Skip to main content
SpringerLink
Log in

Open-source code for self-consistent field theory calculations of block polymer phase behavior on graphics processing units

  • Tips and Tricks
  • Published:
The European Physical Journal E Aims and scope Submit manuscript

Abstract.

Self-consistent field theory (SCFT) is a powerful approach for computing the phase behavior of block polymers. We describe a fast version of the open-source Polymer Self-Consistent Field (PSCF) code that takes advantage of the massive parallelization provided by a graphical processing unit (GPU). Benchmarking double-precision calculations indicate up to 30× reduction in time to converge SCFT calculations of various diblock copolymer phases when compared to the Fortran CPU version of PSCF using the same algorithms, with the speed-up increasing with increasing unit cell size for the diblock polymer problems examined here. Where double-precision accuracy is not needed, single-precision calculations can provide speed-up of up to 60× in convergence time. These improvements in speed within an open-source format open up new vistas for SCFT-driven block polymer materials discovery by the community at large.

Graphical abstract

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

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. G.H. Fredrickson, The Equilibrium Theory of Inhomogenous Polymers (Oxford Science Publication, 2006)

  2. F.S. Bates, G.H. Fredrickson, Phys. Today 52, 32 (1999) issue No. 2

    Article  Google Scholar 

  3. F.S. Bates, M.A. Hillmyer, T.P. Lodge, C.M. Bates, K.T. Delaney, G.H. Fredrickson, Science 336, 434 (2012)

    Article  MathSciNet  ADS  Google Scholar 

  4. C.M. Bates, F.S. Bates, Macromolecules 50, 3 (2017)

    Article  ADS  Google Scholar 

  5. M.Z. Miskin, G. Khaira, J.J. de Pablo, H.M. Jaeger, Proc. Natl. Acad. Sci. U.S.A. 113, 34 (2016)

    Article  ADS  Google Scholar 

  6. K.R. Gadelrab, A.F. Hannon, C.A. Ross, A. Alexander-Katz, Mol. Syst. Des. Eng. 2, 539 (2017)

    Article  Google Scholar 

  7. A.F. Hannon, K.W. Gotrik, C.A. Ross, A. Alexander-Katz, ACS Macro Lett. 2, 251 (2013)

    Article  Google Scholar 

  8. A.F. Hannon, Y. Ding, W. Bai, C.A. Ross, A. Alexander-Katz, Nano Lett. 14, 318 (2014)

    Article  ADS  Google Scholar 

  9. S.P. Paradiso, K.T. Delaney, G.H. Fredrickson, ACS Macro Lett. 5, 972 (2016)

    Article  Google Scholar 

  10. C.L. Tsai, K.T. Delaney, G.H. Fredrickson, Macromolecules 49, 6558 (2016)

    Article  ADS  Google Scholar 

  11. M.R. Khadilkar, S. Paradiso, K.T. Delaney, G.H. Fredrickson, Macromolecules 50, 6702 (2017)

    Article  ADS  Google Scholar 

  12. G.Y. Ouaknin, N. Laachi, K.T. Delaney, G.H. Fredrickson, F. Gibou, J. Comput. Phys. 375, 1159 (2018)

    Article  MathSciNet  ADS  Google Scholar 

  13. R. Zhang, L. Zhang, J. Lin, S. Lin, Phys. Chem. Chem. Phys. 21, 7781 (2019)

    Article  Google Scholar 

  14. A. Arora, J. Qin, D.C. Morse, K.T. Delaney, G.H. Fredrickson, F.S. Bates, K.D Dorfman, Macromolecules 49, 4675 (2016)

    Article  ADS  Google Scholar 

  15. http://pscf.cems.umn.edu

  16. C. Tyler, J. Qin, F. Bates, D.C. Morse, Macromolecules 40, 4654 (2007)

    Article  ADS  Google Scholar 

  17. A. Ranjan, J. Qin, D. Morse, Macromolecules 41, 942 (2008)

    Article  ADS  Google Scholar 

  18. J. Qin, F. Bates, D. Morse, Macromolecules 43, 5128 (2010)

    Article  ADS  Google Scholar 

  19. J. Glaser, P. Medapuram, T. Beardsley, M. Matsen, D. Morse, Phys. Rev. Lett. 113, 068302 (2014)

    Article  ADS  Google Scholar 

  20. P. Medapuram, J. Glaser, T. Beardsley, M. Matsen, D. Morse, Macromolecules 48, 819 (2015)

    Article  ADS  Google Scholar 

  21. S. Chanpuriya, K. Kim, J. Zhang, S. Lee, A. Arora, K.D. Dorfman, K.T. Delaney, G.H. Fredrickson, F.S. Bates, ACS Nano 10, 4961 (2016)

