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An improved version of PyWolf with multithread-based parallelism support 支持多线程并行的 PyWolf 改进版
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-15 DOI: 10.1016/j.cpc.2024.109431
Tiago E.C. Magalhães
<div><div>PyWolf is an open-source software with a graphical user interface that performs numerical simulations of the cross-spectral density function propagation of planar sources using parallel computation through PyOpenCL. In the previous versions of PyWolf, the user could select the OpenCL devices and platforms to perform the parallel computations on several tasks, except for that related to the two-dimensional (2D) fast Fourier transform (FFT) algorithm. The latter task can have a large computation time since one has to perform a large amount of 2D FFTs over 2D slices of a four-dimensional array. The option of using multithread-based computation on these loops and other tasks can be an advantage for multi-core CPUs and can significantly decrease the computation time. Here, I present version 3.0.0 of PyWolf, which adds a multithreading option to be used for the 2D FFT computations. This multithreading option can also be easily implemented in other time-consuming tasks.</div></div><div><h3>New version program summary</h3><div><em>Program Title:</em> PyWolf</div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/frjscxypkd.3</span><svg><path></path></svg></span></div><div><em>Developer's repository link:</em> <span><span>https://github.com/tiagoecmagalhaes/PyWolf</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> GPLv3</div><div><em>Programming language:</em> Python</div><div><em>Supplementary material:</em> Overview of the main changes with performance results.</div><div><em>Journal reference of previous version:</em> Comput. Phys. Commun. 294 (2024) 108899.</div><div><em>Reasons for the new version:</em> In the original paper of PyWolf <span><span>[1]</span></span> and in the previous version <span><span>[2]</span></span>, parallel computation was performed only using PyOpenCL. However, in some cases where multiple cores are available in the CPU, multithreading <span><span>[3]</span></span> can significantly decrease the computation time of some tasks, for instance, the loops of 2D fast Fourier transforms (FFTs). This new version includes a built-in option for multithreading, enabling users to select the number of threads to be used in the numerical simulation.</div><div><em>Summary of revisions:</em> Multithreading support was added to PyWolf and users can now select this feature in PyWolf's graphical user interface and choose the number of available threads to be used in the simulation. In the current version, multithreading is only used for the loops of 2D FFTs but can be easily extended to other tasks. Other small features have been added and some issues have been corrected, namely: (i) a requirements file has been added listing all the libraries used; (ii) some errors associated with file paths have been corrected.</div><div><em>Nature of problem:</em> Propagation of partially coherent light from planar sources in the Fresnel or far field approximations using four-dimensional
