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Adaptive latency-aware parallel resource mapping: task graph scheduling onto heterogeneous network topology 自适应延迟感知并行资源映射:异构网络拓扑任务图调度
L. Shih
Given a graph pair, an acyclic task data-flow graph (DFG) and a processor network topology graph with 2-way communication channels, the latency-adaptive A* parallel resource mapping produces an efficient task execution schedule that can also be used to quantify the quality of a parallel software/hardware match. The network latency adaptive parallel mapping framework, from static task DFG, to parallel processor network topology graph, is aimed at automatically optimizing workflow task scheduling among computation cluster nodes or subnets, including CPU, multicore, VLIW and co-processor accelerators such as GPUs, DSPs, FPGA fabric blocks, etc. The latency-adaptive parallel mapper starts scheduling by assigning the highest priority task a centrally located, capable processor in the network topology, and then conservatively assigns additional nearby, capable network processor cores only as needed to improve computation efficiency with fewest, yet sufficient processors scheduled. For slower communication with high inter/intra-processor latency ratios, the adaptive parallel mapper automatically opts for fewer processor cores, or even schedules just a single sequential processor, over parallel processing. The examples tested on a simulated adaptive mapper, demonstrate that the latency-adaptive parallel resource mapping successfully achieves better cost-efficiency in comparison to fixed task-to-processor mapping, in nearly optimal speedup, using only fewer nearby processors, resulting in only 1 or no processor/switch hop in around 90% of the data transfers. Inversely for faster networks, more processors are scheduled automatically due to lower inter-processor latency. In extreme cases, where offloading next task to another processor may be faster than waiting for a processor to finish the current task (i.e., when inter/intra-processor latency ratio < 1), the latency adaptive mapper seems to extrapolate well on how pipeline processing can outperform parallel processing, offering a surprising bonus in this parallel resource mapping study.
给定一个图对,一个无环任务数据流图(DFG)和一个具有双向通信通道的处理器网络拓扑图,延迟自适应a *并行资源映射产生一个有效的任务执行计划,该计划也可用于量化并行软件/硬件匹配的质量。网络延迟自适应并行映射框架,从静态任务DFG到并行处理器网络拓扑图,旨在自动优化计算集群节点或子网之间的工作流任务调度,包括CPU、多核、VLIW和协处理器加速器(如gpu、dsp、FPGA结构块等)。延迟自适应并行映射器通过将最高优先级的任务分配给网络拓扑中位于中心的、有能力的处理器来开始调度,然后仅在需要时保守地分配附近的、有能力的网络处理器内核,以使用最少但足够的处理器来提高计算效率。对于具有高处理器间/处理器内延迟比的较慢通信,自适应并行映射器会自动选择更少的处理器内核,甚至只调度单个顺序处理器,而不是并行处理。在模拟自适应映射器上测试的示例表明,与固定的任务到处理器映射相比,延迟自适应并行资源映射成功地实现了更好的成本效率,在近乎最佳的加速中,仅使用较少的附近处理器,导致大约90%的数据传输中只有一个或没有处理器/交换机跳。相反,对于更快的网络,由于更低的处理器间延迟,会自动调度更多的处理器。在极端情况下,将下一个任务卸载到另一个处理器可能比等待处理器完成当前任务更快(即,当处理器间/处理器内延迟比< 1时),延迟自适应映射器似乎可以很好地推断管道处理如何优于并行处理,在并行资源映射研究中提供了令人惊讶的奖励。
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引用次数: 1
A neuroscience gateway: software and implementation 神经科学门户:软件和实现
S. Sivagnanam, V. Astakhov, K. Yoshimoto, N. Carnevale, M. Martone, A. Majumdar, A. Bandrowski
In this paper, we describe the neuroscience gateway (NSG), which facilitates access to high performance computing resources for computational neuroscientists. Through a simple web-based portal, the NSG provides a streamlined environment for uploading models, specifying HPC job parameters, querying running job status, receiving job completion notices, and storing and retrieving output data. The NSG architecture transparently distributes user jobs to appropriate HPC resources available through the XSEDE organization.
