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A high-order finite-difference solver for direct numerical simulations of magnetohydrodynamic turbulence 用于磁流体动力湍流直接数值模拟的高阶有限差分求解器
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-10-15 DOI: 10.1016/j.cpc.2024.109400
Jian Fang , Sylvain Laizet , Alex Skillen
This paper presents the development and validation of a Magnetohydrodynamics (MHD) module integrated into the Xcompact3d framework, an open-source high-order finite-difference suite of solvers designed to study turbulent flows on supercomputers. Leveraging the Fast Fourier Transform library already implemented in Xcompact3d, alongside sixth-order compact finite-difference schemes and a direct spectral Poisson solver, both the induction and potential-based MHD equations can be efficiently solved at scale on CPU-based supercomputers for fluids with strong and weak magnetic field, respectively. Validation of the MHD solver is conducted against established benchmarks, including Orszag-Tang vortex and MHD channel flows, demonstrating the module's capability to accurately capture complex MHD phenomena, providing a powerful tool for research in both engineering and astrophysics. The scalability of the Xcompact3d framework remains intact with the incorporation of the MHD module, ensuring efficient performance on modern high-performance clusters. This paper also presents new findings on the evolution of the Taylor-Green vortex under an external magnetic field for different flow regimes.
本文介绍了集成到 Xcompact3d 框架中的磁流体动力学(MHD)模块的开发和验证情况,Xcompact3d 框架是一个开源的高阶有限差分求解器套件,旨在研究超级计算机上的湍流。利用 Xcompact3d 中已经实现的快速傅立叶变换库、六阶紧凑有限差分方案和直接谱泊松求解器,可以在基于 CPU 的超级计算机上高效求解基于感应和电势的 MHD 方程,分别用于具有强磁场和弱磁场的流体。MHD 求解器根据既定基准(包括 Orszag-Tang 涡流和 MHD 通道流)进行了验证,证明该模块能够准确捕捉复杂的 MHD 现象,为工程和天体物理学研究提供了强大的工具。加入 MHD 模块后,Xcompact3d 框架的可扩展性保持不变,确保了在现代高性能集群上的高效性能。本文还介绍了泰勒-格林涡旋在外部磁场作用下不同流动状态下的演变过程。
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引用次数: 0
A method for optimizing different geometric shields of D-T neutron generators by combining BP neural network and Analytic Hierarchy Process 结合 BP 神经网络和层次分析法优化 D-T 中子发生器不同几何屏蔽的方法
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-10-10 DOI: 10.1016/j.cpc.2024.109397
Jiayu Li, Shiwei Jing, Jingfei Cai, Hailong Xu, Pingwei Sun, Yingying Cao, Shangrui Jiang, Shaolei Jia, Zhaohu Lu, Guanghao Li
In this paper, an optimization of shielding structures with different geometries is established for the D-T neutron generator system by combining Back Propagation (BP) neural network and Analytic Hierarchy Process (AHP). The D-T neutron generator (Model NG-9) used in the system was developed independently by Northeast Normal University. After investigating the rule of shielding performance among spherical, cylindrical and cubic geometries, the spherical shield is selected for BP neural network prediction to determine the total dose rate through it. Information about spherical multilayer-shielding structures and properties calculated by MCNP code is used to train the neural network. The predicted result serves as a parameter of the evaluation function, which provides a comprehensive assessment of the dose rate penetrated the shield, the shielding mass, and the shielding volume. Together with AHP, the weight factors are determined for all the optimization objectives to construct the evaluation function. By comparing its values, the optimal shielding structures for spherical, cylindrical and cubic materials are found. Against MCNP simulated values, the total dose rates’ errors of the optimal shielding structures for the sphere, cylinder, and cube are 1.72 %, -4.94 %, and -5.17 %, respectively. This result demonstrates that the combination of BP neural network and AHP is more effective in addressing multi-objective optimization problems related to the design of radiation shielding for various geometries.
