The Reliability Wall for Exascale Supercomputing Xuejun Yang, Member, IEEE, Zhiyuan Wang, Jingling Xue, Senior Member, IEEE, and Yun Zhou

Total Page:16

File Type:pdf, Size:1020Kb

The Reliability Wall for Exascale Supercomputing Xuejun Yang, Member, IEEE, Zhiyuan Wang, Jingling Xue, Senior Member, IEEE, and Yun Zhou . IEEE TRANSACTIONS ON COMPUTERS, VOL. *, NO. *, * * 1 The Reliability Wall for Exascale Supercomputing Xuejun Yang, Member, IEEE, Zhiyuan Wang, Jingling Xue, Senior Member, IEEE, and Yun Zhou Abstract—Reliability is a key challenge to be understood to turn the vision of exascale supercomputing into reality. Inevitably, large-scale supercomputing systems, especially those at the peta/exascale levels, must tolerate failures, by incorporating fault- tolerance mechanisms to improve their reliability and availability. As the benefits of fault-tolerance mechanisms rarely come without associated time and/or capital costs, reliability will limit the scalability of parallel applications. This paper introduces for the first time the concept of “Reliability Wall” to highlight the significance of achieving scalable performance in peta/exascale supercomputing with fault tolerance. We quantify the effects of reliability on scalability, by proposing a reliability speedup, defining quantitatively the reliability wall, giving an existence theorem for the reliability wall, and categorizing a given system according to the time overhead incurred by fault tolerance. We also generalize these results into a general reliability speedup/wall framework by considering not only speedup but also costup. We analyze and extrapolate the existence of the reliability wall using two representative supercomputers, Intrepid and ASCI White, both employing checkpointing for fault tolerance, and have also studied the general reliability wall using Intrepid. These case studies provide insights on how to mitigate reliability-wall effects in system design and through hardware/software optimizations in peta/exascale supercomputing. Index Terms—fault tolerance, exascale, performance metric, reliability speedup, reliability wall, checkpointing. ! 1INTRODUCTION a revolution in computing at a greatly accelerated pace [2]. However, exascale supercomputing itself N these past decades, the performance advances faces a number of major challenges, including technol- of supercomputers have been remarkable as their ogy, architecture, power, reliability, programmability, sizesI are scaled up. Some fastest supercomputers and usability. This research addresses the reliabil- crowned in the TOP500 supercomputing list in the ity challenge when building scalable supercomputing past decade are ASCI White in 2000, an IBM SP systems, particularly those at the peta/exascale levels. (Scalable POWERparallel) cluster system consisting The reliability of a system is referred to as the of 8,192 cores with an Rpeak of 12 TeraFlops, Blue probability that it will function without failure under Gene/L in 2005, an IBM MPP system consisting stated conditions for a specified amount of time [3]. of 131,072 cores with an Rpeak of 367 TeraFlops, MTTF (mean time to failure) is a key reliability metric. It and Tianhe-1A in 2010, currently the world’s fastest is generally accepted in the supercomputing commu- PetaFlop system, a NUDT YH MPP system consisting nity that exascale systems will have more faults than of 186,368 cores with an Rpeak of 4.701 PetaFlops. today’s supercomputers do [4], [5] and thus must han- Therefore, scalable parallel computing has been the dle a continuous stream of faults/errors/failures [6]. common approach to achieving high performance. Thus, fault tolerance will play a more important role Despite these great strides made by supercomput- in the future exascale supercomputing. ing systems, much of scientific computation’s poten- While many fault-tolerance mechanisms are avail- tial remains untapped “because many scientific chal- able to improve the reliability of a system, their bene- lenges are far too enormous and complex for the com- fits rarely come without time and/or capital costs. For putational resources at hand” [1]. Planned exascale example, checkpointing [7], [8] improves system relia- supercomputers (capable of an exaflop, 103 petaflops, bility but incurs the additional time on saving check- or 1018 floating point operations per second) in this points and performing