PyWolf 是一款图形用户界面的开源软件,通过 PyOpenCL 并行计算,对平面光源的交叉谱密度函数传播进行数值模拟。在 PyWolf 以前的版本中,用户可以选择 OpenCL 设备和平台来执行多项任务的并行计算,但与二维(2D)快速傅立叶变换(FFT)算法相关的任务除外。后一项任务的计算时间较长,因为需要在四维阵列的二维切片上执行大量的二维 FFT。对于多核 CPU 而言,在这些循环和其他任务中使用基于多线程的计算是一个优势,可以显著减少计算时间。在此,我介绍 PyWolf 的 3.0.0 版本,它为二维 FFT 计算添加了一个多线程选项。新版本程序摘要程序标题:PyWolfCPC Library 程序文件链接:https://doi.org/10.17632/frjscxypkd.3Developer's repository 链接:https://github.com/tiagoecmagalhaes/PyWolfLicensing provisions:GPLv3 编程语言:Python补充材料:上一版本的期刊参考文献:Comput.Phys.294 (2024) 108899.Reasons for the new version:在 PyWolf 最初的论文[1]和之前的版本[2]中,并行计算只使用 PyOpenCL 进行。然而,在某些情况下,如果 CPU 有多个内核,多线程[3]可以显著减少某些任务的计算时间,例如二维快速傅立叶变换(FFT)的循环。新版本内置了多线程选项,用户可以选择数值模拟中使用的线程数量:PyWolf 增加了对多线程的支持,用户现在可以在 PyWolf 的图形用户界面中选择该功能,并在仿真中选择可用线程的数量。在当前版本中,多线程仅用于 2D FFT 的循环,但可以很容易地扩展到其他任务。问题的本质:使用四维阵列[4]、[5]以菲涅尔或远场近似的方式传播来自平面光源的部分相干光需要大量内存和计算时间。PyWolf 使用 PyOpenCL 进行并行计算,以减少跨谱密度函数传播过程中耗时的计算[4],内存容量是主要限制因素:解决方法:使用开源工具包 PyOpenCL 和多线程来减少计算时间。用户可以修改和添加 PyWolf 的更多功能,如源、传播和几何模型。用户还可以添加定制的光学元件(如透镜和光圈)。基于 PyQt5 的图形用户界面可让用户轻松设置输入参数以模拟其光学设置,绘制和导出模拟结果,以及保存或加载模拟会话。
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引用次数: 0
A new way to use nonlocal symmetries to determine first integrals of second-order nonlinear ordinary differential equations 利用非局部对称性确定二阶非线性常微分方程第一积分的新方法
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-09 DOI: 10.1016/j.cpc.2024.109426
A. Braz, L.G.S. Duarte, H.S. Ferreira, A.C.S. Guabiraba, L.A.C.P. da Mota, I.S.S. Nascimento
Finding first integrals of second-order nonlinear ordinary differential equations (nonlinear 2ODEs) is a very difficult task. In very complicated cases, where we cannot find Darboux polynomials (to construct an integrating factor) or a Lie symmetry (that allows us to simplify the equations), we sometimes can solve the problem by using a nonlocal symmetry. In [1], [2], [3] we developed (and improved) a method (S-function method) that is successful in finding nonlocal Lie symmetries to a large class of nonlinear rational 2ODEs. However, even with the nonlocal symmetry, we still need to solve a 1ODE (which can be very difficult to solve) to find the first integral. In this work we present a novel way of using the nonlocal symmetry to compute the first integral with a very efficient linear procedure.

New version program summary

Program Title: InSyDE – Invariants and Symmetries of (rational second order ordinary) Differential Equations.
CPC Library link to program files: https://doi.org/10.17632/4ytft6zgk7.3
Licensing provisions: CC by NC 3.0
Programming language: Maple
Supplementary material: Theoretical results and revision of the S-function method.
Journal reference of previous version: Comput. Phys. Comm. Volume 234, January 2019, Pages 302-314 - https://doi.org/10.1016/j.cpc.2018.05.009
Does the new version supersede the previous version?: Yes.
Nature of problem: Determining first integrals of rational second order ordinary differential equations.
Solution method: The method is explained in the Summary of revisions and Supplementary material.
Reasons for the new version: The InSyDE package after determining the S-function still needs to solve a first-order ordinary differential equation (1ODE) associated with the nonlocal symmetry (the so-called associated 1ODE – see [2]). The problem is that, for very complicated 1ODEs, this may not be practically feasible. We have developed an new and more efficient method that uses the nonlocal symmetry to (for a large class of 1ODEs) determine the first integral in a linear way.
Summary of revisions: In order to implement the new method just mentioned above we have made modifications to the command (Sfunction) and introduced a new one: command (Darlin).