本文结合反向传播(BP)神经网络和层次分析法(AHP),为 D-T 中子发生器系统建立了不同几何形状的屏蔽结构优化模型。系统中使用的 D-T 中子发生器(NG-9 型)由东北师范大学自主研发。在研究了球形、圆柱形和立方体三种几何形状的屏蔽性能规律后,选择球形屏蔽进行 BP 神经网络预测,以确定通过球形屏蔽的总剂量率。使用 MCNP 代码计算的球形多层屏蔽结构和特性信息来训练神经网络。预测结果作为评估函数的参数,可对穿透屏蔽的剂量率、屏蔽质量和屏蔽体积进行综合评估。结合 AHP,确定所有优化目标的权重系数,从而构建评价函数。通过比较其数值,找到了球形、圆柱形和立方体材料的最佳屏蔽结构。与 MCNP 模拟值相比,球形、圆柱形和立方体最佳屏蔽结构的总剂量率误差分别为 1.72 %、-4.94 % 和 -5.17 %。这一结果表明,BP 神经网络和 AHP 的结合能更有效地解决与各种几何形状辐射屏蔽设计相关的多目标优化问题。
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引用次数: 0
Fast simulation strategy for capacitively-coupled plasmas based on fluid model 基于流体模型的电容耦合等离子体快速模拟策略
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-10-09 DOI: 10.1016/j.cpc.2024.109392
Jing-Ze Li, Ming-Liang Zhao, Yu-Ru Zhang, Fei Gao, You-Nian Wang
Fluid simulations are widely used in optimizing the reactor geometry and improving the performance of capacitively coupled plasma (CCP) sources in industry, so high computation speed is very important. In this work, a fast method for CCP fluid simulation based on the framework of Multi-physics Analysis of Plasma Sources (MAPS) is developed, which includes a multi-time-step explicit upwind scheme to solve electron fluid equations, a semi-implicit scheme and an iterative method with in-phase initial value to solve Poisson's equation, an explicit upwind scheme with limited artificial diffusion to solve heavy particle fluid equations, and an acceleration method based on fluid equation modification to reduce the periods required to reach equilibrium. In order to prove the validity and efficiency of the newly developed method, benchmarking against COMSOL and comparison with experimental data have been performed in argon discharges on the Gaseous Electronics Conference (GEC) reactor. Besides, the performance of each acceleration method is tested, and the results indicated that the multi-time-step explicit Euler scheme can effectively decline the computational burden in the bulk plasma and reduce the time cost on the electron fluid equations by half. The in-phase initial value method can greatly decrease the iteration times required to solve linear equations and lower the computational time of Poisson's equation by 77 %. The acceleration method based on equation modification can reduce the periods required to reach equilibrium by two-thirds.
在工业领域,流体模拟被广泛用于优化反应器的几何形状和提高电容耦合等离子体(CCP)源的性能,因此高计算速度非常重要。本研究基于等离子体源多物理场分析(MAPS)框架,开发了一种用于 CCP 流体模拟的快速方法,其中包括求解电子流体方程的多时间步长显式上风方案、求解泊松方程的半隐式方案和带相内初值的迭代法、求解重粒子流体方程的带有限人工扩散的显式上风方案,以及一种基于流体方程修正的加速方法,以缩短达到平衡所需的时间。为了证明新开发方法的有效性和效率,在气态电子会议(GEC)反应器的氩气放电中对 COMSOL 进行了基准测试,并与实验数据进行了比较。此外,还测试了每种加速方法的性能,结果表明多时间步长的显式欧拉方案能有效降低大体积等离子体的计算负担,并将电子流体方程的时间成本减少一半。相内初值法可以大大减少求解线性方程所需的迭代次数,并将泊松方程的计算时间降低了 77%。基于方程修正的加速方法可将达到平衡所需的时间缩短三分之二。
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引用次数: 0
FOS: A fully integrated open-source program for Fast Optical Spectrum calculations of nanoparticle media FOS:用于纳米粒子介质快速光谱计算的完全集成的开源程序
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-10-09 DOI: 10.1016/j.cpc.2024.109393
Daniel Carne, Joseph Peoples, Ziqi Guo, Dudong Feng, Zherui Han, Xiaojie Liu, Xiulin Ruan
FOS, which means light in Greek, is an open-source program for Fast Optical Spectrum calculations of nanoparticle media. This program takes the material properties and a description of the system as input, and outputs the spectral response including the reflectance, absorptance, and transmittance. Previous open-source codes often include only one portion of what is needed to calculate the spectral response of a nanoparticulate medium, such as Mie theory or a Monte Carlo method. FOS is designed to provide a convenient fully integrated format to remove the barrier as well as providing a significantly accelerated implementation with compiled Python code, parallel processing, and pre-trained machine learning predictions. This program can accelerate optimization and high throughput design of optical properties of nanoparticle or nanocomposite media, such as radiative cooling paint and solar heating liquids, allowing for the discovery of new materials and designs. FOS also enables convenient modeling of lunar dust coatings, combustion particulates, and many other particulate systems. In this paper we discuss the methodology used in FOS, features of the program, and provide four case studies.