rollback-recovery (as well as decade promise to overcome these challenges by the capital cost associated with the hardware used). According to some projections [9] made based on ex- • X. Yang, Z. Wang and Y. Zhou are with the School of Computer, Na- tional University of Defense Technology, ChangSha, Hunan, 410073, isting technologies, the time spent on saving a global China. checkpoint may reach or even exceed the MTTF of a E-mail: {xjyang, zy vxd}@nudt.edu.cn and system when the system performance sits between the wang [email protected] • J. Xue is with the School of Computer Science and Engineering, petascale and exascale levels. Therefore, reliability will University of New South Wales, Australia. inhibit scalability in peta/exascale supercomputing. E-mail: [email protected] In this research, we analyze and quantify the effects of reliability, which is realized at the extra time and IEEE TRANSACTIONS ON COMPUTERS, VOL. *, NO. *, * * 2 dollar cost induced by fault tolerance, on the scalabil- work on speedup and costup modeling and on check- ity of peta/exascale supercomputing. Our case studies pointing techniques. provide insights on how to mitigate reliability-wall effects when building reliable and scalable parallel 2.1 Speedup and Costup applications and parallel systems at the peta/exascale levels. Speedup has been almost exclusively used for mea- The main contribution are summarized below: suring scalability in parallel computing, such as Am- dahl’s speedup, Gustafson’s speedup or memory- • We introduce for the first time the concept of bounded speedup [11], [12], [13], [14]. These models “Reliability Wall”, thereby highlighting the sig- are concerned only with the computing capability of nificance of achieving scalable performance in a system. peta/exascale supercomputing with fault toler- Amdahl proposed a speedup model for a fixed-size ance. problem [11]: • For a fault-tolerant system, we present a relia- bility speedup model, define quantitatively the P SP, = (1) reliability wall, give an existence theorem of the Amdahl 1+f(P − 1) reliability wall, and categorize it according to where P is the number of processors and f is the serial the time overhead induced by fault tolerance part of the program. Interestingly, Amdahl’s speedup (Section 3). argues against the usefulness of large-scale parallel • We generalize our results to obtain a general relia- computing systems. bility speedup model and to quantify the general To overcome the shortcomings of Amdahl’s reliability wall for a system when the dollar cost speedup model, Gustafson [12] presented a scaled induced by the fault-tolerance mechanism used is speedup for a fixed-time problem, which scales up the also taken into account, by considering simulta- workload with the increasing number of processors in neously both speedup and costup [10] (Section 4). such a way as to preserve the execution time: • We conduct a series of case studies using two − real-world supercomputers, Intrepid and ASCI SP,Gustafson = f + P (1 f) (2) White, both employing checkpointing, the pre- dominant technique for fault tolerance used in Later, Wood and Hill considered a costup metric practice (Sections 5.1 – 5.3). Intrepid is an IBM [10]: CP Blue Gene/P MPP system while ASCI White C = (3) is an IBM SP cluster system, with both being C1 representatives of the majority of the TOP500 where CP is the dollar cost of a P -processor parallel list. As exascale systems do not exist yet, we system and C1 is the dollar cost of a single-processor use these two supercomputing systems to verify, system. They argued that parallel computing is cost- analyze and extrapolate the existence of the (gen- effective whenever speedup exceeds costup. eral) reliability wall for a number of system con- In this work, we have developed our reliability figurations, depending on whether checkpoint- wall framework based on these existing speedup and ing is full-memory or incremental-memory and costup models. whether I/O is centralized or distributed, as the systems are scaled up in size. Furthermore, we 2.2 Fault-Tolerant Techniques show that the checkpoint interval optimization does not affect the existence of the (general) A plethora of fault-tolerance techniques have been reliability wall. proposed to improve the reliability of parallel com- • We describe briefly how to apply our reliability- puting systems. We consider software