Multi-sphere rigid-body particles in a parallelized LEBC with LIGGGHTS

IF 7.2 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-04-23 DOI:10.1016/j.cpc.2025.109636

Elizabeth Suehr , Manuel Gale , Ramon Lopez , Raymond L. Fontenot , Peter Liever , Jennifer S Curtis

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引用次数: 0

Abstract

A method for the Message Passing Interface (MPI) parallelization of the Lees-Edwards boundary condition (LEBC) within the LIGGGHTS framework for multi-sphere rigid particles was created, allowing for the simulation of very detailed complex shapes. Double-send and double-receive communication was added to LIGGGHTS to allow for shared information across disjointed processor domains along the shearing boundary of the LEBC. The verification of this method is performed via 3D shearing simulations of single spheres and sphere clumps and rods with aspect ratios 2, 4, and 6. The predicted shear stress employing the new parallelized LEBC method matches stress values from granular kinetic theory and previously published simulation results. No LEBC simulations for DEM or multi-sphere rigid particles are known to be parallelized, allowing for computationally difficult LEBC multi-sphere simulations to be performed for the first time.

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带灯的平行LEBC中的多球刚体粒子

在lightts框架中创建了一种消息传递接口（MPI）并行化的方法，用于多球刚性粒子的lee - edwards边界条件（LEBC），允许非常详细的复杂形状的模拟。双发送和双接收通信被添加到lightts中，以允许沿着LEBC的剪切边界跨不连接的处理器域共享信息。通过对长径比为2、4和6的单球体、球体团块和棒进行三维剪切模拟，验证了该方法。采用新的并行LEBC方法预测的剪切应力与颗粒动力学理论的应力值和先前发表的模拟结果相匹配。没有LEBC模拟的DEM或多球刚性粒子已知是并行的，允许计算困难的LEBC多球模拟第一次执行。

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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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.