FOS 在希腊语中是光的意思,是一个用于纳米粒子介质快速光学光谱计算的开源程序。该程序将材料属性和系统描述作为输入,并输出光谱响应,包括反射率、吸收率和透射率。以前的开源代码通常只包含计算纳米颗粒介质光谱响应所需的一部分,如米氏理论或蒙特卡罗方法。FOS 的设计目的是提供一种方便的完全集成格式,以消除障碍,并通过编译 Python 代码、并行处理和预训练机器学习预测提供显著加速的实现。该程序可以加速纳米粒子或纳米复合介质(如辐射冷却涂料和太阳能加热液体)光学特性的优化和高通量设计,从而发现新材料和新设计。FOS 还能方便地对月球尘埃涂层、燃烧微粒和许多其他微粒系统进行建模。在本文中,我们将讨论 FOS 使用的方法、程序的特点,并提供四个案例研究。
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引用次数: 0
DualSPHysics+: An enhanced DualSPHysics with improvements in accuracy, energy conservation and resolution of the continuity equation DualSPHysics+:增强型 DualSPHysics,提高了精度、能量守恒和连续性方程的分辨率
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-10-05 DOI: 10.1016/j.cpc.2024.109389
Yi Zhan , Min Luo , Abbas Khayyer
<div><div>This paper presents an enhanced version of the well-known SPH (Smoothed Particle Hydrodynamics) open-source code DualSPHysics for the simulation of free-surface fluid flows, leading to the DualSPHysics+ code. The enhancements are made through incorporation of several schemes with respect to stability, accuracy and energy/volume conservation issues in simulating incompressible free-surface fluid flows within the weakly compressible SPH formalism. The Optimized Particle Shifting (OPS) scheme is implemented to improve the accuracy of particle shifting vectors in the free-surface region. To mitigate energy dissipation and maintain consistency, the artificial viscosity in <em>δ</em>-SPH is substituted with a Riemann stabilization term, leading to the <em>δ</em>R-SPH. The Velocity divergence Error Mitigating (VEM) and Volume Conservation Shifting (VCS) schemes are adopted in DualSPHysics+ to mitigate the velocity divergence error and improve the volume conservation, and hence to enhance the resolution of the continuity equation. To further reduce both the instantaneous and accumulated errors in velocity divergence, a Hyperbolic/Parabolic Divergence Cleaning (HPDC) scheme is incorporated in addition to the VEM scheme. The implementations of the introduced schemes on both CPU and GPU-based versions of the DualSPHysics+ code along with details on the compilation, running and computational performance are presented. Validations in terms of accuracy, energy conservation and convergence of DualSPHysics+ are shown via several relevant benchmarks. It is demonstrated that a better velocity divergence error cleaning in both instantaneous and accumulated errors can be achieved by the combination of VEM and HPDC. Meanwhile, the excessive energy dissipation by the artificial viscosity is shown to be suppressed by adopting the Riemann stabilization term. Enhanced resolution of the continuity equation along with improved energy conservation of DualSPHysics+ advance the SPH-based simulation of incompressible free-surface fluid flows.</div></div><div><h3>Program Summary</h3><div><em>Program title:</em> DualSPHysics+.</div><div><em>CPC Library link to program files</em> <span><span>https://doi.org/10.17632/xnrfv9pgb5.1</span><svg><path></path></svg></span>.</div><div><em>Licensing provisions:</em> GNU Lesser General Public License (LGPL).</div><div><em>Programming language:</em> C++, CUDA.</div><div><em>External dependencies:</em> DualSPHysics (<span><span>https://dual.sphysics.org</span><svg><path></path></svg></span>).</div><div><em>Nature of problem:</em> Weakly Compressible Smoothed Particle Hydrodynamics (WCSPH) method and the open-source code DualSPHysics have been widely applied to simulate free-surface fluid flows. Both the general WCSPH method and the more specific DualSPHysics need further improvements in several aspects, including spurious pressure fluctuations, non-conservation of volume and excessive energy dissipation, to enhance the accuracy and
