TeraGrid Extension: Bridging to XD A TeraGrid Extension: Bridging to XD Submitted to the National Science Foundation as an invited proposal. Principal Investigator Ian Foster Director, Computation Institute University of Chicago 5640 S. Ellis Ave, Room 405 Chicago, IL 60637 Tel: (630) 252-4619 Email: foster@mcs.anl.gov Co-Principal Investigators John Towns TeraGrid Forum Chair Director, Persistent Infrastructure, NCSA/Illinois Matthew Heinzel Deputy Director, TeraGrid GIG U Chicago Senior Personnel Phil Andrews Project Director, NICS/U Tennessee Rich Loft Director of Technology Development, CISL/NCAR Jay Boisseau Director, TACC/U Texas Austin Richard Moore Deputy Director, SDSC/UCSD John Cobb ???, ORNL Ralph Roskies Co-Scientific Director, PSC Nick Karonis Professor and Acting Chair, Department of Computer Science, NIU Carol X. Song Senior Research Scientist, RCAC/Purdue Daniel S. Katz Director for Cyberinfrastructure Craig Stewart Associate Dean, Research Technologies, Indiana i TeraGrid Extension: Bridging to XD Development, CCT/LSU TeraGrid Principal Investigators (GIG and RPs) Ian Foster (GIG) University of Chicago/Argonne National Laboratory (UC/ANL) Phil Andrews University of Tennessee (UT-NICS) Jay Boisseau Texas Advanced Computing Center (TACC) John Cobb Oak Ridge National Laboratory (ORNL) Michael Levine Pittsburgh Supercomputing Center (PSC) Rich Loft National Center for Atmospheric Research (NCAR) Charles McMahon Louisiana Optical Network Initiative/Louisiana State University (LONI/LSU) Richard Moore San Diego Supercomputer Center (SDSC) Carol Song Purdue University (PU) Rick Stevens University of Chicago/Argonne National Laboratory (UC/ANL) Craig Stewart Indiana University (IU) John Towns National Center for Supercomputing Applications (NCSA) TeraGrid Senior Personnel Grid Infrastructure Group Matt Heinzel (UC) Deputy Director of the TeraGrid GIG Tim Cockerill (NCSA) Project Management Working Group Kelly Gaither (TACC) Data Analysis and Visualization David Hart (SDSC) User Facing Projects Daniel S. Katz (LSU) GIG Director of Science Scott Lathrop (UC/ANL) Education, Outreach and Training; External Relations Elizabeth Leake (UC) External Relations Lee Liming (UC/ANL) Software Integration and Scheduling Amit Majumdar (SDSC) Advanced User Support J.P. Navarro (UC/ANL) Software Integration and Scheduling Mike Northrop (UC) GIG Project Manager Tony Rimovsky (NCSA) Networking, Operations and Security Sergiu Sanielevici (PSC) User Services and Support Nancy Wilkins-Diehr (SDSC) Science Gateways ii TeraGrid Extension: Bridging to XD B Project Summary The TeraGrid is an advanced, nationally distributed, open cyberinfrastructure (CI) comprised of supercomputing, storage, and visualization systems, data collections, and science gateways, connected by high-bandwidth networks, integrated by coordinated policies and operations, and supported by computing and technology experts, that enables and supports leading-edge scientific discovery and promotes science and technology education. TeraGrid's three-part mission is summarized as “deep, wide, and open”: supporting the most advanced computational science in multiple domains; expanding usage and impact, and empowering new communities of users; and providing resources and services that can be extended to a broader CI, enabling researchers and educators to use TG resources in concert with personal, local/campus, and other large-scale CI resources. TeraGrid has enabled innumerable scientific achievements in almost all fields of science and engineering. The project is user-driven is driven by user projects, which are reviewed for potential for impact based on the need for advanced CI resources and support. Through the coordinated capabilities of its staff, resources, and services, TeraGrid enables deep impact through cutting-edge, even transformative science and engineering, by expert and teams of users making highly-skilled use of TeraGrid resources. TeraGrid also supports a wider community of much larger, domain-focused groups of users that may not possess specific highperformance computing skills but who are addressing important scientific research and education problems. Advanced user support joins users with TeraGrid experts to increase research efficiency and productivity, define best practices, and create a vanguard of early adopters of new capabilities. Advanced scheduling and metascheduling services support use cases that require or benefit from cross-site capabilities. Advanced data services provide a consistent, high-level approach to multi-site data management and analysis. Support for science gateways provides communitydesigned interfaces to TeraGrid resources and extends access to data collections, community collaboration tools, and visualization capabilities to a much wider audience of users. Transformative science and engineering on the TeraGrid also depends on its resources working in concert, which requires a coordinated user support system, centralized mechanisms for user access and information, a common allocations process and allocations management, and a coordinated user environment. Underlying this user support environment, TeraGrid maintains a robust, centrally managed infrastructure for networking, security and authentication, and operational services. TeraGrid will continue to support several resources into 2011 under this proposal. This includes the three Track 2 systems, Pople, a shared memory system particularly useful to a number of newer users, and four IA32-64 clusters. The former provide petascale computing capabilities for very large simulations; the latter providing nearly 270 Tflops of computing power, to support large-scale interactive, on-demand, and science gateway use. Allocated as a single