    Article  Google Scholar 

  22. M.R. Radlauer, C. Sinturel, Y. Asai, A. Arora, F.S. Bates, K.D. Dorfman, M.A. Hillmyer, Macromolecules 50, 446 (2017)

    Article  ADS  Google Scholar 

  23. K. Kim, M.W. Schulze, A. Arora, R.M.L. III, M.A. Hillmyer, K.D. Dorfman, F.S. Bates, Science 356, 520 (2017)

    Article  ADS  Google Scholar 

  24. K. Kim, A. Arora, R.M.L. III, M. Liu, W. Li, A.C. Shi, K.D. Dorfman, F.S. Bates, Proc. Natl. Acad. Sci. U.S.A. 115, 847 (2018)

    Article  ADS  Google Scholar 

  25. C.J. Burke, G.M. Grason, J. Chem. Phys. 148, 174905 (2018)

    Article  ADS  Google Scholar 

  26. A.B. Burns, R.A. Register, Macromolecules 50, 8106 (2016)

    Article  ADS  Google Scholar 

  27. I. Prasad, Y. Seo, L.M. Hall, G.M. Grason, Phys. Rev. Lett. 118, 247801 (2017)

    Article  ADS  Google Scholar 

  28. I. Prasad, H. Jinnai, R.M. Ho, E.L. Thomas, G.M. Grason, Soft Matter 14, 3612 (2018)

    Article  ADS  Google Scholar 

  29. C. Dane, R.A. Register, R.D. Priestley, Phys. Rev. Lett. 121, 247801 (2018)

    Article  ADS  Google Scholar 

  30. D. Christie, R.A. Register, R.D. Priestley, ACS Cent. Sci. 4, 504 (2018)

    Article  Google Scholar 

  31. M. Yadav, F. Bates, D. Morse, Phys. Rev. Lett. 121, 127802 (2018)

    Article  ADS  Google Scholar 

  32. A.B. Burns, D. Christie, W.D. Mulhearn, R.A. Register, J. Polym. Sci. B: Polym. Phys. 57, 932 (2019)

    Article  ADS  Google Scholar 

  33. M. Yadav, F. Bates, D. Morse, Macromolecules 52, 4091 (2019)

    Article  ADS  Google Scholar 

  34. X. Feng, C.J. Burke, M. Zhuo, H. Guo, K. Yang, A. Reddy, I. Prasad, R.M. Ho, A. Avgeropoulos, G.M. Grason, E.L. Thomas, Nature 575, 175 (2019)

    Article  ADS  Google Scholar 

  35. F.C. Frank, J.S. Kasper, Acta Cryst. 11, 184 (1958)

    Article  Google Scholar 

  36. F.C. Frank, J.S. Kasper, Acta Cryst. 12, 483 (1959)

    Article  Google Scholar 

  37. S. Lee, M.J. Bluemle, F.S. Bates, Science 330, 349 (2010)

    Article  ADS  Google Scholar 

  38. S. Lee, C. Leighton, F.S. Bates, Proc. Natl. Acad. Sci. U.S.A. 111, 17723 (2014)

    Article  ADS  Google Scholar 

  39. N. Xie, W. Li, F. Qiu, A.C. Shi, ACS Macro Lett. 3, 906 (2014)

    Article  Google Scholar 

  40. T.M. Gillard, S. Lee, F.S. Bates, Proc. Natl. Acad. Sci. U.S.A. 113, 5167 (2016)

    Article  ADS  Google Scholar 

  41. M. Liu, W. Li, F. Qiu, A.C. Shi, Soft Matter 12, 6412 (2017)

    Article  ADS  Google Scholar 

  42. M. Liu, Y. Qiang, W. Li, F. Qiu, A.C. Shi, ACS Macro Lett. 5, 1167 (2016)

    Article  Google Scholar 

  43. M.W. Schulze, R.M. Lewis III, J.H. Lettow, R.J. Hickey, T.M. Gillard, M.A. Hillmyer, F.S. Bates, Phys. Rev. Lett. 118, 207801 (2017)

