XSEDE QUARTERLY REPORT Contents 1 Overview
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XSEDE eXtreme Science and Engineering Discovery Environment 2011 Q3: July 1, 2011, through September 30, 2011 XSEDE Senior Management Team John Towns (NCSA) PI and Project Director Jay Boisseau (TACC) Co-PI and Users Services Director Patricia Kovatch (UT-NICS) Co-PI and Operations Director Ralph Roskies (PSC) Co-PI and Advanced User Support-Projects Director Nancy Wilkins-Diehr (SDSC) Co-PI and Advanced User Support-Communities Director Scott Lathrop (Shodor) Education and Outreach Director Kathlyn Boudwin (ORNL/NICS) Manager of Project Management Janet Brown (PSC) Manager of Systems and Software Engineering Kurt Wallnau (SEI) Manager of Software Development and Integration TBD Chair of the User Advisory Committee Carol Song (PU) Chair of the XD Service Providers Forum Service Provider Principal Investigators Sean Ahern University of Tennessee/NICS Jay Boisseau Texas Advanced Computing Center (TACC) Geoffrey Fox Indiana University Patricia Kovatch University of Tennessee (UT-NICS) Michael Levine Pittsburgh Supercomputing Center (PSC) Honggao Liu Louisiana Optical Network Initiative/Louisiana State University (LONI/LSU) Rich Loft National Center for Atmospheric Research (NCAR) Richard Moore San Diego Supercomputer Center (SDSC) Carol Song Purdue University (PU) Craig Stewart Indiana University (IU) John Towns National Center for Supercomputing Applications (NCSA) Jeffery Vetter Georgia Tech i XSEDE QUARTERLY REPORT Contents 1 Overview ........................................................................................................................... 7 1.1 Introduction .................................................................................................................... 7 1.2 Project Context ............................................................................................................... 7 1.3 Project Highlights .......................................................................................................... 9 2 Science and Engineering Highlights ............................................................................. 11 2.1 Astrophysics: Cold Gas Flows and the First Quasars (Tiziana Di Matteo & Rupert Croft, Carnegie Mellon University) .......................................................................................... 11 2.2 Atmospheric Sciences: Whatever the Weather (Ming Xue, University of Oklahoma) 11 2.3 Atmospheric Sciences: Ice, Ice, Baby (Cecilia Bitz, University of Washington) ........ 12 2.4 Chemistry: Recoupled Pair Bonding and Its Impact on Molecular States, Structure, Energetics, and Reactivity (Thom Dunning, University of Illinois at Urbana-Champaign) ..... 13 2.5 Computational Chemistry: Mechanism of 150-cavity Formation in Influenza Neuraminidase (Rommie Amaro, University of California Irvine) .......................................... 14 2.6 Digital Humanities: Petascale Humanities: Supercomputing Global News Media (Kalev Leetaru, University of Illinois at Urbana-Champaign).................................................. 15 2.7 Genomics: Whole Genome Sequencing of the Little Skate, Leucoraja erinacea (James Vincent, University of Vermont, Northeast Cyberinfrastructure Consortium) ......................... 15 2.8 Geophysics: Role of Electron Physics in Development of Turbulent Magnetic Reconnection in Collisionless Plasmas (Homa Karimabadi, University of California San Diego) 16 2.9 Inorganic Chemistry: Structure of a γ-Modified Peptide Nucleic Acid Duplex (Catalina Achim, Carnegie Mellon University) ........................................................................................ 17 2.10 Molecular Biosciences: Why Carbon Nanotubes Spell Trouble for Cells (Robert Hurt, Brown University) ..................................................................................................................... 17 2.11 Physical Chemistry: Modeling of Structural and Electronic Properties of Metamaterials (Petr Kral, University of Illinois at Chicago) ............................................................................ 18 2.12 Stellar Astronomy and Astrophysics: From Star Formation To Supernovae: Astrochemistry Of Turbulent Gmc Models And Studies Of Type Ia Supernovae (Robert Fisher, University of Massachusetts Dartmouth ) ..................................................................... 19 2.13 Understanding biological macromolecules in situ (Prof. Borries Demeler, University of Texas Health Sciences Center, San Antonio (UTHSCSA) ....................................................... 19 3 XSEDE Project Office 1.1 .............................................................................................. 21 3.1 Overview ...................................................................................................................... 21 3.2 Project Management and Reporting 1.1.1 .................................................................... 21 3.3 Systems and Software Engineering 1.1.2 ..................................................................... 21 3.4 Architecture and Design 1.1.3 ...................................................................................... 22 ii 3.5 External Relations 1.1.4 ............................................................................................... 23 3.6 Industry Relations 1.1.5 ............................................................................................... 24 3.7 Software Development and Integration 1.1.6 .............................................................. 24 4 XSEDE Operations 1.2 ................................................................................................... 26 4.1 Overview ...................................................................................................................... 26 4.2 Security 1.2.1 ............................................................................................................... 27 4.3 Data Services 1.2.2....................................................................................................... 27 4.4 XSEDEnet 1.2.3 ........................................................................................................... 27 4.5 Software Testing and Deployment 1.2.4 ...................................................................... 28 4.6 Accounting and Account Management 1.2.5 ............................................................... 28 4.7 Systems Operational Support 1.2.6 .............................................................................. 29 5 User Services 1.3 ............................................................................................................. 31 5.1 Overview ...................................................................................................................... 31 5.2 Training 1.3.1 ............................................................................................................... 31 5.3 User Information & Interfaces 1.3.2 ............................................................................ 32 5.4 User Engagement 1.3.3 ................................................................................................ 32 5.5 Allocations 1.3.4 .......................................................................................................... 33 6 Extended Collaborative Support Service – Projects 1.4 ............................................. 35 6.1 Overview ...................................................................................................................... 35 6.2 Extended Research Teams Support 1.4.1 ..................................................................... 36 6.3 Novel and Innovative Projects 1.4.2 ............................................................................ 42 7 Extended Collaborative Support Service – Communities 1.5 .................................... 46 7.1 Overview ...................................................................................................................... 46 7.2 Extended Community Capabilities Support 1.5.1 ........................................................ 46 7.3 Extended Science Gateways Support 1.5.2 .................................................................. 47 7.4 Extended EOT Support 1.5.3 ....................................................................................... 48 8 Education and Outreach 1.6 .......................................................................................... 50 8.1 Overview ...................................................................................................................... 50 8.2 Education 1.6.1 ............................................................................................................ 50 8.3 Outreach 1.6.2 .............................................................................................................. 52 8.4 Community Input ......................................................................................................... 58 8.5 Infrastructure ................................................................................................................ 59 8.6 Campus Bridging ......................................................................................................... 59 9 TAIS/ Technology Audit Services 1.7 ........................................................................... 64 10 TAIS/Technology Insertion 1.8 ..................................................................................... 74 iii 10.1 Highlights ....................................................................................................................