DynamO：一个自由O（N）一般事件驱动的分子动力学模拟器
DynamO: A free O(N) general event-driven molecular-dynamics simulator
摘要：
通过离散或“硬”势相互作用的粒子系统的分子动力学算法与连续或“软”势系统的方法有根本的不同。虽然许多软件包已经开发了连续电位系统，离散电位系统的事件驱动算法的基础上的软件是相对稀缺和专门的。我们提出了DynamO，一个通用的事件驱动的模拟包，它显示了最佳的O（N）渐近缩放的计算成本与粒子数N，而不是O（N log（N））的缩放在大多数标准算法。DynamO提供了可用的最佳事件驱动算法的参考实现。这些技术允许长时间快速模拟复杂和大型（>10^6个粒子）系统。该程序的性能是弹性硬球系统，均匀冷却和剪切非弹性硬球，平衡Lennard-Jones流体的基准。该软件及其文档在GNU通用公共许可证下分发，可以从http://marcusbannerman.co.uk/dynamo免费下载。
英文摘要：
Molecular-dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been developed for continuous potential systems, software for discrete potential systems based on event-driven algorithms are relatively scarce and specialized. We present DynamO, a general event-driven simulation package which displays the optimal O(N) asymptotic scaling of the computational cost with the number of particles N, rather than the O(N log(N)) scaling found in most standard algorithms. DynamO provides reference implementations of the best available event-driven algorithms. These techniques allow the rapid simulation of both complex and large (>10^6 particles) systems for long times. The performance of the program is benchmarked for elastic hard sphere systems, homogeneous cooling and sheared inelastic hard spheres, and equilibrium Lennard-Jones fluids. This software and its documentation are distributed under the GNU General Public license and can be freely downloaded from http://marcusbannerman.co.uk/dynamo .
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