本文介绍了著名的 SPH(平滑粒子流体力学)开源代码 DualSPHysics 的增强版,用于模拟自由表面流体流,即 DualSPHysics+ 代码。在弱可压缩 SPH 形式中模拟不可压缩自由表面流体流时,通过结合稳定性、准确性和能量/体积守恒问题的几种方案进行了增强。优化粒子移动(OPS)方案用于提高自由表面区域粒子移动矢量的精度。为了减少能量耗散并保持一致性,δ-SPH 中的人工粘性被黎曼稳定项所取代,从而产生了 δR-SPH。DualSPHysics+ 采用了速度发散误差缓解(VEM)和体积守恒移动(VCS)方案,以缓解速度发散误差和改善体积守恒,从而提高连续性方程的分辨率。为了进一步减少速度发散的瞬时误差和累积误差,除了 VEM 方案外,还采用了双曲/抛物线发散清理(HPDC)方案。本文介绍了在基于 CPU 和 GPU 的 DualSPHysics+ 代码版本上实施所引入方案的情况,以及编译、运行和计算性能的详细情况。DualSPHysics+ 在精度、能量守恒和收敛性方面的验证通过几个相关基准进行了展示。结果表明,VEM 和 HPDC 的结合可以在瞬时误差和累积误差方面实现更好的速度发散误差清理。同时,通过采用黎曼稳定项,人工粘度造成的过度能量耗散得到了抑制。DualSPHysics+ 增强了连续性方程的分辨率,并改进了能量守恒,从而推进了基于 SPH 的不可压缩自由表面流体流动模拟:DualSPHysics+.CPC 程序库链接到程序文件 https://doi.org/10.17632/xnrfv9pgb5.1.Licensing 规定:GNU 宽通用公共许可证 (LGPL):C++, CUDA.外部依赖性:DualSPHysics (https://dual.sphysics.org)。问题性质:弱可压缩平滑粒子流体力学(WCSPH)方法和开源代码 DualSPHysics 已被广泛应用于模拟自由表面流体流动。一般的 WCSPH 方法和更具体的 DualSPHysics 都需要在几个方面进一步改进,包括虚假压力波动、体积不守恒和过度能量耗散,以提高模拟的准确性和稳定性:DualSPHysics+ 实现了一套数值方案,以提高基于 DualSPHysics 的自由表面流体流动模拟的整体精度、无发散速度场、不变密度场和能量守恒。
{"title":"DualSPHysics+: An enhanced DualSPHysics with improvements in accuracy, energy conservation and resolution of the continuity equation","authors":"Yi Zhan ,&nbsp;Min Luo ,&nbsp;Abbas Khayyer","doi":"10.1016/j.cpc.2024.109389","DOIUrl":"10.1016/j.cpc.2024.109389","url":null,"abstract":"&lt;div&gt;&lt;div&gt;This paper presents an enhanced version of the well-known SPH (Smoothed Particle Hydrodynamics) open-source code DualSPHysics for the simulation of free-surface fluid flows, leading to the DualSPHysics+ code. The enhancements are made through incorporation of several schemes with respect to stability, accuracy and energy/volume conservation issues in simulating incompressible free-surface fluid flows within the weakly compressible SPH formalism. The Optimized Particle Shifting (OPS) scheme is implemented to improve the accuracy of particle shifting vectors in the free-surface region. To mitigate energy dissipation and maintain consistency, the artificial viscosity in &lt;em&gt;δ&lt;/em&gt;-SPH is substituted with a Riemann stabilization term, leading to the &lt;em&gt;δ&lt;/em&gt;R-SPH. The Velocity divergence Error Mitigating (VEM) and Volume Conservation Shifting (VCS) schemes are adopted in DualSPHysics+ to mitigate the velocity divergence error and improve the volume conservation, and hence to enhance the resolution of the continuity equation. To further reduce both the instantaneous and accumulated errors in velocity divergence, a Hyperbolic/Parabolic Divergence Cleaning (HPDC) scheme is incorporated in addition to the VEM scheme. The implementations of the introduced schemes on both CPU and GPU-based versions of the DualSPHysics+ code along with details on the compilation, running and computational performance are presented. Validations in terms of accuracy, energy conservation and convergence of DualSPHysics+ are shown via several relevant benchmarks. It is demonstrated that a better velocity divergence error cleaning in both instantaneous and accumulated errors can be achieved by the combination of VEM and HPDC. Meanwhile, the excessive energy dissipation by the artificial viscosity is shown to be suppressed by adopting the Riemann stabilization term. Enhanced resolution of the continuity equation along with improved energy conservation of DualSPHysics+ advance the SPH-based simulation of incompressible free-surface fluid flows.