Realistic Simulations of Photoactive Systems on HPC Clusters with Many-Core Processors
具有众核处理器的 HPC 集群上光敏系统的真实仿真
基本信息
- 批准号:263051053
- 负责人:
- 金额:--
- 依托单位:
- 依托单位国家:德国
- 项目类别:Research Grants
- 财政年份:2014
- 资助国家:德国
- 起止时间:2013-12-31 至 2017-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
This interdisciplinary project aims to tackle challenges in the understanding of atomistic mechanisms of energy conversion in photoactive molecular systems through accurate but computationally demanding simulations on next generation processor platforms. Recent experiments on photosynthetic complexes suggest a partly coherent mechanism supporting unidirectional energy-transfer from the antenna to the reaction center in larger chlorophyll networks. To elucidate the underlying physical mechanism and to possibly apply it to the design of efficient devices such as organic solar cells, requires accurate simulations based on atomistic first-principle calculations.While the simulation of time-resolved spectra for one of the most primitive photosynthetic complexes found in sulfur bacteria can be performed on single graphics processors with the "Hierarchical Equations Of Motion" (HEOM),larger photoactive molecular systems require high-performance clusters with many-core processors. This demands for new strategies for optimizing and scaling the application to answer fundamental questions about the time-scale and chosen pathway of the excitons. Because of the limited potential of further improving the single-core performance, massively parallel many-core architectures are increasingly becoming the work-horse of high-performance compute clusters. From the computer science perspective, the modular HEOM code is a perfect candidate for studying generally applicable approaches to exploit the inherent parallelism of current and forthcoming many-core systems. The project will identify generic optimization strategies across heterogeneous platforms, and will contribute communication-avoiding design principles for shared and distributed memory layouts using graph theoretical methods.
这个跨学科的项目旨在通过在下一代处理器平台上进行精确但计算要求苛刻的模拟来解决光敏分子系统中能量转换原子机制的理解方面的挑战。最近的光合复合物的实验表明,在较大的叶绿素网络中,支持从天线到反应中心的单向能量传递的部分相干机制。为了阐明潜在的物理机制并将其应用于有机太阳能电池等高效器件的设计,需要基于原子第一原理计算的精确模拟。虽然硫细菌中发现的最原始光合复合物之一的时间分辨光谱的模拟可以在单个图形处理器上使用“分层运动方程”(HEOM)进行,但它可以在任何情况下都可以在任何图形处理器上进行。较大的光敏分子系统需要具有多核处理器的高性能集群。这就需要新的策略来优化和扩展应用程序,以回答有关激子的时间尺度和所选路径的基本问题。由于进一步提高单核性能的潜力有限,大规模并行众核架构正日益成为高性能计算集群的主力。从计算机科学的角度来看,模块化HEOM代码是研究利用当前和即将到来的众核系统的固有并行性的普遍适用方法的理想候选者。该项目将确定跨异构平台的通用优化策略,并将使用图论方法为共享和分布式内存布局提供避免通信的设计原则。
项目成果
期刊论文数量(5)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
KART - A Runtime Compilation Library for Improving HPC Application Performance
- DOI:10.1007/978-3-319-67630-2_29
- 发表时间:2017-06
- 期刊:
- 影响因子:0
- 作者:M. Noack;Florian Wende;Georg Zitzlsberger;Michael Klemm;T. Steinke
- 通讯作者:M. Noack;Florian Wende;Georg Zitzlsberger;Michael Klemm;T. Steinke
DM-HEOM: A Portable and Scalable Solver-Framework for the Hierarchical Equations of Motion
DM-HEOM:用于分层运动方程的便携式且可扩展的求解器框架
- DOI:10.1109/ipdpsw.2018.00149
- 发表时间:2018
- 期刊:
- 影响因子:0
- 作者:Matthias Noack;Alexander Reinefeld;Tobias Kramer;Thomas Steinke
- 通讯作者:Thomas Steinke
OpenCL in Scientific High Performance Computing: The Good, the Bad, and the Ugly
OpenCL 在科学高性能计算中的应用:好的、坏的和丑陋的
- DOI:10.1145/3078155.3078170
- 发表时间:2017
- 期刊:
- 影响因子:0
- 作者:Matthias Noack
- 通讯作者:Matthias Noack
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Professor Dr. Tobias Kramer其他文献
Professor Dr. Tobias Kramer的其他文献
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{{ truncateString('Professor Dr. Tobias Kramer', 18)}}的其他基金
Optimaler Transport in wechselwirkenden Vielteilchensystemen
交互多体系统中的最佳传输
- 批准号:
229920972 - 财政年份:2013
- 资助金额:
-- - 项目类别:
Research Grants
Optimaler Transport in wechselwirkenden Vielteilchensystemen
交互多体系统中的最佳传输
- 批准号:
229408117 - 财政年份:2013
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Heisenberg Fellowships
Source approach to quantum systems in atomic and mesoscopic physics
原子和介观物理中量子系统的源方法
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51258247 - 财政年份:2007
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Independent Junior Research Groups
Quantensysteme und Materiewellen in äußeren Feldern
量子系统和外场物质波
- 批准号:
5437874 - 财政年份:2004
- 资助金额:
-- - 项目类别:
Emmy Noether International Fellowships
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Galaxy Analytical Modeling
Evolution (GAME) and cosmological
hydrodynamic simulations.
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