resource, these latter systems will permit metascheduling and advanced reservations; allow highthroughput, Open Science Grid-style jobs; enable exploration of interoperability and technology sharing; and provide a transition platform for users coming from university- or departmentallevel resources. TeraGrid will also support unique compute platforms and massive storage systems, and will integrate new systems from additional OCI awards. TeraGrid will also provide vigorous efforts in training, education and outreach. Through these efforts, TeraGrid will engage and retain larger and more diverse communities in advancing scientific discovery. TeraGrid will engage under-represented communities, in which underrepresentation includes race, gender, disability, discipline, and institution, and continue to build B-1 TeraGrid Extension: Bridging to XD strong partnerships in order to offer the best possible HPC learning and workforce development programs and increase the number of well-prepared STEM researchers and educators. B-2 TeraGrid Extension: Bridging to XD C Table of Contents A TeraGrid Extension: Bridging to XD ...................................................................................i B Project Summary............................................................................................................. B-1 C Table of Contents .................................................................................................................i D Project Description ......................................................................................................... D-1 D.1 Introduction ............................................................................................................... D-1 D.1.1 TeraGrid Organization and Management ........................................................... D-2 D.1.2 Advisory Groups ................................................................................................ D-3 D.2 TeraGrid Science ....................................................................................................... D-3 D.2.1 Geosciences – SCEC, PI Tom Jordan, USC ...................................................... D-4 D.2.2 Social Sciences (SIDGrid) – PI Rick Stevens, University of Chicago; TeraGrid Allocation PI, Sarah Kenny, University of Chicago ........................................................... D-5 D.2.3 Astronomy – PI Mike Norman, UCSD, Tom Quinn, U. Washington .................... D-6 D.2.4 Biochemistry/Molecular Dynamics – Multiple PIs (Adrian Roitberg, U. Florida, Tom Cheatham, U. Utah, Greg Voth, U. Utah, Klaus Schulten, UIUC, Carlos Simmerling, Stony Brook, etc.) ...................................................................................................................... D-6 D.2.5 CFD – PI Krishnan Mahesh, U. Minnesota ......................................................... D-7 D.2.6 Structural Engineering – Multiple NEES PIs ....................................................... D-8 D.2.7 Biosciences – PI George Karniadakis, Brown University .................................... D-8 D.2.8 Neutron Science – PI John Cobb, ORNL ........................................................... D-9 D.2.9 Chemistry (GridChem) – Project PI John Connolly, University of Kentucky; TeraGrid Allocation PI Sudhakar Pamidighantam, NCSA................................................. D-9 D.2.10 Astrophysics - PI Erik Schnetter, LSU, Christian D. Ott, Caltech, Denis Pollney, and Luciano Rezzolla, AEI ............................................................................................. D-10 D.2.11 Biosciences (Robetta) – PI David Baker, University of Washington ................. D-11 D.2.12 GIScience – PI Shaowen Wang, University of Illinois ....................................... D-11 D.2.13 Computer Science: Solving Large Sequential Two-person Zero-sum Games of Imperfect Information – PI Tuomas Sandholm, Carnegie Mellon University ................... D-11 D.2.14 Nanoscale Electronic Structures/nanoHUB – PI Gerhard Klimeck, Purdue University ....................................................................................................................... D-11 D.2.15 Atmospheric Sciences (LEAD), PI Kelvin Droegemeier, University of OklahomaD-12 D.3 Advanced Capabilities Enabling Science .............................................................. D-13 D.3.1 Advanced User Support ................................................................................... D-13 D.3.2 Advanced Scheduling and meta scheduling ..................................................... D-14 D.3.3 Advanced Data Services .................................................................................. D-15 D.3.4 Visualization and Data Analysis ....................................................................... D-16 D.3.5 Science Gateways ........................................................................................... D-17 i TeraGrid Extension: Bridging to XD D.4 Supporting the User Community............................................................................ D-20 D.4.1 User Information and Access Environment ...................................................... D-20 D.4.2 User Authentication and Allocations ................................................................. D-21 D.4.3 Frontline User Support ..................................................................................... D-22 D.4.4 Training............................................................................................................ D-23 D.5 Integrated Operations of TeraGrid ......................................................................... D-24 D.5.1 Packaging and maintaining CTSS Kits ............................................................. D-24 D.5.2 Information Services ........................................................................................ D-25 D.5.3 Supporting Software Integration and Information Services ............................... D-25 D.5.4 Networking ....................................................................................................... D-25 D.5.5 Security............................................................................................................ D-26 D.5.6 Quality Assurance ............................................................................................ D-26 D.5.7 Common User Environment ............................................................................. D-27 D.5.8 Operational Services........................................................................................ D-27 D.5.9 RP Operations ................................................................................................. D-28 D.6 Education, Outreach, Collaboration, and Partnerships ........................................ D-30 D.6.1 Education......................................................................................................... D-31 D.6.2 Outreach .......................................................................................................... D-32 D.6.3 Enhancing Diversity ......................................................................................... D-33 D.6.4 External Relations (ER) ................................................................................... D-34 D.6.5 Collaborations and Partnerships ...................................................................... D-34 D.7 Project Management and Leadership .................................................................... D-35 D.7.1 Project and Financial Management .................................................................. D-35 D.7.2 Leadership ....................................................................................................... D-35 ii TeraGrid Extension: Bridging to XD D Project Description D.1 Introduction TeraGrid's three-part mission is to support the most advanced computational science in multiple domains, to empower new communities of users, and to provide resources and services that can be extended to a broader cyberinfrastructure. The TeraGrid is an advanced, nationally distributed, open cyberinfrastructure comprised of supercomputing, storage, and visualization systems, data collections, and science gateways, integrated by software services and high bandwidth networks, coordinated through common policies and operations, and supported by computing and technology experts, that enables and supports leading-edge scientific discovery and promotes science and technology education Accomplishing this vision is crucial for the advancement of many areas of scientific discovery, ensuring US scientific leadership, and increasingly, for addressing critical societal issues. TeraGrid achieves its purpose and fulfills its mission through a three-pronged focus: deep: ensure profound impact for the most experienced users, through provision of the most powerful computational resources and advanced computational expertise; wide: enable scientific discovery by broader and more diverse communities of researchers and educators who can leverage TeraGrid’s high-end resources, portals and science gateways; and open: facilitate simple integration with the broader cyberinfrastructure through the use of open interfaces, partnerships with other grids, and collaborations with other science research groups delivering and supporting open cyberinfrastructure facilities. The TeraGrid’s deep goal is to enable transformational scientific discovery through leadership in HPC for high-end computational research. The TeraGrid enables high‐end science utilizing powerful supercomputing systems and high‐end resources for the data analysis, visualization, management, storage, and transfer capabilities required by large‐scale simulation and analysis. All of this requires an increasingly diverse set of leadership‐class resources and services, and deep intellectual expertise. The TeraGrid’s wide goal is to increase the overall impact of TeraGrid’s advanced computational resources to larger and more diverse research and education communities through user interfaces and portals, domain specific gateways, and enhanced support that facilitate scientific discovery by people without requiring them to become high performance computing experts. The complexity of using TeraGrid’s high‐end resources continues to grow as systems increase in scale and evolve with new technologies. TeraGrid broadens the scientific user base of its resources via the development and support of simple and powerful interfaces, ranging from common user environments to Science Gateways and portals, through more focused outreach and collaboration with science domain research groups, and by educational and outreach efforts that will help inspire and educate the next generation of America’s leading‐edge scientists. TeraGrid’s open goal is twofold: to ensure the expansibility and future viability of the TeraGrid by using open standards and interfaces; and to ensure that the TeraGrid is interoperable with other, open-standards-based cyberinfrastructure facilities. TeraGrid must enable its high-end cyberinfrastructure to be more accessible from, and even integrated with, cyberinfrastructure of all scales. That includes not just other grids, but also campus cyberinfrastructures and even individual researcher labs/systems. The TeraGrid leads the D-1 TeraGrid Extension: Bridging to XD community forward by providing an open infrastructure that enables, simplifies, and