Polymer field-theory simulations on graphics processing units

被引：42
作者：
Delaney, Kris T. [1 ]
Fredrickson, Glenn H. [2 ,3 ]
机构：
[1] Univ Calif Santa Barbara, Mat Res Lab, Santa Barbara, CA 93106 USA
[2] Univ Calif Santa Barbara, Dept Mat Engn, Santa Barbara, CA 93106 USA
[3] Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA
来源：
COMPUTER PHYSICS COMMUNICATIONS | 2013年 / 184卷 / 09期
基金：
美国国家科学基金会;
关键词：
Field-theoretic simulations; SCFT; Polymer theory; CUDA; GPU;
D O I：
10.1016/j.cpc.2013.04.002
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
We report the first CUDA (TM) graphics-processing-unit (CPU) implementation of the polymer field-theoretic simulation framework for determining fully fluctuating expectation values of equilibrium properties for periodic and select aperiodic polymer systems. Our implementation is suitable both for self-consistent field theory (mean-field) solutions of the field equations, and for fully fluctuating simulations using the complex Langevin approach. Running on NVIDIA (R) Tesla T20 series GPUs, we find double-precision speedups of up to 30x compared to single-core serial calculations on a recent reference CPU, while single-precision calculations proceed up to 60x faster than those on the single CPU core. Due to intensive communications overhead, an MPI implementation running on 64 CPU cores remains two times slower than a single CPU. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：2102 / 2110
页数：9
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