在本文中,我们描述了神经科学网关(NSG),它为计算神经科学家访问高性能计算资源提供了便利。NSG通过一个简单的web门户,为上传模型、指定HPC作业参数、查询运行作业状态、接收作业完成通知、存储和检索输出数据提供了一个精简的环境。NSG架构通过XSEDE组织透明地将用户作业分配给适当的HPC资源。
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引用次数: 36
Attacking HIV, tuberculosis and histoplasmosis with XSEDE resources 利用XSEDE资源攻击HIV、肺结核和组织胞浆菌病
David Toth, Jimmy Franco, C. Berkes
HIV, tuberculosis and histoplasmosis are infectious diseases that affect millions of people world-wide. We describe our efforts to find cures for these diseases using the technique of virtual screening to identify possible inhibitors for essential proteins in these organisms using one of the XSEDE supercomputers. We have completed the virtual screens and have found promising compounds for each disease. Cell culture experiments have supported the likelihood of a number of the compounds being effective for treating both histoplasmosis and tuberculosis.
艾滋病毒、结核病和组织胞浆菌病是影响全世界数百万人的传染病。我们描述了我们为寻找这些疾病的治疗方法所做的努力,使用虚拟筛选技术,利用XSEDE超级计算机之一识别这些生物体中必要蛋白质的可能抑制剂。我们已经完成了虚拟筛选,并为每种疾病找到了有希望的化合物。细胞培养实验支持了许多化合物对组织胞浆菌病和结核病都有效的可能性。
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引用次数: 3
Opposites attract: computational and quantitative outreach through artistic expressions 对立面相互吸引:通过艺术表达进行计算和定量的拓展
A. Szczepanski, Christal Yost, Norman Magden, Evan Meaney, Carolyn I. Staples
Staff from the University of Tennessee's Joint institute for Computational Sciences, National Institute for Computational Sciences, and Remote Data Analysis and Visualization Center have teamed up with faculty from UT's School of Art to engage with students, the public, and the research community on a number of projects that connect the arts with the science and computing disciplines. These collaborations have led to coursework for students, videos about scientific discovery, and the production of novel, computer-mediated artwork. Both the arts and the sciences have gained from these collaborations.
田纳西大学计算科学联合研究所、国家计算科学研究所和远程数据分析与可视化中心的工作人员与UT艺术学院的教师合作,与学生、公众和研究界合作,开展了一系列将艺术与科学和计算学科联系起来的项目。这些合作导致了学生的课程,关于科学发现的视频,以及新奇的,以电脑为媒介的艺术作品的生产。艺术和科学都从这些合作中获益。
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引用次数: 2
Development of undergraduate programs in computational science: panel 计算科学本科课程的发展:小组讨论
P. Molnár, David M. Toth, R. Vincent-Finley
There is a pressing need for a workforce with the simulation and modeling skills associated with computational science. A number of national studies have substantiated those needs with respect to the future competitiveness of the US in research and development, the innovation of new products, and the competitiveness of our industry [1,2,3].
迫切需要具有与计算科学相关的模拟和建模技能的劳动力。许多国家的研究已经证实了美国在研发、新产品创新和产业竞争力方面的未来竞争力[1,2,3]。
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引用次数: 1
High performance computing workflow for protein functional annotation 蛋白质功能注释的高性能计算工作流
L. Stanberry, Yuan Liu, Bhanu Rekepalli, Paul Giblock, R. Higdon, William Broomall
Functional annotation of newly sequenced genomes is one of the major challenges in modern biology. With modern sequencing technologies, the PSU (Protein Sequence Universe) expands exponentially. Newly sequenced bacterial genomes alone contain over 7.5 million proteins. The rate of data generation has far surpassed that of protein annotation. The volume of protein data makes manual curation infeasible whereas a high compute cost limits the utility of existing automated approaches. In this study, we built an automated workflow to enable large-scale protein annotation into existing orthologous groups using HPC (High Performance Computing) architectures. We developed a low complexity classification algorithm to assign proteins into bacterial COGs (Clusters of Orthologous Groups of proteins). Based on the PSI-BLAST (Position-Specific Iterative Basic Local Alignment Search Tool), the algorithm was validated on simulated and archaeal data to ensure at least 80% specificity and sensitivity. The workflow with highly scalable parallel applications for classification and sequence alignment was developed on XSEDE (Extreme Science and Engineering Discovery Environment) supercomputers. Using the workflow, we have classified one million newly sequenced bacterial proteins. With the rapid expansion of the PSU, the proposed workflow will enable scientists to annotate big genome data.
