parallel computers. We show thebenefit of using a preconditioned block iterative method to replace the Lanczos algorithm that hastraditionally been used to perform this type of computation. The rapid convergence of the block iterativemethod is achieved by a proper choice of starting guesses of the eigenvectors and the construction of aneffective preconditioner. These acceleration techniques take advantage of special structure of the nuclearconfiguration interaction problem which we discuss in detail. The use of a block method also allows usto improve the concurrency of the computation, and take advantage of the memory hierarchy of modernmicroprocessors to increase the arithmetic intensity of the computation relative to data movement. Wealso discuss the implementation details that are critical to achieving high performance on massivelyparallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to threetimes 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). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

DOE Contract Number:: DESC0008485; FG02-87ER40371; AC02-05CH11231

OSTI ID:: 1463273

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

Country of Publication:: United States

Language:: English

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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
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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. arXiv https://doi.org/10.48550/arxiv.1807.02848	text	January 2018
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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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