MaMiCo: Software design for parallel molecular-continuum flow simulations

Abstract
The macro–micro-coupling tool (MaMiCo) was developed to ease the development of and modularize molecular-continuum simulations, retaining sequential and parallel performance. We demonstrate the functionality and performance of MaMiCo by coupling the spatially adaptive Lattice Boltzmann framework waLBerla with four molecular dynamics (MD) codes: the light-weight Lennard-Jones-based implementation SimpleMD, the node-level optimized software ls1 mardyn, and the community codes ESPResSo and LAMMP...

Title of program: MaMiCo
Catalogue Id: AEYW_v1_0

Nature of problem
Coupled molecular-continuum simulation for multi-resolution fluid dynamics: parts of the domain are resolved by molecular dynamics whereas large parts are covered by a CFD solver, e.g. a lattice Boltzmann automaton

Versions of this program held in the CPC repository in Mendeley Data
AEYW_v1_0; MaMiCo; 10.1016/j.cpc.2015.10.029

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
MaMiCo（宏观-微观耦合工具）之开发旨在简化分子-连续介质模拟之构建，并实现模块化，同时保持序列和并行性能。通过将空间自适应的格子玻尔兹曼框架waLBerla与四种分子动力学（MD）代码进行耦合，包括基于轻量Lennard-Jones实现的SimpleMD、节点级优化的软件ls1 mardyn，以及社区代码ESPResSo和LAMMP，我们展示了MaMiCo的功能和性能。
程序名称：MaMiCo
目录编号：AEYW_v1_0
问题性质
多分辨率流体动力学的耦合分子-连续介质模拟：域的一部分由分子动力学解析，而大部分则由计算流体动力学（CFD）求解器，例如格子玻尔兹曼自动机覆盖。
CPC存储库中Mendeley Data持有的本程序版本
AEYW_v1_0; MaMiCo; 10.1016/j.cpc.2015.10.029
本程序已从贝尔法斯特女王大学（1969-2018）所持有的CPC程序库中导入。