寻找二阶非线性常微分方程(非线性 2ODEs )的初等积分是一项非常困难的任务。在非常复杂的情况下,如果我们找不到达布多项式(用于构造积分因子)或 Lie 对称性(允许我们简化方程),有时我们可以利用非局部对称性来解决问题。在 [1]、[2]、[3] 中,我们开发(并改进)了一种方法(S 函数法),成功地为一大类非线性有理 2ODE 找到了非局部 Lie 对称性。然而,即使有了非局部对称性,我们仍然需要求解 1ODE (可能非常难以求解)以找到第一积分。在这项工作中,我们提出了一种利用非局部对称性的新方法,通过非常高效的线性过程计算第一积分:InSyDE - Invariants and Symmetries of (rational second order ordinary) Differential Equations.CPC Library link to program files: https://doi.org/10.17632/4ytft6zgk7.3Licensing provisions:CC by NC 3.0编程语言:Maple 补充材料:Theoretical results and revision of the S-function method.Journal reference of previous version:Comput.Phys.第 234 卷,2019 年 1 月,第 302-314 页 - https://doi.org/10.1016/j.cpc.2018.05.009Does 新版本是否取代旧版本?是.问题性质:确定有理二阶常微分方程的第一次积分.求解方法:问题性质:求有理二阶常微分方程的初等积分:InSyDE 软件包在确定 S 函数后仍需要求解与非局部对称性相关的一阶常微分方程(1ODE)(即所谓的相关 1ODE - 参见 [2])。问题是,对于非常复杂的 1ODE 而言,这在实践中可能并不可行。我们开发了一种新的、更有效的方法,利用非局部对称性(对于一大类 1ODEs 来说)以线性方式确定第一积分:为了实现上述新方法,我们修改了指令 (Sfunction),并引入了一个新指令:指令 (Darlin)。
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引用次数: 0
An algorithm for the incorporation of relevant FVM boundary conditions in the Eulerian SPH framework 在欧拉 SPH 框架中纳入相关 FVM 边界条件的算法
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-08 DOI: 10.1016/j.cpc.2024.109429
Zhentong Wang, Oskar J. Haidn, Xiangyu Hu
The finite volume method (FVM) is widely recognized as a computationally efficient and accurate mesh-based technique. However, it has notable limitations, particularly in mesh generation and handling complex boundary interfaces or conditions. In contrast, the smoothed particle hydrodynamics (SPH) method, a popular meshless alternative, inherently circumvents the challenges of mesh generation and yields smoother numerical outcomes. Nevertheless, this approach comes at the cost of reduced computational efficiency. Consequently, researchers have strategically combined the strengths of both methods to investigate complex flow phenomena, producing precise and computationally efficient outcomes. However, algorithms involving the weak coupling of these two methods tend to be intricate and face challenges regarding versatility, implementation, and mutual adaptation to hardware and coding structures. Thus, achieving a robust and strong coupling of FVM and SPH within a unified framework is essential. A mesh-based FVM has recently been integrated into the SPH-based library SPHinXsys. However, due to the differing boundary algorithms between these methods, the crucial step for establishing a strong coupling of both methods within a unified SPH framework is to incorporate the FVM boundary algorithm into the Eulerian SPH method. In this paper, we propose a straightforward algorithm within the Eulerian SPH method, which is algorithmically equivalent to that in FVM and based on the principle of zero-order consistency. Moreover, several numerical examples, including compressible and incompressible flows with various boundary conditions in the Eulerian SPH method, demonstrate the stability and accuracy of the proposed algorithm.
有限体积法(FVM)被公认为是一种计算效率高、基于网格的精确技术。然而,它也有明显的局限性,尤其是在网格生成和处理复杂边界界面或条件方面。相比之下,平滑粒子流体力学(SPH)方法是一种流行的无网格替代方法,它从本质上规避了网格生成的挑战,并能产生更平滑的数值结果。然而,这种方法的代价是计算效率的降低。因此,研究人员战略性地结合了这两种方法的优势来研究复杂的流动现象,从而得出精确且计算效率高的结果。然而,涉及这两种方法弱耦合的算法往往错综复杂,在通用性、实施以及与硬件和编码结构的相互适应方面面临挑战。因此,在统一框架内实现 FVM 和 SPH 的强耦合至关重要。基于网格的 FVM 最近被集成到了基于 SPH 的 SPHinXsys 库中。然而,由于这两种方法的边界算法不同,在统一的 SPH 框架内建立这两种方法的强耦合的关键步骤是将 FVM 边界算法纳入欧拉 SPH 方法。在本文中,我们在欧拉 SPH 方法中提出了一种直接算法,该算法在算法上等同于 FVM 算法,并基于零阶一致性原则。此外,几个数值示例(包括欧拉 SPH 方法中各种边界条件下的可压缩和不可压缩流)证明了所提算法的稳定性和准确性。
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引用次数: 0
On-the-fly clustering for exascale molecular dynamics simulations 超大规模分子动力学模拟的即时聚类