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;h3&gt;Program Summary&lt;/h3&gt;&lt;div&gt;&lt;em&gt;Program title:&lt;/em&gt; DualSPHysics+.&lt;/div&gt;&lt;div&gt;&lt;em&gt;CPC Library link to program files&lt;/em&gt; &lt;span&gt;&lt;span&gt;https://doi.org/10.17632/xnrfv9pgb5.1&lt;/span&gt;&lt;svg&gt;&lt;path&gt;&lt;/path&gt;&lt;/svg&gt;&lt;/span&gt;.&lt;/div&gt;&lt;div&gt;&lt;em&gt;Licensing provisions:&lt;/em&gt; GNU Lesser General Public License (LGPL).&lt;/div&gt;&lt;div&gt;&lt;em&gt;Programming language:&lt;/em&gt; C++, CUDA.&lt;/div&gt;&lt;div&gt;&lt;em&gt;External dependencies:&lt;/em&gt; DualSPHysics (&lt;span&gt;&lt;span&gt;https://dual.sphysics.org&lt;/span&gt;&lt;svg&gt;&lt;path&gt;&lt;/path&gt;&lt;/svg&gt;&lt;/span&gt;).&lt;/div&gt;&lt;div&gt;&lt;em&gt;Nature of problem:&lt;/em&gt; Weakly Compressible Smoothed Particle Hydrodynamics (WCSPH) method and the open-source code DualSPHysics have been widely applied to simulate free-surface fluid flows. Both the general WCSPH method and the more specific DualSPHysics need further improvements in several aspects, including spurious pressure fluctuations, non-conservation of volume and excessive energy dissipation, to enhance the accuracy and","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"306 ","pages":"Article 109389"},"PeriodicalIF":7.2,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Stochastic weighted particle control for electrostatic particle-in-cell Monte Carlo collision simulations in an axisymmetric coordinate system 轴对称坐标系中静电粒子-细胞蒙特卡洛碰撞模拟的随机加权粒子控制
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-10-04 DOI: 10.1016/j.cpc.2024.109390
Zili Chen , Zhaoyu Chen , Yu Wang , Jingwen Xu , Zhipeng Chen , Wei Jiang , Hongyu Wang , Ya Zhang
The non-uniform grids in the axisymmetric coordinate system pose a significant challenge for electrostatic particle-in-cell/Monte Carlo collision (PIC/MCC) simulations because they require numerous macroparticles to manage numerical heating around the mid-axis. To address this, we have developed a stochastic weighted particle control method that selectively samples small-weight particles, effectively controlling the particle number without inducing numerical heating. This method is based on a rejection-acceptance probability merging scheme, which is easy to implement and has a low time complexity. We have also made essential modifications, including a corrected density deposition scheme, an energy conservation scheme, and the introduction of target weights. By applying this particle control method, the number of macroparticles in the simulation can be reduced by more than one order of magnitude, significantly reducing the required computing time and storage. Furthermore, appropriately setting target weights also enables enhanced resolution of dilute regions with an acceptable increase in computational cost.
