ls1 martyn：大规模并行分子动力学大型系统代码
ls1 mardyn: The massively parallel molecular dynamics code for large systems
摘要：
介绍了分子动力学模拟程序ls 1 martyn。它是一个高度可扩展的代码，针对超级计算架构上的大规模并行执行进行了优化，目前拥有超过四万亿个粒子的最大分子模拟的世界纪录。它使对电位的长度和时间尺度，这是以前的范围内的分子动力学模拟的应用。通过高效的动态负载均衡方案，它提供了高可扩展性，即使是具有挑战性的异构配置。目前，多中心刚性势模型的基础上Lennard-Jones网站，点电荷和高阶极性的支持。由于其模块化设计，ls 1 martyn可以扩展到新的物理模型，方法和算法，允许未来的用户定制它，以满足他们各自的需求。可能的应用包括复杂几何形状的场景，例如界面处的流体，以及热质传递的非平衡分子动力学模拟。
英文摘要：
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular simulation with over four trillion particles. It enables the application of pair potentials to length and time scales which were previously out of scope for molecular dynamics simulation. With an efficient dynamic load balancing scheme, it delivers high scalability even for challenging heterogeneous configurations. Presently, multi-center rigid potential models based on Lennard-Jones sites, point charges and higher-order polarities are supported. Due to its modular design, ls1 mardyn can be extended to new physical models, methods, and algorithms, allowing future users to tailor it to suit their respective needs. Possible applications include scenarios with complex geometries, e.g. for fluids at interfaces, as well as non-equilibrium molecular dynamics simulation of heat and mass transfer.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
