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XSEDE QUARTERLY REPORT Contents 1 XSEDE – Enabling New Discoveries

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XSEDE QUARTERLY REPORT Contents 1 XSEDE – Enabling New Discoveries XSEDE eXtreme Science and Engineering Discovery Environment 2013 Q1: January 1, 2013, through March 31, 2013 XSEDE Senior Management Team John Towns (NCSA) PI and Project Director Jay Boisseau (TACC) Co-PI and User Services Director Ralph Roskies (PSC) Co-PI and Extended Collaborative Support Service-Projects Director Nancy Wilkins-Diehr (SDSC) Co-PI and Extended Collaborative Support Service-Communities Director Greg Peterson (UT-NICS) Co-PI and Operations 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 JP Navarro (UChicago) Manager of Software Development and Integration Tom Cheatham (Utah) Chair of the User Advisory Committee Carol Song (PU) Chair of the XD Service Providers Forum i XSEDE QUARTERLY REPORT Contents 1 XSEDE – Enabling New Discoveries ................................................................................... 11 1.1 Project Context ................................................................................................................ 11 1.1.1 Communities Served 12 1.1.2 XSEDE’s Integrated, Distributed Environment 12 1.2 Project Highlights ............................................................................................................ 12 2 Science and Engineering Highlights .................................................................................... 15 2.1 Turbulence Modeling: Droplet-laden Isotropic Turbulence (Antonino Ferrante, William E. Boeing Department of Aeronautics and Astronautics, University of Washington, Seattle) . 15 2.2 Seismology: Multi-GPU Implementation of a 3D Finite Difference Time Domain Earthquake Code on Heterogeneous Supercomputers (Yifeng Cui, San Diego Supercomputer Center, UC San Diego) ............................................................................................................. 16 2.3 Molecular Dynamics Simulation of Assembling Behavior of a Triplex Complex Formed by Amylose, Beta-lactoglobulin, and Alpha-linoleic acid. (Bruce Hamaker and Osvaldo Campanella, Whistler Center for Carbohydrate Research, Purdue University) ........................ 17 3 Delivering and Supporting New Capabilities in an Evolving Environment .................... 19 3.1 Architecture for a National Distributed Cyberinfrastructure Ecosystem (Architecture and Design 1.1.3) ............................................................................................................................. 19 3.1.1 Use Case Development 19 3.1.2 XWAVE and XUAS Security Component Active Design Reviews 19 3.1.3 Architecture and Design Use Case Tracking System 20 3.1.4 Accomplishments this Quarter 20 3.1.5 Planned Activities 20 3.2 Realizing the XSEDE Architecture (Software Development and Integration 1.1.6) ....... 21 3.3 XSEDE Operations 1.2 .................................................................................................... 22 3.3.1 Overview 22 3.3.2 Cybersecurity 1.2.1 23 3.3.3 Data Services 1.2.2 24 3.3.4 XSEDEnet 1.2.3 25 3.3.4.1 XSEDEnet and transition to Internet2 ............................................................ 25 3.3.4.2 PerfSONAR .................................................................................................... 26 3.3.5 Software Support 1.2.4 28 3.3.6 Accounting and Account Management 1.2.5 29 3.3.7 Systems Operational Support 1.2.6 29 3.3.7.1 XSEDE Operations Center .............................................................................. 30 ii 3.3.7.2 Central Services .............................................................................................. 31 3.3.7.3 INCA ............................................................................................................... 31 3.3.7.4 Syslog Monitoring Project .............................................................................. 32 3.3.7.5 Globus Online ................................................................................................. 32 3.4 Technology Investigation Service 1.7 ............................................................................. 33 3.4.1 Overview 33 3.4.2 1.7.1 Technology Identification 33 3.4.3 1.7.2 Technology Evaluation 34 4 Supporting and Expanding the Community ....................................................................... 35 4.1 User Services 1.3 ............................................................................................................. 35 4.1.1 Overview 35 4.1.2 Training 1.3.1 35 4.1.3 User Information & Interfaces 1.3.2 35 4.1.4 User Engagement 1.3.3 36 4.1.4.1 Feedback ......................................................................................................... 36 4.1.4.2 Consulting ....................................................................................................... 36 4.1.5 Allocations 1.3.4 36 4.2 Extended Collaborative Support Services ....................................................................... 37 4.2.1 Extended Collaborative Support Service – Projects 1.4 37 4.2.1.1 Extended Research Teams Support 1.4.1 ........................................................ 38 4.2.1.2 Novel and Innovative Projects 1.4.2 ............................................................... 43 4.2.2 Extended Collaborative Support Service – Communities 1.5 45 4.2.2.1 Overview ......................................................................................................... 45 4.2.2.2 Extended Support for Community Codes 1.5.1 .............................................. 46 4.2.2.3 Extended Science Gateways Support 1.5.2 ..................................................... 50 4.2.2.4 Extended EOT Support (WBS 1.5.3) .............................................................. 53 4.3 Education and Outreach ................................................................................................... 53 4.3.1 Education 1.6.1 54 4.3.1.1 Assisting with the Creation of Formal Programs ............................................ 54 4.3.1.2 Presentations at National Meetings ................................................................. 54 4.3.1.3 New Course Development .............................................................................. 54 4.3.1.4 Participation in Outreach and Training Events ............................................... 54 4.3.1.5 Creation of Repository of Education Materials .............................................. 55 4.3.1.6 Other Activities ............................................................................................... 55 4.3.2 Outreach 1.6.2 56 iii 4.3.2.1 Under-represented Engagement ...................................................................... 56 4.3.2.2 Speakers Bureau .............................................................................................. 57 4.3.2.3 Student Engagement ....................................................................................... 57 4.3.2.4 Campus Champions ........................................................................................ 58 4.3.3 E&O Community Requirements and External Evaluation 1.6.3 60 4.3.3.1 Community Requirements Highlights ............................................................ 60 4.3.3.2 External Evaluation Highlights ....................................................................... 60 4.3.4 E&O Infrastructure 1.6.4 63 4.3.5 Campus Bridging 1.6.5 63 4.3.5.1 Discussion of campus bridging within XSEDE and within the national cyberinfrastructure community ........................................................................................ 63 4.3.5.2 Definition of Use Cases and quality attributes for XSEDE’s Campus Bridging efforts 63 4.3.5.3 GFFS Pilot Project .......................................................................................... 63 4.3.5.4 Rocks Roll Software Project ........................................................................... 63 4.3.5.5 Challenges in Program Year Two ................................................................... 64 5 Managing the Program ......................................................................................................... 65 5.1 Governance ...................................................................................................................... 65 5.2 XSEDE Project Office 1.1 ............................................................................................... 65 5.2.1 Project Management and Reporting 1.1.1 66 5.2.1.1 Project Schedule and Risk Register ................................................................ 66 5.2.1.2 Project Management Software Tool ............................................................... 66 5.2.1.3 Reporting ......................................................................................................... 66 5.2.1.4 Quarterly Meeting ........................................................................................... 66 5.2.1.5 Other Topics .................................................................................................... 67 5.2.2 Systems and Software Engineering 1.1.2 67 5.2.2.1 Gathering New User Needs and Capabilities .................................................. 67 5.2.2.2 Use Case Development ................................................................................... 67 5.2.2.3 XSEDE Digital Object Repository ................................................................. 67 5.2.3 External Relations 1.1.4 67 5.2.4 Industry Relations 1.1.5 68
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