Open-source code for self-consistent field theory calculations of block polymer phase behavior on graphics processing units
Open-source code for self-consistent field theory calculations of block polymer phase behavior on graphics processing units
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DOI：
10.1140/epje/i2020-11938-y
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发表时间：
2020-02-25
影响因子：
1.8
通讯作者：
Dorfman, Kevin D.
中科院分区：
文献类型：
--
作者：
Cheong, Guo Kang;Chawla, Anshul;Dorfman, Kevin D.
自洽场理论（SCFT）是计算嵌段聚合物相行为的有力方法。我们描述了一个快速版本的开源聚合物自洽场（PSCF）的代码，它利用了图形处理单元（GPU）提供的大规模并行化。基准双精度计算表明，在时间上减少了30倍收敛SCFT计算的各种二嵌段共聚物相相比，使用相同的算法的Fortran CPU版本的PSCF，与加速增加的单位细胞大小的二嵌段聚合物的问题在这里检查。在不需要双精度精度的情况下，单精度计算可以在收敛时间上提供高达60倍的加速。这些开源格式中的速度改进为整个社区的SCFT驱动的嵌段聚合物材料发现开辟了新的前景。
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 30x 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 60x 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.