solutions first wall results to mitigate reliability-wall effects in and then hardware solutions. system design (e.g., on developing fault tolerance Of many software techniques developed for fault mechanisms and I/O architectures) and through tolerance, checkpointing has been the most popular hardware/software optimizations in supercom- in large-scale parallel computing. Checkpointing can puting, particularly peta/exascale supercomput- occur at the operating system level or the application ing (Section 5.4). level. In the first approach, system-level checkpoint- ing [15], [16] only requires the user to specify a checkpoint interval, with no additional programmer ELATED ORK 2R W effort. On the other hand, application-level check- Supercomputing systems have mainly relied on pointing [17], [18], [19] requires the user to decide checkpointing for fault tolerance. As this paper rep- the placement and contents of the checkpointing. This resents the first work on quantifying the Reliability second approach requires more programmer effort Wall for supercomputing systems based on
Recommended publications
  • LLNL Computation Directorate Annual Report (2014)
    PRODUCTION TEAM LLNL Associate Director for Computation Dona L. Crawford Deputy Associate Directors James Brase, Trish Damkroger, John Grosh, and Michel McCoy Scientific Editors John Westlund and Ming Jiang Art Director Amy Henke Production Editor Deanna Willis Writers Andrea Baron, Rose Hansen, Caryn Meissner, Linda Null, Michelle Rubin, and Deanna Willis Proofreader Rose Hansen Photographer Lee Baker LLNL-TR-668095 3D Designer Prepared by LLNL under Contract DE-AC52-07NA27344. Ryan Chen This document was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor Lawrence Livermore National Security, LLC, nor any of their employees makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, Print Production manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States government or Lawrence Livermore National Security, LLC. The views and opinions of authors expressed herein do not necessarily state or reflect those of the Charlie Arteago, Jr., and Monarch Print Copy and Design Solutions United States government or Lawrence Livermore National Security, LLC, and shall not be used for advertising or product endorsement purposes. CONTENTS Message from the Associate Director . 2 An Award-Winning Organization . 4 CORAL Contract Awarded and Nonrecurring Engineering Begins . 6 Preparing Codes for a Technology Transition . 8 Flux: A Framework for Resource Management .
    [Show full text]
  • Biomolecular Simulation Data Management In
    BIOMOLECULAR SIMULATION DATA MANAGEMENT IN HETEROGENEOUS ENVIRONMENTS Julien Charles Victor Thibault A dissertation submitted to the faculty of The University of Utah in partial fulfillment of the requirements for the degree of Doctor of Philosophy Department of Biomedical Informatics The University of Utah December 2014 Copyright © Julien Charles Victor Thibault 2014 All Rights Reserved The University of Utah Graduate School STATEMENT OF DISSERTATION APPROVAL The dissertation of Julien Charles Victor Thibault has been approved by the following supervisory committee members: Julio Cesar Facelli , Chair 4/2/2014___ Date Approved Thomas E. Cheatham , Member 3/31/2014___ Date Approved Karen Eilbeck , Member 4/3/2014___ Date Approved Lewis J. Frey _ , Member 4/2/2014___ Date Approved Scott P. Narus , Member 4/4/2014___ Date Approved And by Wendy W. Chapman , Chair of the Department of Biomedical Informatics and by David B. Kieda, Dean of The Graduate School. ABSTRACT Over 40 years ago, the first computer simulation of a protein was reported: the atomic motions of a 58 amino acid protein were simulated for few picoseconds. With today’s supercomputers, simulations of large biomolecular systems with hundreds of thousands of atoms can reach biologically significant timescales. Through dynamics information biomolecular simulations can provide new insights into molecular structure and function to support the development of new drugs or therapies. While the recent advances in high-performance computing hardware and computational methods have enabled scientists to run longer simulations, they also created new challenges for data management. Investigators need to use local and national resources to run these simulations and store their output, which can reach terabytes of data on disk.