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-08 DOI: 10.1016/j.cpc.2024.109427
Killian Babilotte , Alizée Dubois , Thierry Carrard , Paul Lafourcade , Laurent Videau , Jean-François Molinari , Laurent Soulard
Computational resources have experienced exponential growth in the last decades enabling the simulation of complex physical problems at the cost of a massive increase in data storage. This is especially true for N-body simulations now reaching billions or trillions particles in certain cases. To overcome the drawbacks of data storage on disk for post-processing purposes, on-the-fly analysis has gained momentum but still represents a challenge in both its implementation and efficiency without impacting the simulation engine performances. This work provides a new in-situ procedure for features detection in massive N-body simulations, leveraging state-of-the-art techniques from various fields. Based on a discrete-to-continuum paradigm shift, particles and their respective physical quantities are projected onto a 3D regular grid before applying image analysis algorithms to group voxels based on specific user-defined criteria. A significant extension to the hybrid parallelism of connected component analysis within the image processing community is also introduced in the present study. Traditionally operating in shared memory parallelism, this extension now incorporates both distributed and shared memory approaches. The implementation is carried out within the exaStamp classical Molecular Dynamics code, a variant of the open-source exaNBody platform [39]. This adaptation allows for the on-the-fly analysis of multi-billion atoms samples with at most a 1.3% overhead. In addition, the entire framework is benchmarked up to 32768 cores. The applicability of the present approach is demonstrated on the case of a spall fracture in a tantalum sample as well as high velocity impact of a tin droplets on a rigid surface.
过去几十年来,计算资源呈指数级增长,使复杂物理问题的仿真以数据存储量的大量增加为代价。在某些情况下,N-体模拟的粒子数量已达到数十亿或数万亿,这一点尤为明显。为了克服将数据存储在磁盘上进行后处理的弊端,实时分析技术的发展势头迅猛,但在不影响仿真引擎性能的前提下,其实施和效率仍然是一个挑战。本研究利用不同领域的先进技术,为大规模 N-body 模拟中的特征检测提供了一种新的原位程序。基于离散到连续的范式转换,粒子及其各自的物理量被投射到三维规则网格上,然后应用图像分析算法,根据用户定义的特定标准对体素进行分组。本研究还对图像处理领域中的连通成分分析混合并行性进行了重大扩展。传统上是在共享内存并行模式下运行,现在这一扩展结合了分布式和共享内存两种方法。实施工作在 exaStamp 经典分子动力学代码中进行,该代码是开源 exaNBody 平台的一个变体[39]。通过这种调整,只需 1.3% 的开销就能对数十亿原子样本进行即时分析。此外,整个框架的基准可达 32768 个内核。本方法的适用性在钽样品的剥落断裂以及锡滴对刚性表面的高速冲击中得到了验证。
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引用次数: 0
Implementation of magnetic compressional effects at arbitrary wavelength in the global version of GENE 在 GENE 全局版本中实现任意波长的磁压缩效应
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-08 DOI: 10.1016/j.cpc.2024.109410
Felix Wilms , Gabriele Merlo , Facundo Sheffield , Tobias Görler , Alejandro Bañón Navarro , Frank Jenko
The global tokamak code GENE has been extended including the effect of magnetic compression caused by B1,|| turbulent fluctuations of the magnetic field parallel to the equilibrium one. This paper outlines the basic structure of the algorithm, valid at arbitrary wavelengths of the gyrokinetic fluctuations, with emphasis on the numerical construction of the so-called “gyrodisk-integral” operators necessary for the model. The numerical implementation is successfully verified against radially local simulations, recovering excellent agreement. Global tokamak simulations are presented as well. The upgrade enables studying a large variety of new physical scenarios at high plasma-β, such as kinetic ballooning modes, MHD-like modes or the interaction of B1,|| with fast particle modes, reducing the gap between gyrokinetic models and physically realistic systems.
