MATILDA.FT:对于不均的软物质而言,这是一个中等尺度的模拟包
Zuzanna M Jedlinska1, Christian Tabedzki2, Colin Gillespie2
1Department of Physics and Astronomy, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
The Journal of chemical physics
|July 5, 2023
概括
我们发布了MATILDA.FT,这是一款新的GPU加速软件,将粒子和场理论模拟结合为中视系统. 这个强大的工具有效地模拟复杂的材料,如聚合物和液晶.
科学领域:
- 计算物理 计算物理
- 材料科学 材料科学 材料科学
- 软件工程 软件工程 软件工程
背景情况:
- 在理解复杂材料方面,中镜模拟是至关重要的.
- 现有的模拟软件包往往缺乏整合多种模拟方法的能力.
- 有效,大规模并行计算是需要大规模的中视镜建模.
研究的目的:
- 介绍 MATILDA.FT,一个新的,大规模并行,GPU加速的软件包.
- 提出一个统一的模拟包,将粗粒粒子动力学和场理论方法结合起来.
- 为 mesoscopic 模拟提供一个可访问,可扩展和高效的工具.
主要方法:
- 开发一个CUDA/C++面向对象的软件,利用推力库加速.
- 在GPU上实现大规模并行算法,以实现高效的计算.
- 整合粗粒粒子动力学 (朗格温,散射粒子动力学) 和场理论模拟.
主要成果:
- MATILDA.FT是第一个将粗粒粒子和场理论模拟相结合的软件.
- 该软件展示了各种美索斯科普系统的高效模拟,包括聚合物溶液,纳米粒子-聚合物接口,型号和液晶.
- 面向对象的设计有助于代码的理解和扩展.
结论:
- MATILDA.FT提供了一个强大的和多功能平台,用于中视镜模拟.
- 该软件能够有效地利用GPU并行性来进行复杂的材料建模.
- 源代码,文档和示例的公开发布促进了可访问性和进一步开发.
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