    [Show full text]
  • Measuring Power Consumption on IBM Blue Gene/P
    View metadata, citation and similar papers at core.ac.uk brought to you by CORE provided by Springer - Publisher Connector Comput Sci Res Dev DOI 10.1007/s00450-011-0192-y SPECIAL ISSUE PAPER Measuring power consumption on IBM Blue Gene/P Michael Hennecke · Wolfgang Frings · Willi Homberg · Anke Zitz · Michael Knobloch · Hans Böttiger © The Author(s) 2011. This article is published with open access at Springerlink.com Abstract Energy efficiency is a key design principle of the Top10 supercomputers on the November 2010 Top500 list IBM Blue Gene series of supercomputers, and Blue Gene [1] alone (which coincidentally are also the 10 systems with systems have consistently gained top GFlops/Watt rankings an Rpeak of at least one PFlops) are consuming a total power on the Green500 list. The Blue Gene hardware and man- of 33.4 MW [2]. These levels of power consumption are al- agement software provide built-in features to monitor power ready a concern for today’s Petascale supercomputers (with consumption at all levels of the machine’s power distribu- operational expenses becoming comparable to the capital tion network. This paper presents the Blue Gene/P power expenses for procuring the machine), and addressing the measurement infrastructure and discusses the operational energy challenge clearly is one of the key issues when ap- aspects of using this infrastructure on Petascale machines. proaching Exascale. We also describe the integration of Blue Gene power moni- While the Flops/Watt metric is useful, its emphasis on toring capabilities into system-level tools like LLview, and LINPACK performance and thus computational load ne- highlight some results of analyzing the production workload glects the fact that the energy costs of memory references at Research Center Jülich (FZJ).
    [Show full text]
  • Blue Gene®/Q Overview and Update
    Blue Gene®/Q Overview and Update November 2011 Agenda Hardware Architecture George Chiu Packaging & Cooling Paul Coteus Software Architecture Robert Wisniewski Applications & Configurations Jim Sexton IBM System Technology Group Blue Gene/Q 32 Node Board Industrial Design BQC DD2.0 4-rack system 5D torus 3 © 2011 IBM Corporation IBM System Technology Group Top 10 reasons that you need Blue Gene/Q 1. Ultra-scalability for breakthrough science – System can scale to 256 racks and beyond (>262,144 nodes) – Cluster: typically a few racks (512-1024 nodes) or less. 2. Highest capability machine in the world (20-100PF+ peak) 3. Superior reliability: Run an application across the whole machine, low maintenance 4. Highest power efficiency, smallest footprint, lowest TCO (Total Cost of Ownership) 5. Low latency, high bandwidth inter-processor communication system 6. Low latency, high bandwidth memory system 7. Open source and standards-based programming environment – Red Hat Linux distribution on service, front end, and I/O nodes – Lightweight Compute Node Kernel (CNK) on compute nodes ensures scaling with no OS jitter, enables reproducible runtime results – Automatic SIMD (Single-Instruction Multiple-Data) FPU exploitation enabled by IBM XL (Fortran, C, C++) compilers – PAMI (Parallel Active Messaging Interface) runtime layer. Runs across IBM HPC platforms 8. Software architecture extends application reach – Generalized communication runtime layer allows flexibility of programming model – Familiar Linux execution environment with support for most
    [Show full text]
  • TMA4280—Introduction to Supercomputing
    Supercomputing TMA4280—Introduction to Supercomputing NTNU, IMF January 12. 2018 1 Outline Context: Challenges in Computational Science and Engineering Examples: Simulation of turbulent flows and other applications Goal and means: parallel performance improvement Overview of supercomputing systems Conclusion 2 Computational Science and Engineering (CSE) What is the motivation for Supercomputing? Solve complex problems fast and accurately: — efforts in modelling and simulation push sciences and engineering applications forward, — computational requirements drive the development of new hardware and software. 