新测序基因组的功能注释是现代生物学的主要挑战之一。随着现代测序技术的发展,PSU(蛋白质序列宇宙)呈指数级增长。仅新测序的细菌基因组就包含超过750万个蛋白质。数据生成的速度远远超过了蛋白质注释的速度。大量的蛋白质数据使得人工管理不可行,而高计算成本限制了现有自动化方法的实用性。在这项研究中,我们构建了一个自动化的工作流程,使用高性能计算(HPC)架构对现有的同源组进行大规模的蛋白质注释。我们开发了一种低复杂度的分类算法来将蛋白质分配到细菌COGs(同源蛋白质群的簇)中。基于PSI-BLAST (Position-Specific Iterative Basic Local Alignment Search Tool,位置特定迭代基本局部比对搜索工具),在模拟和古细菌数据上验证了该算法,确保了至少80%的特异性和灵敏度。在XSEDE(极端科学与工程发现环境)超级计算机上开发了具有高度可扩展的分类和序列对齐并行应用程序的工作流。利用这个工作流程,我们已经对100万个新测序的细菌蛋白质进行了分类。随着PSU的快速扩展,所提出的工作流程将使科学家能够注释大的基因组数据。
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引用次数: 1
Enabling dark energy survey science analysis with simulations on XSEDE resources 利用XSEDE资源模拟实现暗能量调查科学分析
B. Erickson, Raminderjeet Singh, A. Evrard
Upcoming wide-area sky surveys offer the power to test the source of cosmic acceleration by placing extremely precise constraints on existing cosmological model parameters. These observational surveys will employ multiple tests based on statistical signatures of galaxies and larger-scale structures such as clusters of galaxies. Simulations of large-scale structure provide the means to maximize the power of sky survey tests by characterizing key sources of systematic uncertainties. We describe an XSEDE program to produce multiple synthetic sky surveys of galaxies and large-scale cosmic structure in support of science analysis for the Dark Energy Survey. We explain our Airavata-enabled methods and report extensions to our workflow processing over the last year. We highlight science analysis focused on counts of clusters of galaxies.
即将到来的广域巡天将通过对现有宇宙模型参数施加极其精确的限制,为测试宇宙加速的来源提供能力。这些观测调查将采用基于星系和更大规模结构(如星系团)的统计特征的多种测试。大尺度结构的模拟通过描述系统不确定性的关键来源,提供了使巡天试验的威力最大化的手段。我们描述了一个XSEDE程序来生成多个星系和大尺度宇宙结构的合成天空调查,以支持暗能量调查的科学分析。在过去的一年里,我们解释了airavata支持的方法,并报告了我们工作流程处理的扩展。我们强调科学分析集中在星系团的计数。
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引用次数: 3
Low entropy data mapping for sparse iterative linear solvers 稀疏迭代线性求解的低熵数据映射
M. Esmaily-Moghadam, Y. Bazilevs, A. Marsden
An efficient parallel data structure implementation is presented to modify the permutation on the residual vector to achieve optimized memory layout of partitioned meshes for solving sparse linear systems. This novel algorithm is proposed to sort the data on each processor with respect to a set of rules. This simplifies implementation of parallel iterative solver algorithms and allows an overlap between non-blocking MPI communication and computations in matrix-vector product operations.
