基于GPU的聚合物复制交换大规模并行模拟
Massively parallelized replica-exchange simulations of polymers on GPUs
摘要：
我们讨论了并行化的优势，多线程的图形处理单元（GPU）的并行回火Monte Carlo计算机模拟的一个例子珠弹簧模型的均聚物。由于大量构象系综的采样是精确估计统计量的先决条件，例如构象转变的典型指标，如比热的峰结构，蒙特卡罗模拟性能大幅提高的优势不能被高估。采用多线程并利用GPU上大量内核的强大功能，在现代但标准的图形卡中可用，我们发现将部分代码从中央处理器（CPU）移植到GPU时，效率迅速提高。
英文摘要：
We discuss the advantages of parallelization by multithreading on graphics processing units (GPUs) for parallel tempering Monte Carlo computer simulations of an exemplified bead-spring model for homopolymers. Since the sampling of a large ensemble of conformations is a prerequisite for the precise estimation of statistical quantities such as typical indicators for conformational transitions like the peak structure of the specific heat, the advantage of a strong increase in performance of Monte Carlo simulations cannot be overestimated. Employing multithreading and utilizing the massive power of the large number of cores on GPUs, being available in modern but standard graphics cards, we find a rapid increase in efficiency when porting parts of the code from the central processing unit (CPU) to the GPU.
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