3 Computational Science and Engineering (CSE) Development of computational methods for scientific research and innovation in engineering and technology. Covers the entire spectrum of natural sciences, mathematics, informatics: — Scientific model (Physics, Biology, Medical, . ) — Mathematical model — Numerical model — Implementation — Visualization, Post-processing — Validation ! Feedback: virtuous circle Allows for larger and more realistic problems to be simulated, new theories to be experimented numerically. 4 Outcome in Industrial Applications Figure: 2004: “The Falcon 7X becomes the first aircraft in industry history to be entirely developed in a virtual environment, from design to manufacturing to maintenance.” Dassault Systèmes 5 Evolution of computational power Figure: Moore’s Law: exponential increase of number of transistors per chip, 1-year rate (1965), 2-year rate (1975). WikiMedia, CC-BY-SA-3.0 6 Evolution of computational power
    [Show full text]
  • Introduction to the Practical Aspects of Programming for IBM Blue Gene/P
    Introduction to the Practical Aspects of Programming for IBM Blue Gene/P Alexander Pozdneev Research Software Engineer, IBM June 22, 2015 — International Summer Supercomputing Academy IBM Science and Technology Center Established in 2006 • Research projects I HPC simulations I Security I Oil and gas applications • ESSL math library for IBM POWER • IBM z Systems mainframes I Firmware I Linux on z Systems I Software • IBM Rational software • Smarter Commerce for Retail • Smarter Cities 2 c 2015 IBM Corporation Outline 1 Blue Gene architecture in the HPC world 2 Blue Gene/P architecture 3 Conclusion 4 References 3 c 2015 IBM Corporation Outline 1 Blue Gene architecture in the HPC world Brief history of Blue Gene architecture Blue Gene in TOP500 Blue Gene in Graph500 Scientific applications Gordon Bell awards Blue Gene installation sites 2 Blue Gene/P architecture 3 Conclusion 4 References 4 c 2015 IBM Corporation Brief history of Blue Gene architecture • 1999 US$100M research initiative, novel massively parallel architecture, protein folding • 2003, Nov Blue Gene/L first prototype TOP500, #73 • 2004, Nov 16 Blue Gene/L racks at LLNL TOP500, #1 • 2007 Second generation Blue Gene/P • 2009 National Medal of Technology and Innovation • 2012 Third generation Blue Gene/Q • Features: I Low frequency, low power consumption I Fast interconnect balanced with CPU I Light-weight OS 5 c 2015 IBM Corporation Blue Gene in TOP500 Date # System Model Nodes Cores Jun’14 / Nov’14 3 Sequoia Q 96k 1.5M Jun’13 / Nov’13 3 Sequoia Q 96k 1.5M Nov’12 2 Sequoia
    [Show full text]
  • The Blue Gene/Q Compute Chip
    The Blue Gene/Q Compute Chip Ruud Haring / IBM BlueGene Team © 2011 IBM Corporation Acknowledgements The IBM Blue Gene/Q development teams are located in – Yorktown Heights NY, – Rochester MN, – Hopewell Jct NY, – Burlington VT, – Austin TX, – Bromont QC, – Toronto ON, – San Jose CA, – Boeblingen (FRG), – Haifa (Israel), –Hursley (UK). Columbia University . University of Edinburgh . The Blue Gene/Q project has been supported and partially funded by Argonne National Laboratory and the Lawrence Livermore National Laboratory on behalf of the United States Department of Energy, under Lawrence Livermore National Laboratory Subcontract No. B554331 2 03 Sep 2012 © 2012 IBM Corporation Blue Gene/Q . Blue Gene/Q is the third generation of IBM’s Blue Gene family of supercomputers – Blue Gene/L was announced in 2004 – Blue Gene/P was announced in 2007 . Blue Gene/Q – was announced in 2011 – is currently the fastest supercomputer in the world • June 2012 Top500: #1,3,7,8, … 15 machines in top100 (+ 101-103) – is currently the most power efficient supercomputer architecture in the world • June 2012 Green500: top 20 places – also shines at data-intensive computing • June 2012 Graph500: top 2 places -- by a 7x margin – is relatively easy to program -- for a massively parallel computer – and its FLOPS are actually usable •this is not a GPGPU design … – incorporates innovations that enhance multi-core / multi-threaded computing • in-memory atomic operations •1st commercial processor to support hardware transactional memory / speculative execution •… – is just a cool chip (and system) design • pushing state-of-the-art ASIC design where it counts • innovative power and cooling 3 03 Sep 2012 © 2012 IBM Corporation Blue Gene system objectives .
