Eur. Phys. J. E (2020) 43: 15
https://doi.org/10.1140/epje/i2020-11938-y

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

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

^* e-mail: morse012@umn.edu
^** e-mail: dorfman@umn.edu

Received: 21 December 2019
Accepted: 11 February 2020
Published online: 25 February 2020

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.