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

中文翻译：

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用于图形处理单元上嵌段聚合物相行为的自洽场论计算的开源代码。

摘要。

自洽场论（SCFT）是计算嵌段聚合物相行为的有力方法。我们描述了一种开源版本的聚合物自洽字段（PSCF）代码的快速版本，该代码利用了图形处理单元（GPU）提供的大规模并行化功能。基准双精度计算表明，与使用相同算法的PSCF的Fortran CPU版本相比，各种二嵌段共聚物相的SCFT计算收敛时间缩短了30倍，并且随着二嵌段的晶胞尺寸的增加，速度加快聚合物问题在这里检查。在不需要双精度精度的情况下，单精度计算可以提供高达60倍的收敛时间加速。

图形概要