Enhancing efficient computation of long-wavelength relaxation dynamics in a 2D liquid involving millions of particles
Enhancing efficient computation of long-wavelength relaxation dynamics in a 2D liquid involving millions of particles
复制标题
增强涉及数百万个粒子的二维液体中长波长弛豫动力学的有效计算
DOI：
10.1088/1742-6596/2207/1/012026
复制
发表时间：
2022
期刊：
影响因子：
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通讯作者：
Shiba Hayato
中科院分区：
文献类型：
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作者：
J. Hirata;N. Kurokawa;M. Okano;A. Hotta;S. Watanabe;柳澤実穂;Shiba Hayato
最近，由于存在长波长波动，发现二维液体在速度自相关函数（VACF）中表现出t−1长尾。为了直接观察这种幂律行为，有必要模拟一个具有数百万粒子的大系统，从计算的角度来看，这是一项具有挑战性的任务。在本研究中，为了解决这一困难，我首先表明，幂律尾部可以通过对有限时间扩散率对时间的微分来再现。此外，还论证了另一个方向的可行性，即利用gpgpu直接实时计算vacf，其中vacf在仿真运行时进行评估。在Wisteria/BDEC-01 （Aquarius子系统）超级计算机上使用作者开发的仿真代码进行了性能基准测试，实现了在10天内直接计算400万个粒子的VACF，长达108个仿真步骤。
Recently, a two-dimensional liquid cooled toward the glass transition was found to exhibit a t− 1 long-time tail in the velocity autocorrelation function (VACF) owing to the presence of long-wavelength fluctuations. To directly observe this power-law behaviour, it is necessary to simulate a large system with millions of particles, which is a challenging task from the computational viewpoint. In this study, to address this difficulty, I first show that this power-law tail can be reproduced by differentiating the finite-time diffusivity with respect to time. In addition, the feasibility of another direction, a direct on-the-fly computation of the VACFs utilizing GPGPUs, wherein VACFs are evaluated as the simulation runs, is also demonstrated. A performance benchmark was executed on Wisteria/BDEC-01 (Aquarius subsystem) supercomputer using a simulation code developed by the author, which enabled the direct computation of the VACF of 4 million particlesx for as long as the 10 8 simulation steps within 10 days.