提出了一种有效的并行数据结构实现,通过修改残差向量上的排列,实现了求解稀疏线性系统分区网格的优化内存布局。该算法根据一组规则对每个处理器上的数据进行排序。这简化了并行迭代求解算法的实现,并允许非阻塞MPI通信和矩阵向量乘积运算中的计算之间的重叠。
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引用次数: 4
Multiscale characterization of macromolecular dynamics: application to photoacitve yellow protein 大分子动力学的多尺度表征:在光活性黄色蛋白中的应用
M. A. Rohrdanz, Wenwei Zheng, Bradley Lambeth, C. Clementi
Photoactive yellow protein was first discovered in Halorhodospira halophilia, causing the bacterium to flee potentially DNA-damaging light, and serves as a model system for signaling proteins. Upon absorption of a blue photon, PYP's chromophore undergoes a trans-to-cis isomerization that disrupts the hydrogen bond network in the core of the protein, resulting in a large conformational change and transformation into the signaling state. Because of the timescales involved, conventional molecular dynamics simulation of this system is practically impossible. In addition, due to the short signaling state lifetime, experimental determination of the signaling-state structure is also challenging. Here we use a combination of tools we have developed: a coarse-grain model [4], an all-atom reconstruction technique [5], locally scaled diffusion maps [9], and our most recent technique diffusion map-directed molecular dynamics [14], to explore the elusive structure of the signaling state of PYP.
光活性黄色蛋白最早是在嗜盐盐螺旋体中发现的,它能使细菌逃离潜在的dna损伤光,并作为信号蛋白的模型系统。在吸收蓝色光子后,PYP的发色团发生反式到顺式异构化,破坏蛋白质核心的氢键网络,导致大的构象变化并转化为信号状态。由于所涉及的时间尺度,传统的分子动力学模拟实际上是不可能的。此外,由于信号状态寿命短,信号状态结构的实验确定也具有挑战性。在这里,我们使用了我们开发的工具组合:粗颗粒模型[4],全原子重建技术[5],局部缩放扩散图[9],以及我们最新的扩散图定向分子动力学技术[14],以探索PYP信号状态的难以捉摸的结构。
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引用次数: 1
National Center for Genome Analysis support leverages XSEDE to support life science research 国家基因组分析支持中心利用XSEDE支持生命科学研究
Richard D. LeDuc, T. Doak, Le-Shin Wu, Philip D. Blood, C. Ganote, M. Vaughn
The National Center for Genome Analysis Support (NCGAS) is a response to the concern that NSF-funded life scientists were underutilizing the national cyberinfrastructure, because there has been little effort to tailor these resources to the life scientist communities needs. NCGAS is a multi-institutional service center that provides computational resources, specialized systems support to both the end-user and systems administrators, curated sets of applications, and most importantly scientific consultations for domain scientists unfamiliar with next generation DNA sequence data analysis. NCGAS is a partnership between Indiana University Pervasive Technology Institute, Texas Advanced Computing Center, San Diego Supercomputing Center, and the Pittsburgh Supercomputing Center. NCGAS provides hardened bioinformatic applications and user support on all aspects of a user's data analysis, including data management, systems usage, bioinformatics, and biostatistics related issues.
国家基因组分析支持中心(NCGAS)是对美国国家科学基金会资助的生命科学家未充分利用国家网络基础设施的担忧的回应,因为这些资源几乎没有努力定制以满足生命科学家社区的需求。NCGAS是一个多机构服务中心,为最终用户和系统管理员提供计算资源、专门的系统支持、管理应用程序集,最重要的是为不熟悉下一代DNA序列数据分析的领域科学家提供科学咨询。NCGAS是由印第安纳大学普及技术研究所、德克萨斯高级计算中心、圣地亚哥超级计算中心和匹兹堡超级计算中心合作建立的。NCGAS在用户数据分析的各个方面提供强化的生物信息学应用和用户支持,包括数据管理、系统使用、生物信息学和生物统计学相关问题。
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引用次数: 10
期刊
Proceedings of the Conference on Extreme Science and Engineering Discovery Environment: Gateway to Discovery
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