MRI: Acquisition of a High Performance Cluster for Multidisciplinary Computational Research

提案编号：11- 26438 PI（s）：deDoncker，Elise H.; Guftafson，Peter A.;作者声明：Kaugars，Karlis; Liou，William W. Mo，Yirong机构：西密歇根大学职称： MRI/采集：高性能集群多学科研究项目建议：该项目，获得一个高性能的计算机集群，支持以计算工程为重点的跨学科项目。这种混合性能计算集群能够模拟计算流体动力学、纳米管模型、柔性体空气动力学以及油墨转移和雕刻特性的纸张工程模型。计算集群的最初用途将包括计算机科学的基础研究，高能物理和医学物理项目的并行算法开发和实施，以及计算流体动力学（CFD），碳纳米管（CNT）建模，机械和航空工程中的复合材料研究，纸张，化学工程和成像中的柔性体空气动力学，和化学中的新计算方法。通过支持节点间分布式内存计算、节点内共享内存计算和图形处理器核上大规模并行计算的混合计算环境，该集群将提供独特的计算资源，为多尺度建模中尺度间信息传递过程提供重要的计算能力，从而为复合材料力学提供新的基础认识。对于高分辨率计算流体动力学，建议的HPC计算机集群的收购适用于高速，并行DNS（直接数值模拟）和LES（大涡模拟）模拟（这在广泛的特征尺度的流体湍流的理解的进步发挥了关键作用）。计算机集群预计将减少挂钟时间计算复杂结构的力学行为含有碳纳米管的规模相当于他们在实验室环境中的生产。传统的计算流体力学方法不能精确地模拟与三维流场高度相互作用的柔性结构，而Lattice Boltzman方法为复杂的柔性体空气动力学提供了一个强大的计算工具。高性能计算化学有望为DXR（还原异构酶）催化的反应机理提供新的理解，并通过结合价键和分子轨道理论，发展新的化学键合建模方法。在计算机科学中，将开发一种新的并行积分模型，以支持迭代积分的自动计算，使费曼循环积分的新计算能够支持在对撞机上观察到的基本粒子碰撞的理论物理模型的验证。迭代积分也将应用于医学物理计算，以调节不同角度的质子束辐射剂量。 更广泛的影响：这种仪器提供了在四个部门和两个学院的尖端计算设施的培训机会。它允许学生参与系统的操作和维护。新的集群应支持促进跨学科研究和合作的项目。 费曼积分项目得到了日本筑波高能加速器研究组织的支持。与底特律亨利福特医院的工作人员建立了放射治疗项目的合作。此外，一些项目在生物医学工程（复合材料建模、矫形植入物和其他医疗器械、纳米管药物输送、静脉输液管流动）、医学物理学（放射肿瘤学）和生物化学（抗生素、抗疟药和除草剂的开发）等方面有应用，这些项目可以成为生物工程和计划中的大学医学院框架内合作的基础。复合材料多尺度建模的研究可能会通过改善与结构部件重量减轻相关的燃料经济性对全球能源使用产生影响。它还应通过风力涡轮机模型和其他可再生能源发电技术的进步，为改善环境作出贡献。柔性体空气动力学的结果应该更新，推进，并积极影响我们对柔性和可变形纤维和生物颗粒的迁移，旋转，絮凝和分散的基本机制的理解。因此，仪器可以设置在这个主要是本科服务机构的教育发展的阶段。还将分发这些项目的软件、数据和辅助材料。

Proposal #: 11-26438PI(s): deDoncker, Elise H.; Guftafson, Peter A.; Kaugars, Karlis; Liou, William W.; Mo, YirongInstitution: Western Michigan University Title: MRI/Acq.: High Performance Cluster for Multidisciplinary Research Project Proposed:This project, acquiring a high performance computer cluster, supports interdisciplinary projects focused on computational engineering. This hybrid performance computing cluster enables simulations of computational fluid dynamics, nanotube models, flexible body aerodynamics, and paper engineering models of ink transfer and engraving properties. The initial uses of the computational cluster will include basic research in Computer Science, with parallel algorithm development and implementation for projects in high energy physics and medical physics, and furthermore in computational fluid dynamics (CFD), carbon nanotube (CNT) modeling, and composite materials research in Mechanical and Aeronautical Engineering, flexible body aerodynamics in Paper, Chemical Engineering, and Imaging, and novel computational approaches in Chemistry. With a hybrid computing environment supporting distributed memory computations between nodes and shared memory computation within nodes and massive parallel computation on graphics processor cores, this cluster would provide a unique resource.Significant computational capability is required for the process of inter-scale information transfer in multi-scale modeling to yield new fundamental understanding of composite mechanics. For high-resolution CFD, the proposed acquisition of the HPC computer cluster is suited for high-speed, parallel DNS (Direct Numerical Simulations) and LES (Large Eddy Simulations) simulations (which play a key role in the advancement of the understanding of fluid turbulence in a wide range of characteristic scales). The computer cluster is expected to reduce the wall-clock time for computing the mechanical behavior of complex structures containing CNTs at a scale comparable to their production in a laboratory environment. While conventional CFD methods fail to accurately model flexible structures highly interacting with 3D flow, the proposed Lattice Boltzman method provides a powerful computational tool for complicated flexible body aerodynamics. High performance computational chemistry is expected to contribute new understanding of the reaction mechanisms catalyzed by DXR (reductoisomerase) and develop new methods for modeling the nature of chemical bonding by combining valence bond and molecular orbital theories. In computer science, a new model of parallel integration will be developed to support the automatic computation of iterated integrals, enabling new computations of Feynman loop integrals to support the validation of theoretical physics models for the collision of elementary particles observed at colliders. Iterated integration will also be applied in medical physics computations for regulating the dosage of proton beam radiation at varied angles. Broader Impacts: This instrumentation provides the opportunity for training on cutting-edge computing facilities across four departments and two colleges. It allows student participation in the operation and maintenance of the system. The new cluster should enable projects that foster inter-disciplinary research and collaborations. The Feynman integration project is supported by the High Energy Accelerator Research Organization in Tsukuba, Japan. Collaboration for the radiation therapy project is established with staff of the Henry Ford hospital in Detroit. Furthermore, some projects have applications in biomedical engineering (composite materials modeling, orthopedic implants and other medical devices, drug delivery with nanotubes, flow in IV tubes), medical physics (radiation oncology) and biochemistry (development of antibiotics, antimalarial drugs and herbicides), which can underlie cooperation in the framework of bio-engineering and the planned medical school of the university. The research in multiscale modeling for composite materials might have impact on global energy usage through improved fuel economy associated with weight reduction in structural components. It should also contribute to improve the environment through advances in wind turbine models and other renewable energy generating technologies. The results in flexible body aerodynamics should update, advance, and positively impact our understanding of the fundamental mechanisms of migration, rotation, flocculation, and dispersion of flexible and deformable fibers and bio-particles. Hence, the instrumentation can set the stage for educational developments at this mainly undergraduate serving institution. Software, data, and supporting materials of the projects will also be disseminated.