Enhancing Computational Science Opportunities on NSF's Kraken

作为网络基础设施办公室向美国国家计算科学社区提供先进计算科学资源的一部分，位于田纳西大学诺克斯维尔分校的国家计算科学研究所（NICS）的Kraken Cray XT5系统将成为可分配给美国国家科学基金会计算科学和工程研究社区的最大内存计算系统。Kraken计算系统是最强大的TeraGrid资源，每秒608万亿次浮点运算，8256个节点，66,048个内核。作为招标05-525中原始收购的一部分，Kraken正在升级到超过99K核和超过1千万亿次/秒的峰值性能。通过这次内存升级，3840个节点从8gb增加到16gb，所有8256个节点将拥有16gb内存，总计132tb内存。这种统一的配置将允许研究人员有效地利用单个应用程序的整个系统，并将增加调度Kraken上所有应用程序的灵活性。对于需要16 GB/节点的最具可扩展性的应用程序，额外的内存将有效地使NSF产品组合中性能最高的系统上最大作业的大小增加一倍。这次内存升级将允许用户在更大的规模上以更高的分辨率运行模拟，通过允许合并额外的物理进程和/或变量来增加模拟的保真度，并允许受内存总量限制的应用程序在更少的节点上运行。许多大规模的计算科学应用受到节点上可用物理内存数量的限制，计算研究人员希望随着计算规模的增加而增加对内存的需求。增加可用内存的数量将大大提高运行更先进的多尺度和多组件应用的灵活性，包括使用CHIMERA进行多维超新星模拟、使用ENZO进行天体物理和宇宙结构形成、使用OMEN进行纳米级电子学、使用非弹性波传播代码（AWP-Olsen）进行地震危害研究以及使用NWChem和MADNESS进行计算化学等应用。这种记忆增强的更广泛影响包括通过田纳西大学诺克斯维尔分校、莫尔豪斯学院和克拉夫林学院的大学课程和实验室研讨会支持教育和推广。升级后的系统将提供一个最先进的平台，让学生获得多核、大规模并行计算技术的经验。

As part of the Office of Cyberinfrastructure program to provide advanced computational science resources to the U.S. national computational science community, the Kraken Cray XT5 system at the National Institute for Computational Sciences (NICS) at the University of Tennessee-Knoxville will become the largest memory computational system available for allocation to the NSF computational science and engineering research community. The Kraken computational system is the most powerful TeraGrid resource at 608 teraflops/s with 66,048 cores in 8,256 nodes. As part of the original acquisition under solicitation 05-525, Kraken is being upgraded to over 99K cores and over 1 petaflop/s of peak performance. With this memory upgrade, which increases 3,840 nodes from 8 GB to 16 GB, all 8,256 nodes will have 16 GB of memory for an aggregate of 132 TB of memory. This uniform configuration will allow researchers to efficiently utilize the entire system for a single application and will add flexibility in scheduling all applications on Kraken. For the most scalable applications that require 16 GB/node, the additional memory will effectively double the size of the largest jobs on the highest performance system in the NSF portfolio.This memory upgrade will allow users to run simulations at higher resolution by running at larger scale, increase the fidelity of their simulations by allowing for the incorporation of additional physical processes and/or variables, and allow applications that are limited by their total amount of memory to run on fewer nodes. Many large scale computational science applications are limited by the amount of physical memory available on a node and computational researchers expect to increase their memory requirements as the scale of the computations increase. Increasing the amount of available memory will greatly increase the flexibility in running more advanced multi-scale and multi-component applications, including applications such as multidimensional supernova simulations using CHIMERA, astrophysical and cosmological structure formation with ENZO, nanoscale electronics with OMEN, seismic hazard research with the Anelastic Wave Propagation code (AWP-Olsen), and computational chemistry with NWChem and MADNESS. Broader impacts of this memory enhancement include support for education and outreach via university classes and laboratory workshops at the University of Tennessee-Knoxville, and at Morehouse College and Claflin College. The upgraded system will provide a state-of-the-art platform allowing students to gain experience with multi-core, massively parallel computational techniques.