全球托卡马克代码 GENE 已经得到扩展,其中包括由 B1,|| 磁场平行于平衡磁场的湍流波动引起的磁压缩效应。本文概述了该算法的基本结构,它适用于任意波长的陀螺动能波动,重点是模型所需的所谓 "陀螺积分 "算子的数值构造。数值实施与径向局部模拟进行了成功验证,结果非常吻合。此外还介绍了全球托卡马克模拟。这一升级使我们能够研究高等离子体-β下的各种新的物理情景,如动力学气球模式、类 MHD 模式或 B1,|| 与快速粒子模式的相互作用,从而缩小了陀螺动力学模型与物理现实系统之间的差距。
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引用次数: 0
Simple yet effective adaptive activation functions for physics-informed neural networks 用于物理信息神经网络的简单而有效的自适应激活函数
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-06 DOI: 10.1016/j.cpc.2024.109428
Jun Zhang , Chensen Ding
Physics-informed neural networks (PINNs) gained widespread advancements in solving differential equations, where the performance tightly hinges on the choice of activation functions that are inefficient when selected manually. To tackle this issue, we propose two straightforward yet powerful adaptive activation functions: a weighted average function that adjusts activation functions by directly manipulating their weights, and a L2-normalization function that compresses learnable parameters. These methods ensure a consistent sum of weights for each activation function, thereby enhancing optimization efficiency. We assess the performance of these approaches across a range of differential equation problems, encompassing Poisson equation, Wave equation, Burgers equation, Navier-Stokes equation, and linear/nonlinear solid mechanics problems. Through comparisons with exact solutions, we demonstrate significant improvements in convergence rate and solution accuracy. Our results underscore the efficacy of these techniques, providing a simple yet promising pathway for augmenting PINNs performance across diverse applications. The source codes and software implementation are available at https://github.com/jzhange/AAF-for-PINNs.
物理信息神经网络(PINNs)在求解微分方程方面取得了广泛的进展,其性能主要取决于激活函数的选择,而人工选择激活函数的效率很低。为了解决这个问题,我们提出了两个简单而强大的自适应激活函数:一个是加权平均函数,它通过直接操纵激活函数的权重来调整激活函数;另一个是 L2 归一化函数,它可以压缩可学习的参数。这些方法可确保每个激活函数的权重总和保持一致,从而提高优化效率。我们评估了这些方法在一系列微分方程问题上的性能,包括泊松方程、波方程、伯格斯方程、纳维-斯托克斯方程以及线性/非线性固体力学问题。通过与精确解的比较,我们证明了收敛速度和求解精度的显著提高。我们的研究结果证明了这些技术的有效性,为提高 PINN 在各种应用中的性能提供了一条简单而又前景广阔的途径。源代码和软件实现请访问 https://github.com/jzhange/AAF-for-PINNs。
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引用次数: 0
Approximating families of sharp solutions to Fisher's equation with physics-informed neural networks 用物理信息神经网络逼近费雪方程的尖锐解系列
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-06 DOI: 10.1016/j.cpc.2024.109422
Franz M. Rohrhofer , Stefan Posch , Clemens Gößnitzer , Bernhard C. Geiger
This paper employs physics-informed neural networks (PINNs) to solve Fisher's equation, a fundamental reaction-diffusion system with both simplicity and significance. The focus is on investigating Fisher's equation under conditions of large reaction rate coefficients, where solutions exhibit steep traveling waves that often present challenges for traditional numerical methods. To address these challenges, a residual weighting scheme is introduced in the network training to mitigate the difficulties associated with standard PINN approaches. Additionally, a specialized network architecture designed to capture traveling wave solutions is explored. The paper also assesses the ability of PINNs to approximate a family of solutions by generalizing across multiple reaction rate coefficients. The proposed method demonstrates high effectiveness in solving Fisher's equation with large reaction rate coefficients and shows promise for meshfree solutions of generalized reaction-diffusion systems.
