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XSEDE: the Extreme Science and Engineering Discovery Environment XSEDE: the Extreme Science and Engineering Discovery Environment PY1-3 Comprehensive Report July 1, 2011 through June 30, 2014 PY1-3 Comprehensive Report Page i XSEDE Senior Management Team (SMT) John Towns (NCSA) PI and Project Director Kelly Gaither (TACC) Interim Co-PI 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 Chris Hempel (TACC) Interim Users Services Director Scott Lathrop (Shodor) Education & Outreach Director Justin Whitt (UT/NICS) Manager of Project Management Janet Brown (PSC) Manager of Systems and Software Engineering JP Navarro (UChicago) Manager of Software Development & Integration Tom Cheatham (Utah) Chair of the User Advisory Committee (voting member of the SMT) Richard Moore (SDSC) Chair of the XD Service Providers Forum (voting member of the SMT) PY1-3 Comprehensive Report Page ii Table of Contents Preamble ..................................................................................................................................................................................... 1 1. Executive Summary ...................................................................................................................................................... 1 1.1. Strategic Goals ..................................................................................................................................................... 1 1.2. Progress toward Strategic Goals .................................................................................................................. 2 1.3. Summary & Project Highlights ...................................................................................................................... 2 2. Science and Engineering Highlights ....................................................................................................................... 5 2.1. Environmental Biology/Behavioral Genomics: Using Next-Generation Sequencing to Identify Genetic Differences in the Social Lives of Mammals (Eileen Lacey and Matthew MacManes, University of California, Berkeley) ...................................................................................................... 5 2.2. Biomass Research: Cellulase Enzyme Structure-Function Relationships (Gregg T. Beckham, National Renewable Energy Laboratory) ............................................................................................ 6 2.3. Biochemistry: Evaluating and improving the performance of RNA force fields in molecular dynamics simulations (Thomas Cheatham, University of Utah College of Pharmacy) .... 7 2.4. Aeronautics and astronautics — Turbulence Modeling: Droplet-laden Isotropic Turbulence (Antonino Ferrante, William E. Boeing Department of Aeronautics and Astronautics, University of Washington, Seattle) .............................................................................................................................. 8 2.5. Economics: Fast Construction of Nanosecond Level Snapshots of Financial Markets (Mao Ye, University of Illinois College of Business) ......................................................................................................... 9 2.6. Chemistry: Clean Air Technologies: XSEDE resources help chemists develop new tools for cleaner air, energy production (Brian Space, University of South Florida) ............................................... 9 2.7. Multimedia Literacy: Analysis of video content (Virginia Kuhn, University of Southern California) ............................................................................................................................................................................ 10 2.8. 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) ..................................................................................................................................................... 11 2.9. A HPC “Cyber Wind Facility” Incorporating Fully-Coupled CFD/CSD for Turbine-Platform- Wake Interactions with the Atmosphere and Ocean (PI: James G. Brasseur, Pennsylvania State University) ........................................................................................................................................................................... 12 2.10. Materials Research: Atomistic Characterization of Stable and Metastable Alumina Surfaces (Douglas Spearot, University of Arkansas) .......................................................................................... 13 2.11. Mechanics and Materials: An Inverse Stiffness Mapping Approach to the Early Detection of Breast Cancer (Lorraine Olson, Rose-Hulman Institute of Technology) .............................................. 13 2.12. Materials Research: “Morphology and flow properties of micelle-nanoparticle solutions from Molecular Dynamics simulations” (Subas Dhakal, Syracuse University) ....................................... 14 3. Discussion of Goals and Key Performance Indicators .................................................................................. 16 3.1. Deepen and Extend Use ................................................................................................................................. 16 3.1.1. Deepening use to Existing Communities ........................................................................................... 16 3.1.2. Extending Use to New Communities ................................................................................................... 17 3.1.3. Prepare the Current and Next Generation ........................................................................................ 17 PY1-3 Comprehensive Report Page iii 3.1.4. Raising Awareness ...................................................................................................................................... 18 3.2. Advance the Ecosystem ................................................................................................................................. 19 3.2.1. Create an Open and Evolving e-Infrastructure ............................................................................... 19 3.2.2. Enhance the Array of Technical Expertise and Support Services ........................................... 19 3.3. Sustain the Ecosystem .................................................................................................................................... 20 3.3.1. Provide Reliable, Efficient, and Secure Infrastructure ................................................................. 20 3.3.2. Provide Excellent User Support ............................................................................................................ 21 3.3.3. Effective and Productive Virtual Organization ............................................................................... 21 3.3.4. Innovative Virtual Organization............................................................................................................ 22 4. Supporting and Expanding the Community ...................................................................................................... 23 4.1. Extended Collaborative Support Service - ECSS (WBS 1.4 and 1.5) ............................................ 23 4.2. ECSS – Projects (WBS 1.4) ............................................................................................................................ 24 4.2.1. Extended Support for Research Teams (WBS 1.4.1) .................................................................... 24 4.2.2. Novel and Innovative Projects (WBS 1.4.2) ..................................................................................... 25 4.3. ECSS – Communities (WBS 1.5) .................................................................................................................. 25 4.3.1. Extended Support for Community Codes (WBS 1.5.1) ................................................................ 27 4.3.2. Extended Support for Science Gateways (WBS 1.5.2) ................................................................. 28 4.3.3. ECSS Communities – Extended Collaborative Support for Training, Education and Outreach (WBS 1.5.3) ................................................................................................................................................. 29 4.4. User Services (WBS 1.3) ................................................................................................................................ 30 4.4.1. Training (WBS 1.3.1) ................................................................................................................................. 32 4.4.2. User Information & Interfaces (WBS 1.3.2) ..................................................................................... 34 4.4.3. User Engagement (WBS 1.3.3) ............................................................................................................... 35 4.4.4. Allocations (WBS 1.3.4) ............................................................................................................................ 36 4.5. Education and Outreach (WBS 1.6) .......................................................................................................... 36 4.5.1. Education (WBS 1.6.1) .............................................................................................................................
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