Enhancing Computational Science Opportunities on NSF's Kraken

作为网络基础设施办公室计划的一部分，为美国国家计算科学界提供先进的计算科学资源，田纳西州诺克斯维尔大学国家计算科学研究所（NICS）的Kraken Cray XT 5系统将成为可分配给NSF计算科学和工程研究界的最大内存计算系统。Kraken计算系统是最强大的TeraGrid资源，速度为608 teraflops/s，在8，256个节点中有66，048个核心。 作为招标05-525下的原始收购的一部分，Kraken正在升级到超过99 K核心和超过1 petaflop/s的峰值性能。 通过此次内存升级，将3，840个节点从8 GB增加到16 GB，所有8，256个节点将拥有16 GB内存，总内存为132 TB。这种统一的配置将使研究人员能够有效地利用整个系统用于单个应用，并将增加在Kraken上调度所有应用的灵活性。 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产品组合中最高性能系统上的最大作业的大小增加一倍。此内存升级将允许用户通过以更大规模运行来以更高分辨率运行模拟，通过允许合并额外的物理过程和/或变量来提高模拟的保真度，并且允许受其总存储量限制的应用程序在较少的节点上运行。 许多大规模的计算科学应用受到节点上可用的物理内存量的限制，并且计算研究人员期望随着计算规模的增加而增加他们的内存需求。 增加可用内存的数量将大大增加运行更先进的多尺度和多组件应用程序的灵活性，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学结构形成，使用OMEN进行纳米级电子学研究，使用滞弹性波传播代码（AWP-Olsen）进行地震危险研究，以及使用NWChem和MADNESS进行计算化学。 这种记忆增强的更广泛影响包括通过田纳西州诺克斯维尔大学、莫尔豪斯学院和克拉夫林学院的大学课程和实验室讲习班支持教育和推广。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.