本文采用物理信息神经网络(PINNs)来求解费希尔方程,这是一个既简单又重要的基本反应扩散系统。重点是研究费希尔方程在大反应速率系数条件下的求解,在这种条件下,求解会表现出陡峭的行波,这通常会给传统的数值方法带来挑战。为了应对这些挑战,在网络训练中引入了残差加权方案,以减轻与标准 PINN 方法相关的困难。此外,还探讨了一种专门用于捕捉行波解的网络架构。本文还评估了 PINN 通过概括多个反应速率系数来近似求解族的能力。所提出的方法在求解具有较大反应速率系数的费雪方程时表现出很高的效率,并显示了对广义反应扩散系统无网格求解的前景。
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引用次数: 0
RASCBEC: Raman spectroscopy calculation via born effective charge RASCBEC:通过天生有效电荷进行拉曼光谱计算
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-06 DOI: 10.1016/j.cpc.2024.109425
Rui Zhang , Jun Jiang , Alec Mishkin , James N. Fry , Hai-Ping Cheng
We present a reformulated algorithm for ab initio calculations of Raman spectra for large systems by applying an external electric field, and complement it by a code implementation we name RASCBEC. With the RASCBEC code, we have successfully benchmark crystalline materials and compute Raman spectra of large molecules, and amorphous oxides. Our results demonstrate a remarkable level of agreement with the results from other commonly used codes as well as the experimental data. The electric field approach for Raman spectra calculation is designed to overcome the computational challenges associated with the conventional method, which requires calculating the macroscopic dielectric tensor at numerous molecular geometries. This approach is favored because it can significantly reduce computational time. We reformulated this method by obtaining the Raman intensity from the first-order derivative of the Born Effective Charge (BEC), which is computed directly from vasp (the Vienna Ab Initio Simulation Package). This differs from other electric field-based methods that calculate Raman intensities as the second-order derivative of force with respect to the electric field. By reducing the order of derivatives, we can avoid numerical noise and accuracy concerns. Additionally, since forces are often very small numbers, taking the derivative of BEC is numerically more stable, allowing our method to be applied to a broader range of material parameters. This advantage makes RASCBEC particularly beneficial for large molecules and extensive amorphous systems.
我们提出了一种通过施加外部电场重新制定的大系统拉曼光谱 ab initio 计算算法,并辅以我们命名为 RASCBEC 的代码实现。利用 RASCBEC 代码,我们成功地以晶体材料为基准,计算了大分子和无定形氧化物的拉曼光谱。我们的结果表明,与其他常用代码的结果以及实验数据的吻合程度非常高。计算拉曼光谱的电场方法旨在克服与传统方法相关的计算难题,传统方法需要计算众多分子几何形状下的宏观介电张量。这种方法之所以受到青睐,是因为它能显著缩短计算时间。我们重新制定了这一方法,从博恩有效电荷(BEC)的一阶导数中获得拉曼强度,而博恩有效电荷是直接从 vasp(维也纳 Ab Initio 仿真软件包)中计算出来的。这不同于其他基于电场的方法,后者将拉曼强度作为力相对于电场的二阶导数来计算。通过减少导数阶数,我们可以避免数值噪声和精度问题。此外,由于力通常是非常小的数字,因此采用 BEC 的导数在数值上更加稳定,从而使我们的方法能够应用于更广泛的材料参数。这一优势使得 RASCBEC 特别适用于大分子和广泛的无定形系统。
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引用次数: 0
A high-performance ray tracing particle tracking model for the simulation of microplastics in inland and coastal aquatic environments 用于模拟内陆和沿海水生环境中微塑料的高性能射线追踪粒子跟踪模型
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-05 DOI: 10.1016/j.cpc.2024.109423
Mohammad Ghazizadeh , Alexander Rey , Abolghasem Pilechi , Richard Burcher , Simon St-Onge Drouin , Philippe Lamontagne
In this study, we present a high-performance Particle Tracking Model (PTM) designed for simulating any type of particles, with a focus on microplastics. The PTM is efficient compared to existing models, parallelized, and utilizes a ray tracing algorithm incorporating both ray reflection and ray refraction in order to traverse particles as well as find the location of each particle over three-dimensional unstructured grids. Various numerical corrections are implemented in the model to address computational round-off errors and discontinuities in the water surface level of the input hydrodynamic models. To increase the accuracy of the model, partially reflective boundary conditions are imposed as well as the capability to simulate microplastics beaching and washout in very shallow areas or dry computational cells. Several tests are conducted to study the performance, scalability, and accuracy of the model. The proposed model is tested with over 3.88 billion double-precision particles on three-dimensional computational grids with up to approximately one million cells. The tests show that the ray tracing approach is efficient, achieves over 17× faster runtime, and offers greater accuracy compared to using an auxiliary grid for particle location finding. For larger timesteps, the ray tracing PTM with refraction shows improved accuracy compared to the ray tracing PTM without refraction. The model's capabilities are tested in a real-world case study over the Saguenay Fjord, Quebec, Canada. The model is utilized to reproduce the paths of five surface drifters. A second numerical test is conducted in the Fjord and high particle concentration areas are identified.
