Skip to main content

How Accurate Does Newton Have to Be?

  • Conference paper
  • First Online:
Parallel Processing and Applied Mathematics (PPAM 2022)

Abstract

We analyze the convergence of quasi-Newton methods in exact and finite precision arithmetic. In particular, we derive an upper bound for the stagnation level and we show that any sufficiently exact quasi-Newton method will converge quadratically until stagnation. In the absence of sufficient accuracy, we are likely to retain rapid linear convergence. We confirm our analysis by computing square roots and solving bond constraint equations in the context of molecular dynamics. We briefly discuss implications for parallel solvers.

P. García-Risueño—Independent scholar.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 59.99
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 79.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Berendsen, H., van der Spoel, D., van Drunen, R.: GROMACS: a message-passing parallel molecular dynamics implementation. CPC 91(1), 43–56 (1995)

    Google Scholar 

  2. Dembo, R.S., Eisenstat, S.C., Steihaug, T.: Inexact Newton methods. SIAM J. Numer. Anal. 19(2), 400–408 (1982)

    Article  MathSciNet  MATH  Google Scholar 

  3. Dennis, J.E., More, J.J.: Quasi-Newton methods, motivation and theory. SIAM Rev. 19(1), 46–89 (1977)

    Article  MathSciNet  MATH  Google Scholar 

  4. Forsgren, A.: A sufficiently exact inexact Newton step based on reusing matrix information. TRITA-MAT OS7, Department of Mathematics, KTH, Stockholm, Sweden (2009)

    Google Scholar 

  5. Kelley, C.T.: Iterative Methods for Linear and Nonlinear Equations. No. 16 in Frontiers in Applied Mathematics. SIAM, Philadelphia (1995)

    Google Scholar 

  6. Lemkul, J.A.: GROMACS Tutorial Lysozyme in Water. https://www.mdtutorials.com/gmx/lysozyme/index.html

  7. Mysovskii, I.P.: On the convergence of Newton’s method. Trudy Mat. Inst. Steklova 28, 145–147 (1949). (In Russian)

    MathSciNet  Google Scholar 

  8. Ortega, J.M., Rheinboldt, W.C.: Iterative Solution of Nonlinear Equations in Several Variables. Computer Science and Applied Mathematics, Academic Press, New York (1970)

    MATH  Google Scholar 

  9. RSCB: Protein Data Bank. https://www.rcsb.org/structure/1AKI

  10. Ryckaert, J.P., Ciccotti, G., Berendsen, H.J.: Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J. Comput. Phys. 23(3), 327–341 (1977)

    Article  Google Scholar 

  11. Tisseur, F.: Newton’s method in floating point arithmetic and iterative refinement of generalized eigenvalue problems. SIAM J. Matrix Anal. Appl. 22(4), 1038–1057 (2001)

    Article  MathSciNet  MATH  Google Scholar 

Download references

Acknowledgments

Prof. I. Argyros commented on an early draft of this paper and provided the reference to the work of I. P. Mysovskii. The first author is supported by eSSENCE, a collaborative e-Science programme funded by the Swedish Research Council within the framework of the strategic research areas designated by the Swedish Government. This work has been partially supported by the Spanish Ministry of Science and Innovation (contract PID2019-107255GB-C21/AEI/10.13039/501100011033), by the Generalitat de Catalunya (contract 2017-SGR-1328), and by Lenovo-BSC Contract-Framework Contract (2020).

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Carl Christian Kjelgaard Mikkelsen .

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 2023 The Author(s), under exclusive license to Springer Nature Switzerland AG

About this paper

Check for updates. Verify currency and authenticity via CrossMark

Cite this paper

Kjelgaard Mikkelsen, C.C., López-Villellas, L., García-Risueño, P. (2023). How Accurate Does Newton Have to Be?. In: Wyrzykowski, R., Dongarra, J., Deelman, E., Karczewski, K. (eds) Parallel Processing and Applied Mathematics. PPAM 2022. Lecture Notes in Computer Science, vol 13826. Springer, Cham. https://doi.org/10.1007/978-3-031-30442-2_1

Download citation

  • DOI: https://doi.org/10.1007/978-3-031-30442-2_1

  • Published:

  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-031-30441-5

  • Online ISBN: 978-3-031-30442-2

  • eBook Packages: Computer ScienceComputer Science (R0)

Publish with us

Policies and ethics