Efficient d -dimensional molecular dynamics simulations for studies of the glass-jamming transition
Efficient d -dimensional molecular dynamics simulations for studies of the glass-jamming transition
复制标题
用于研究玻璃干扰转变的高效 d 维分子动力学模拟
DOI：
10.1103/physreve.105.055305
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发表时间：
2022
影响因子：
2.4
通讯作者：
Interiano-Alberto, Kevin A.
中科院分区：
文献类型：
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作者：
Hoy, Robert S.;Interiano-Alberto, Kevin A.
我们开发了一种适用于空间维度中并行分子动力学模拟的算法，并描述了其实现。所有例程都可以任意工作；最大模拟量仅受可用计算资源的限制。这些例程包括一些对于研究玻璃干扰转变特别有用的例程，例如 SWAP Monte Carlo 和 FIRE 能量最小化。模拟运行时间与粒子数量和模拟线程数量的缩放比例与流行的分子动力学代码（例如 LAMMPS）相当。高效的并行实现允许模拟比之前高维玻璃化转变研究中使用的系统大得多的系统。作为代码功能的演示，我们表明过冷液体可以拥有更加异构的动力学，并且经历比之前报道的更强的斯托克斯-爱因斯坦关系的崩溃，这至少部分归因于早期模拟中使用的更小的系统尺寸。
We develop an algorithm suitable for parallel molecular dynamics simulations inspatial dimensions and describe its implementation in. All routines work in arbitrary; the maximum simulatedis limited only by available computing resources. These routines include several that are particularly useful for studies of the glass-jamming transition, such as SWAP Monte Carlo and FIRE energy minimization. The scalings of simulation runtimes with the number of particlesand number of simulation threadsare comparable to popular molecular dynamics codes such as LAMMPS. The efficient parallel implementation allows simulation of systems that are much larger than those employed in previous high-dimensional glass-transition studies. As a demonstration of the code's capabilities, we show that supercooledliquids can possess dynamics that are substantially more heterogeneous and experience a breakdown of the Stokes-Einstein relation that is substantially stronger than previously reported, owing at least in part to the much smaller system sizes employed in earlier simulations.