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

Guo Kang Cheong; Anshul Chawla; David C Morse; Kevin D Dorfman

doi:10.1140/epje/i2020-11938-y

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

Eur Phys J E Soft Matter. 2020 Feb 25;43(2):15. doi: 10.1140/epje/i2020-11938-y.

Authors

Guo Kang Cheong¹, Anshul Chawla¹, David C Morse¹, Kevin D Dorfman²

Affiliations

¹ Department of Chemical Engineering and Materials Science, University of Minnesota - Twin Cities, 421 Washington Avenue SE, 55455, Minneapolis, MN, USA.
² Department of Chemical Engineering and Materials Science, University of Minnesota - Twin Cities, 421 Washington Avenue SE, 55455, Minneapolis, MN, USA. dorfman@umn.edu.

PMID: 32086593
DOI: 10.1140/epje/i2020-11938-y

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.

Keywords: Tips & Tricks.