    Article  ADS  Google Scholar 

  44. H. Takagi, R. Hashimoto, N. Igarashi, S. Kishimoto, K. Yamamoto, J. Phys.: Condens. Matter 29, 204002 (2017)

    ADS  Google Scholar 

  45. R.M. Lewis III, A. Arora, H.K. Beech, B. Lee, A.P. Lindsay, T.P. Lodge, K.D. Dorfman, F.S. Bates, Phys. Rev. Lett. 121, 208002 (2018)

    Article  ADS  Google Scholar 

  46. A. Reddy, M.B. Buckley, A. Arora, F.S. Bates, K.D. Dorfman, G.M. Grason, Proc. Natl. Acad. Sci. U.S.A. 115, 10233 (2018)

    Article  ADS  Google Scholar 

  47. M.W. Bates, J. Lequieu, S.M. Barbon, R.M. Lewis III, K.T. Delaney, A. Anastasaki, C.J. Hawker, G.H. Fredrickson, C.M. Bates, Proc. Natl. Acad. Sci. U.S.A. 116, 13194 (2019)

    Article  ADS  Google Scholar 

  48. S. Jeon, T. Jun, S. Jo, H. Ahn, S. Lee, B. Lee, D.Y. Ryu, Macromol. Rapid Commun. 40, 1900259 (2019)

    Article  Google Scholar 

  49. H. Takagi, K. Yamamoto, Macromolecules 52, 2007 (2019)

    Article  ADS  Google Scholar 

  50. M. Zhao, W. Li, Macromolecules 52, 1832 (2019)

    Article  ADS  Google Scholar 

  51. A. Arora, D.C. Morse, F.S. Bates, K.D. Dorfman, J. Chem. Phys. 146, 244902 (2017)

    Article  ADS  Google Scholar 

  52. K.T. Delaney, G.H. Fredrickson, Comput. Phys. Commun. 184, 2102 (2013)

    Article  ADS  Google Scholar 

  53. M.W. Matsen, Eur. Phys. J. E 30, 361 (2009)

    Article  Google Scholar 

  54. P. Stasiak, M.W. Matsen, Eur. Phys. J. E 34, 110 (2011)

    Article  Google Scholar 

  55. C.A. Tyler, D.C. Morse, Macromolecules 36, 8184 (2003)

    Article  ADS  Google Scholar 

  56. Repository: https://github.com/dmorse/pscfpp Test reported here use tagged version v0.7

  57. G.H. Fredrickson, V. Ganesan, F. Drolet, Macromolecules 35, 16 (2002)

    Article  ADS  Google Scholar 

  58. H.D. Ceniceros, G.H. Fredrickson, Multiscale Model. Simul. 2, 452 (2004)

    Article  MathSciNet  Google Scholar 

  59. D.J. Audus, K.T. Delaney, H.D. Ceniceros, G.H. Fredrickson, Macromolecules 46, 8383 (2013)

    Article  ADS  Google Scholar 

  60. R.B. Thompson, K.O. Rasmussen, T. Lookman, J. Chem. Phys. 120, 31 (2004)

    Article  ADS  Google Scholar 

  61. M. Dutour Sikirić, O. Delgado-Friedrichs, M. Deza, Acta Crystallogr. Sect. A: Found. Crystallogr. 66, 602 (2010)

    Article  ADS  Google Scholar 

  62. M.W. Matsen, J. Chem. Phys. 106, 7781 (1997)

    Article  ADS  Google Scholar 

  63. A.W. Bosse, C.J. García-Cervera, G.H. Fredrickson, Macromolecules 40, 9570 (2007)

    Article  ADS  Google Scholar 

  64. P. Stasiak, M.W. Matsen, Macromolecules 46, 8037 (2013)

    Article  ADS  Google Scholar 

  65. B. Vorselaars, P. Stasiak, M.W. Matsen, Macromolecules 48, 9071 (2015)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemical Engineering and Materials Science, University of Minnesota - Twin Cities, 421 Washington Avenue SE, 55455, Minneapolis, MN, USA

    Guo Kang Cheong, Anshul Chawla, David C. Morse & Kevin D. Dorfman

Authors
  1. Guo Kang Cheong
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Anshul Chawla
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. David C. Morse
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Kevin D. Dorfman
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Kevin D. Dorfman.

Additional information

Publisher’s Note

The EPJ Publishers remain neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Electronic supplementary material

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Cheong, G.K., Chawla, A., Morse, D.C. et al. Open-source code for self-consistent field theory calculations of block polymer phase behavior on graphics processing units. Eur. Phys. J. E 43, 15 (2020). https://doi.org/10.1140/epje/i2020-11938-y

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1140/epje/i2020-11938-y

Keywords

Search

Navigation