轴对称坐标系中的非均匀网格给静电粒子入胞/蒙特卡洛碰撞(PIC/MCC)模拟带来了巨大挑战,因为它们需要大量大粒子来控制中轴附近的数值加热。为了解决这个问题,我们开发了一种随机加权粒子控制方法,该方法可选择性地对小重量粒子进行采样,从而在不引起数值加热的情况下有效控制粒子数量。该方法基于拒绝-接受概率合并方案,易于实现且时间复杂度低。我们还做了一些必要的修改,包括修正密度沉积方案、能量守恒方案和目标权重的引入。通过应用这种粒子控制方法,模拟中的大粒子数量可以减少一个数量级以上,从而大大减少了所需的计算时间和存储空间。此外,适当设置目标权重还能在可接受的计算成本增加的情况下提高稀释区域的分辨率。
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引用次数: 0
GALÆXI: Solving complex compressible flows with high-order discontinuous Galerkin methods on accelerator-based systems GALÆXI:用基于加速器的系统上的高阶非连续伽勒金方法解决复杂可压缩流动问题
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-10-01 DOI: 10.1016/j.cpc.2024.109388
Marius Kurz , Daniel Kempf , Marcel P. Blind , Patrick Kopper , Philipp Offenhäuser , Anna Schwarz , Spencer Starr , Jens Keim , Andrea Beck
This work presents GALÆXI as a novel, energy-efficient flow solver for the simulation of compressible flows on unstructured hexahedral meshes leveraging the parallel computing power of modern Graphics Processing Units (GPUs). GALÆXI implements the high-order Discontinuous Galerkin Spectral Element Method (DGSEM) using shock capturing with a finite-volume subcell approach to ensure the stability of the high-order scheme near shocks. This work provides details on the general code design, the parallelization strategy, and the implementation approach for the compute kernels with a focus on the element local mappings between volume and surface data due to the unstructured mesh. The scheme is implemented using a pure distributed memory parallelization based on a domain decomposition, where each GPU handles a distinct region of the computational domain. On each GPU, the computations are assigned to different compute streams which allows to antedate the computation of quantities required for communication while performing local computations from other streams to hide the communication latency. This parallelization strategy allows for maximizing the use of available computational resources. This results in excellent strong scaling properties of GALÆXI up to 1024 GPUs if each GPU is assigned a minimum of one million degrees of freedom. To verify its implementation, a convergence study is performed that recovers the theoretical order of convergence of the implemented numerical schemes. Moreover, the solver is validated using both the incompressible and compressible formulation of the Taylor–Green-Vortex at a Mach number of 0.1 and 1.25, respectively. A mesh convergence study shows that the results converge to the high-fidelity reference solution and that the results match the original CPU implementation. Finally, GALÆXI is applied to a large-scale wall-resolved large eddy simulation of a linear cascade of the NASA Rotor 37. Here, the supersonic region and shocks at the leading edge are captured accurately and robustly by the implemented shock-capturing approach. It is demonstrated that GALÆXI requires less than half of the energy to carry out this simulation in comparison to the reference CPU implementation. This renders GALÆXI as a potent tool for accurate and efficient simulations of compressible flows in the realm of exascale computing and the associated new HPC architectures.