在本研究中,我们提出了一种高性能粒子跟踪模型(PTM),该模型专为模拟任何类型的粒子而设计,重点是微塑料。与现有模型相比,粒子追踪模型效率高、可并行处理,并采用了包含光线反射和光线折射的光线追踪算法,以便在三维非结构网格上穿越粒子并找到每个粒子的位置。该模型采用了各种数值校正方法,以解决计算舍入误差和输入流体力学模型的水面不连续问题。为了提高模型的准确性,还施加了部分反射边界条件,以及在非常浅的区域或干燥的计算单元中模拟微塑料冲滩和冲刷的能力。为研究模型的性能、可扩展性和准确性,进行了多项测试。在多达约一百万个单元的三维计算网格上,用超过 38.8 亿个双精度粒子对所提出的模型进行了测试。测试结果表明,射线追踪方法非常高效,运行时间比使用辅助网格寻找粒子位置的方法快 17 倍以上,而且精度更高。在更大的时间步长内,与不带折射的射线追踪 PTM 相比,带折射的射线追踪 PTM 显示出更高的精度。该模型的功能在加拿大魁北克萨格奈峡湾的实际案例研究中进行了测试。利用该模型再现了五个水面漂流器的路径。在峡湾进行了第二次数值测试,并确定了高粒子浓度区域。
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引用次数: 0
Sliding plane formalism for aeroacoustic and adjoint-based sensitivity calculations 用于气动声学和基于邻接的灵敏度计算的滑动平面形式主义
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-11-04 DOI: 10.1016/j.cpc.2024.109421
Anton Glazkov , Miguel Fosas de Pando , Peter J. Schmid , Li He
This paper demonstrates a methodology for time-domain and time-accurate nonlinear, direct and adjoint simulations of unsteady flows and aeroacoustics for multi-component systems in relative motion. Here, the principal effort is directed towards mitigating the problem of distortion and contamination of the adjoint field at the moving interface, through a computationally lightweight, high-order sliding plane approach for which the adjoint equivalent is simple to obtain. This effort requires an attentive treatment of the interface conditions that surpasses the requirements of the more common forward (primary) problem. Sensitivity of a given quantity of interest from a time-varying flow with respect to a large number of parameters is then obtained through the adjoint operator, which is evaluated using nonlinear-adjoint looping. This technique is implemented using checkpointing and the PETSc TSAdjoint library and, after validation, applications including a rotor–stator interaction problem are presented.
本文展示了一种对相对运动的多组件系统的非稳态流动和气动声学进行时域和时间精确的非线性、直接和辅助模拟的方法。在这里,主要工作是通过一种计算轻量级的高阶滑动平面方法来缓解运动界面上的临界场失真和污染问题。这项工作要求对界面条件进行细致的处理,这超出了更常见的正向(主要)问题的要求。然后,通过使用非线性关节循环进行评估的邻接算子,可获得时变流中给定相关量对大量参数的敏感性。该技术使用检查点和 PETSc TSAdjoint 库实现,经过验证后,介绍了包括转子-定子相互作用问题在内的应用。
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引用次数: 0
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Computer Physics Communications
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