    [Show full text]
  • R00456--FM Getting up to Speed
    GETTING UP TO SPEED THE FUTURE OF SUPERCOMPUTING Susan L. Graham, Marc Snir, and Cynthia A. Patterson, Editors Committee on the Future of Supercomputing Computer Science and Telecommunications Board Division on Engineering and Physical Sciences THE NATIONAL ACADEMIES PRESS Washington, D.C. www.nap.edu THE NATIONAL ACADEMIES PRESS 500 Fifth Street, N.W. Washington, DC 20001 NOTICE: The project that is the subject of this report was approved by the Gov- erning Board of the National Research Council, whose members are drawn from the councils of the National Academy of Sciences, the National Academy of Engi- neering, and the Institute of Medicine. The members of the committee responsible for the report were chosen for their special competences and with regard for ap- propriate balance. Support for this project was provided by the Department of Energy under Spon- sor Award No. DE-AT01-03NA00106. Any opinions, findings, conclusions, or recommendations expressed in this publication are those of the authors and do not necessarily reflect the views of the organizations that provided support for the project. International Standard Book Number 0-309-09502-6 (Book) International Standard Book Number 0-309-54679-6 (PDF) Library of Congress Catalog Card Number 2004118086 Cover designed by Jennifer Bishop. Cover images (clockwise from top right, front to back) 1. Exploding star. Scientific Discovery through Advanced Computing (SciDAC) Center for Supernova Research, U.S. Department of Energy, Office of Science. 2. Hurricane Frances, September 5, 2004, taken by GOES-12 satellite, 1 km visible imagery. U.S. National Oceanographic and Atmospheric Administration. 3. Large-eddy simulation of a Rayleigh-Taylor instability run on the Lawrence Livermore National Laboratory MCR Linux cluster in July 2003.
    [Show full text]
  • IBM Research Report Designing a Highly-Scalable Operating System
    RC24037 (W0608-087) August 28, 2006 Computer Science IBM Research Report Designing a Highly-Scalable Operating System: The Blue Gene/L Story José Moreira1, Michael Brutman2, José Castaños1, Thomas Engelsiepen3, Mark Giampapa1, Tom Gooding2, Roger Haskin3, Todd Inglett2, Derek Lieber1, Pat McCarthy2, Mike Mundy2, Jeff Parker2, Brian Wallenfelt4 1IBM Research Division Thomas J. Watson Research Center P.O. Box 218 Yorktown Heights, NY 10598 2IBM Systems and Technology Group Rochester, MN 55901 3IBM Research Division Almaden Research Center 650 Harry Road San Jose, CA 95120-6099 4GeoDigm Corporation Chanhassen, MN 55317 Research Division Almaden - Austin - Beijing - Haifa - India - T. J. Watson - Tokyo - Zurich LIMITED DISTRIBUTION NOTICE: This report has been submitted for publication outside of IBM and will probably be copyrighted if accepted for publication. It has been issued as a Research Report for early dissemination of its contents. In view of the transfer of copyright to the outside publisher, its distribution outside of IBM prior to publication should be limited to peer communications and specific requests. After outside publication, requests should be filled only by reprints or legally obtained copies of the article (e.g. , payment of royalties). Copies may be requested from IBM T. J. Watson Research Center , P. O. Box 218, Yorktown Heights, NY 10598 USA (email: [email protected]). Some reports are available on the internet at http://domino.watson.ibm.com/library/CyberDig.nsf/home . Designing a Highly-Scalable Operating System: The Blue Gene/L Story José Moreira*, Michael Brutman**, José Castaños*, Thomas Engelsiepen***, Mark Giampapa*, Tom Gooding**, Roger Haskin***, Todd Inglett**, Derek Lieber*, Pat McCarthy**, Mike Mundy**, Jeff Parker**, Brian Wallenfelt**** *{jmoreira,castanos,giampapa,lieber}@us.ibm.com ***{engelspn,roger}@almaden.ibm.com IBM Thomas J.