本研究利用现代图形处理器(GPU)的并行计算能力,将 GALÆXI 作为一种新颖、节能的流动求解器,用于模拟非结构化六面体网格上的可压缩流动。GALÆXI 利用冲击捕捉和有限体积子单元方法实现了高阶非连续伽勒金谱元法(DGSEM),以确保高阶方案在冲击附近的稳定性。本研究详细介绍了一般代码设计、并行化策略和计算内核的实现方法,重点是非结构网格导致的体积和表面数据之间的元素局部映射。该方案采用基于域分解的纯分布式内存并行化技术,每个 GPU 处理计算域的一个不同区域。在每个 GPU 上,计算被分配到不同的计算流中,这样就可以延迟计算通信所需的数量,同时执行来自其他计算流的本地计算,以隐藏通信延迟。这种并行化策略可以最大限度地利用可用计算资源。如果为每个 GPU 分配至少一百万个自由度,GALÆXI 的扩展性能将达到 1024 个 GPU。为了验证其实施效果,进行了收敛性研究,恢复了所实施数值方案的理论收敛阶次。此外,在马赫数分别为 0.1 和 1.25 的条件下,使用泰勒-格林-涡流的不可压缩和可压缩公式对求解器进行了验证。网格收敛研究表明,结果收敛于高保真参考解,并且结果与最初的 CPU 实现相匹配。最后,GALÆXI 被应用于 NASA 37 号转子线性级联的大规模壁面分辨大涡模拟。在这里,冲击捕获方法准确而稳健地捕获了超音速区域和前缘冲击。结果表明,与参考的 CPU 实现相比,GALÆXI 执行该模拟所需的能量不到一半。这使得GALÆXI成为在超大规模计算和相关新型HPC架构下精确高效模拟可压缩流的有力工具。
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引用次数: 0
A contour integral-based method for nonlinear eigenvalue problems for semi-infinite photonic crystals 基于轮廓积分的半无限光子晶体非线性特征值问题方法
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-09-30 DOI: 10.1016/j.cpc.2024.109377
Xing-Long Lyu , Tiexiang Li , Wen-Wei Lin
In this study, we introduce an efficient method for determining isolated singular points of two-dimensional semi-infinite and bi-infinite photonic crystals, equipped with perfect electric conductor and quasi-periodic mixed boundary conditions. This specific problem can be modeled by a Helmholtz equation and is recast as a generalized eigenvalue problem involving an infinite-dimensional block quasi-Toeplitz matrix. Through an intelligent implementation of cyclic structure-preserving matrix transformations, the contour integral method is elegantly employed to calculate the isolated eigenvalue and to extract a component of the associated eigenvector. Moreover, a propagation formula for electromagnetic fields is derived. This formulation enables rapid computation of field distributions across the expansive semi-infinite and bi-infinite domains, thus highlighting the attributes of edge states. The preliminary MATLAB implementation is available at https://github.com/FAME-GPU/2D_Semi-infinite_PhC.
在本研究中,我们介绍了一种确定二维半无限和双无限光子晶体孤立奇异点的有效方法,该晶体配有完美电导体和准周期混合边界条件。这一具体问题可以用亥姆霍兹方程建模,并被重构为涉及无限维块准托普利兹矩阵的广义特征值问题。通过循环结构保留矩阵变换的智能实现,轮廓积分法被优雅地用于计算孤立特征值和提取相关特征向量的一个分量。此外,还推导出了电磁场的传播公式。这种公式可以快速计算扩展的半无限域和双无限域的场分布,从而突出边缘状态的属性。初步的 MATLAB 实现可在 https://github.com/FAME-GPU/2D_Semi-infinite_PhC 上获得。
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引用次数: 0
Computing the QRPA level density with the finite amplitude method 用有限振幅法计算 QRPA 电平密度
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-09-21 DOI: 10.1016/j.cpc.2024.109387
A. Bjelčić, N. Schunck
We describe a new algorithm to calculate the vibrational nuclear level density of an atomic nucleus. Fictitious perturbation operators that probe the response of the system are generated by drawing their matrix elements from some probability distribution function. We use the Finite Amplitude Method to explicitly compute the response for each such sample. With the help of the Kernel Polynomial Method, we build an estimator of the vibrational level density and provide the upper bound of the relative error in the limit of infinitely many random samples. The new algorithm can give accurate estimates of the vibrational level density. Since it is based on drawing multiple samples of perturbation operators, its computational implementation is naturally parallel and scales like the number of available processing units.
