Laboratoire de Physique des Solides, CNRS, Université Paris-Saclay, 91405, Orsay, France.
Eur Phys J E Soft Matter. 2022 Mar 10;45(3):22. doi: 10.1140/epje/s10189-022-00180-8.
Hard spheres are arguably one of the most fundamental model systems in soft matter physics, and hence a common topic of simulation studies. Event-driven simulation methods provide an efficient method for studying the phase behavior and dynamics of hard spheres under a wide range of different conditions. Here, we examine the impact of several optimization strategies for speeding up event-driven molecular dynamics of hard spheres and present a light-weight simulation code that outperforms existing simulation codes over a large range of system sizes and packing fractions. The presented differences in simulation speed, typically a factor of five to ten, save significantly on both CPU time and energy consumption and may be a crucial factor for studying slow processes such as crystal nucleation and glassy dynamics.
硬球可以说是软物质物理中最基础的模型体系之一，因此也是模拟研究的常见主题。事件驱动模拟方法为研究在广泛不同条件下硬球的相行为和动力学提供了一种有效的方法。在这里，我们研究了几种优化策略对加速硬球事件驱动分子动力学的影响，并提出了一个轻量级的模拟代码，在很大的系统尺寸和堆积分数范围内优于现有的模拟代码。模拟速度的差异通常在五到十倍之间，这在 CPU 时间和能量消耗方面都有显著的节省，对于研究晶体成核和玻璃动力学等缓慢过程可能是一个关键因素。
