新型DPD-B恒温器的并行化方案

原子与分子物理学报 Pub Date : 2013-11-12 DOI:10.1155/2013/579696

S. A. Moga, G. Dragoi, A. Hadar, N. Goga

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引用次数: 1

摘要

本文提出了一种用于分子动力学模拟的新算法- dpd - b恒温器的MPI并行化。本文的结果是用马提尼粗粒水系统。应该考虑到分子动力学模拟是费时的。在某些情况下，运行时间从几天到几周甚至几个月不等。因此，并行化是减少执行时间的一种解决方案。本文介绍了新算法，新算法的MPI并行化的主要特点，以及仿真性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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A Parallelization Scheme for New DPD-B Thermostats

This paper presents the MPI parallelization of a new algorithm—DPD-B thermostat—for molecular dynamics simulations. The presented results are using Martini Coarse Grained Water System. It should be taken into account that molecular dynamics simulations are time consuming. In some cases the running time varies from days to weeks and even months. Therefore, parallelization is one solution for reducing the execution time. The paper describes the new algorithm, the main characteristics of the MPI parallelization of the new algorithm, and the simulation performances.

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原子与分子物理学报

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