我们描述了一种计算原子核振动核级密度的新算法。探测系统响应的虚构扰动算子是通过从某种概率分布函数中提取其矩阵元素而生成的。我们使用有限振幅法(Finite Amplitude Method)明确计算每个此类样本的响应。在核多项式法的帮助下,我们建立了振动水平密度的估计器,并提供了无限多随机样本极限下的相对误差上限。新算法可以准确估计振动级密度。由于它是基于绘制扰动算子的多个样本,因此其计算实现自然是并行的,并能像可用处理单元的数量一样扩展。
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引用次数: 0
TROPIC: A program for calculating reduced transition probabilities TROPIC:计算降低过渡概率的程序
IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2024-09-20 DOI: 10.1016/j.cpc.2024.109383
Kevin Lee , Anne Stratman , Clark Casarella , Ani Aprahamian , Shelly Lesher
Measurements of level lifetimes and the extracted transition probabilities are one of the cornerstones of nuclear structure physics. The reduced transition probabilities, B(πλ;JiJf) yield information about the structure, wavefunctions, and matrix elements of excited states connected by electromagnetic transitions in a given nucleus. The arsenal of techniques for measuring lifetimes continues to expand and presently includes a wide range of values from femtoseconds to microseconds. While lifetime measurement techniques vary, the extraction of transition probabilities remains the same. RULER is the program used by the National Nuclear Data Center (NNDC) and ENDSF evaluations, while TRANSNUCLEAR was developed at the University of Cologne and modified by a variety of groups. This paper presents a new program TROPIC (TRansitiOn ProbabIlity Calculator), which is the most modern and efficient way to extract transition probabilities B(πλ). TROPIC is a program written in Python 3 with the NumPy and SciPy libraries. This is in line with the advances that ENSDF and NNDC are making in moving away from the 80-character card punch input formats. Several design features were implemented to provide a streamlined process for the user and mitigate drawbacks that were present in other programs. The results from TROPIC have been compared with TRANSNUCLEAR and RULER. The answers are as expected identical, but the investment of input to output time is significantly reduced. TROPIC will be made available for public domain use, along with a user guide and example files.

Program summary

Program Title: TROPIC
CPC Library link to program files: https://doi.org/10.17632/958ygp2sb4.1
Developer's repository link: https://github.com/ND-fIREBall/TROPIC
Licensing provisions: GPLv3
Programming language: Python 3
Nature of problem: An efficient way to calculate multiple reduced transition probabilities with minimal effort invested from the user.
Solution method: A Python 3 script has been developed to read in a CSV file containing all necessary input parameters, calculate the transition probabilities listed in the CSV file, and export the results in three different output formats.
对水平寿命和提取的转变概率的测量是核结构物理学的基石之一。还原的转换概率 B(πλ;Ji→Jf)提供了有关特定原子核中通过电磁转换连接的激发态的结构、波函数和矩阵元素的信息。测量寿命的技术库不断扩大,目前包括从飞秒到微秒的各种数值。虽然寿命测量技术各不相同,但对跃迁概率的提取却保持不变。RULER 是美国国家核数据中心(NNDC)和 ENDSF 评估所使用的程序,而 TRANSNUCLEAR 则是科隆大学开发的,并由多个小组进行了修改。本文介绍了一个新程序 TROPIC(过渡概率计算器),它是提取过渡概率 B(πλ)的最现代、最有效的方法。TROPIC 是用 Python 3 和 NumPy 及 SciPy 库编写的程序。这与 ENSDF 和 NNDC 在摒弃 80 个字符的打卡机输入格式方面取得的进步是一致的。TROPIC 采用了多项设计功能,为用户提供了简化的流程,并减少了其他程序中存在的弊端。TROPIC 的结果已与 TRANSNUCLEAR 和 RULER 进行了比较。结果与预期相同,但从输入到输出的时间大大缩短。TROPIC 将与用户指南和示例文件一起提供给公共领域使用:TROPICCPC 库与程序文件的链接:https://doi.org/10.17632/958ygp2sb4.1Developer's repository 链接:https://github.com/ND-fIREBall/TROPICLicensing 规定:GPLv3 编程语言:Python 3问题性质:一种高效的方法,以最小的用户投入计算多个还原过渡概率:我们开发了一个 Python 3 脚本,用于读取包含所有必要输入参数的 CSV 文件,计算 CSV 文件中列出的过渡概率,并以三种不同的输出格式导出结果。
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引用次数: 0
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Computer Physics Communications
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