    [Show full text]
  • CFD) Applications on HPC Systems
    Performance Portability Strategies for Computational Fluid Dynamics (CFD) Applications on HPC Systems A DISSERTATION SUBMITTED TO THE FACULTY OF THE GRADUATE SCHOOL OF THE UNIVERSITY OF MINNESOTA BY Pei-Hung Lin IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE OF Doctor of Philosophy Professor Pen-Chung Yew, Advisor Professor Paul R. Woodward, Co-Advisor June, 2013 c Pei-Hung Lin 2013 ALL RIGHTS RESERVED Acknowledgements First and foremost, I would like to thank my advisors, professor Paul R. Woodward and professor Pen-Chung Yew for their guidance in my doctoral program. Professor Woodward continuously inspired and encouraged me to pursue my research career. Professor Yew with his solid background in architecture and compiler guided me and taught me in academic research. They selflessly advised me conducting researches and shared their experiences in research, in work, and also in their lives. I also would like to thank my thesis committee members { professor Antonia Zhai and professor Eric Van Wyk for their insight and efforts in reviewing my dissertation. Furthermore, I would like to thank my colleagues and mentors in my graduate study. Dr. Dan Quinlan, and Dr. Chunhua Liao provided me the internship opportunities to work at Lawrence Livermore National Laboratory and will continue to support me in my post-doctoral career. Dr. Jagan Jayaraj (now at Sandia National Laboratory) and Michael Knox were my long-term colleagues in both study and work and we exchanged lots ideas in achieving our research goal. Dr. Ben Bergen and Dr. William Dai at Los Alamos National Laboratory provided me strong support and great assistant during my internship at LANL.
    [Show full text]
  • 2011 INCITE Awards Type: Renewal Title
    Type: Renewal Title: ―Ab Initio Dynamical Simulations for the Prediction of Bulk Properties‖ Principal Investigator: Theresa Windus, Iowa State University Co-Investigators: Brett Bode, Iowa State University Graham Fletcher, Argonne National Laboratory Mark Gordon, Iowa State University Monica Lamm, Iowa State University Michael Schmidt, Iowa State University Scientific Discipline: Chemistry: Physical INCITE Allocation: 10,000,000 processor hours Site: Argonne National Laboratory Machine (Allocation): IBM Blue Gene/P (10,000,000 processor hours) Research Summary: This project uses high-quality electronic structure theory, statistical mechanical methods, and massively parallel computers to address the prediction of bulk properties of water systems that require high fidelity. These molecular-scale problems are of critical importance to national priority scientific issues such as global warming, the environment, and alternative fuels. Many critical problems in the chemical sciences are so computationally demanding that the only perceived option for addressing them is to employ low-level methods whose reliability is suspect. The electronic structure community already has well-established protocols for assessing the reliability of methods applied to small and medium systems, but this project will address extended systems whose sizes require the use of massive computational resources. Driving the need for petascale computing in this community are a vast array of problems, ranging from simulations of liquids with unquestionable accuracy to studies of reaction mechanisms in the condensed phase to ground and excited state studies of polymers, biomolecules, and other extended systems. This work is focusing on understanding the molecular level dynamics of water, the formation of aerosols important in cloud formation, and the interactions of dendrimers with ligands of environmental importance.
    [Show full text]
  • High Performance Computing (HPC)
    Vol. 20 | No. 2 | 2013 Globe at a Glance | Pointers | Spinouts Editor’s column Managing Editor “End of the road for Roadrunner” Los Alamos important. According to the developers of the National Laboratory, March 29, 2013.a Graph500 benchmarks, these data-intensive applications are “ill-suited for platforms designed for Five years after becoming the fastest 3D physics simulations,” the very purpose for which supercomputer in the world, Roadrunner was Roadrunner was designed. New supercomputer decommissioned by the Los Alamos National Lab architectures and software systems must be on March 31, 2013. It was the rst supercomputer designed to support such applications. to reach the petaop barrier—one million billion calculations per second. In addition, Roadrunner’s These questions of power eciency and unique design combined two dierent kinds changing computational models are at the core of processors, making it the rst “hybrid” of moving supercomputers toward exascale supercomputer. And it still held the number 22 spot computing, which industry experts estimate will on the TOP500 list when it was turned o. occur sometime between 2020 and 2030. They are also the questions that are addressed in this issue of Essentially, Roadrunner became too power The Next Wave (TNW). inecient for Los Alamos to keep running. As of November 2012, Roadrunner required 2,345 Look for articles on emerging technologies in kilowatts to hit 1.042 petaops or 444 megaops supercomputing centers and the development per watt. In contrast, Oak Ridge National of new supercomputer architectures, as well as a Laboratory’s Titan, which was number one on the brief introduction to quantum computing.
    [Show full text]