even encourages scaling out to its leadership-class resources by establishing models in which computational resources can be integrated both for current and new modalities of science. This openness includes interfaces and APIs, but goes further to include appropriate policies, support, training, and community building. This proposal is to to extend the TeraGrid program of enabling transformative scientific research through a sixth year, from April 2010 to March 2011, until the revised start date of April 2011 for the “XD” follow-on program. This includes many of the integrative activities of the Grid Integration Group (GIG) as well as an extension of the highest-value resources not separately funded under the Track 2 or Track 1 solicitations. TeraGrid will operate resources that would otherwise not be available to users, such as Cobalt and Pople, shared memory systems that are particularly useful to a number of newer users, in areas such game theory, web analytics, machine learning, etc, as well as being a key part of the workflow in a number of more established applications; and IA32-64 clusters, providing nearly 270 Tflops of computing power, that will support large-scale interactive, on-demand, and science gateway use. Allocated as a single resource, these resources will permit metascheduling and advanced reservations; allow high-throughput, Open Science Grid-style jobs; enable exploration of interoperability and technology sharing; and provide a transition platform for users coming from university- or departmental-level resources; TeraGrid will provide networking both within the TeraGrid and to other resources, such as on campuses or in other cyberinfrastructures. It will provide common grid software to enable easy use of multiple TeraGrid and non-TeraGrid resources, including expanding wide-area filesystems Lustre and GPFS, It will provide and enhance the TeraGrid user portal (enabling single-sign-on, common access to TeraGrid resources and information), services such as metascheduling (automated selection of specific resources), co-scheduling (use of multiple resources for a single job), reservations (use of a resource at a specific time), workflows (use of single or multiple resources for a set of jobs), and gateways (interfaces to resources that hide complex features or usage patterns, or tie TeraGrid resources to additional datasets and capabilities). It will provide an extensive set of user support services to enable the scientific community to make best use of the resources in creating transformative research. It will provide a vigorous education, training and outreach program to make more people aware of TeraGrid’s potential for scientific discovery and make them more proficient in exploiting that potential. TeraGrid Organization and Management The coordination and management of the TeraGrid partners and resources requires organizational and collaboration mechanisms that are different from a classic organizational structure. The existing structure and practice has evolved from many years of collaboration, many predating the TeraGrid. The TeraGrid team (Figure 1) is comprised of eleven resource providers (RPs) and the Grid Infrastructure Group (GIG). The GIG provides user support coordination, software integration, operations, management and planning. GIG area directors (ADs) direct project activities involving staff from multiple Figure 1: TeraGrid Facility Partner Institutions D-2 TeraGrid Extension: Bridging to XD partner sites, coordinating and maintaining TeraGrid central services. TeraGrid policy and governance rests with the TeraGrid Forum (TG Forum), comprised of RP PIs and the GIG PI. The TG Forum is led by a Chairperson—a GIG-funded position—filled by Towns this past year as a result of an election process within the TG Forum. This position facilitates the functioning of the TG Forum on behalf of the overall collaboration. The decision was collectively made to provide funding for this position (50%) as a result of understanding the substantial time commitment required. TeraGrid management and planning is coordinated via a series of regular meetings, including weekly project-wide Round Table meetings (held via Access Grid), weekly TeraGrid AD and biweekly TG Forum teleconferences, and quarterly face-to-face internal project meetings. This past year saw the first execution of a fully integrated annual planning process developed over the past several years. Coordination of project staff in terms of detailed technical analysis and planning is done through two types of technical groups: working groups and Requirement Analysis Teams (RATs). Working groups are persistent coordination teams and in general have participants from all RP sites; RATs are short-term (6-10 weeks) focused planning teams that are typically small, with experts from a subset of both RP and GIG. Both groups make recommendations to the TG Forum or, as appropriate, to the GIG management team. Advisory Groups The NSF/TeraGrid Science Advisory Board (SAB) consists of 14 people from a wide spectrum of disciplines. The SAB provides advice to the TG Forum and the NSF TeraGrid Program Officer on a wide spectrum of scientific and technical activities within or involving the TeraGrid. The SAB considers the progress and quality of these activities, their balance, and the TeraGrid’s interactions with the national and international research community, with the ultimate aim of building a more unified TeraGrid and enhancing the progress of those aspects of academic research and education that require high-end computing. The SAB advises on future TeraGrid plans, identifies synergies between TeraGrid activities and related efforts in other agencies, promotes the TeraGrid mission and its activities in the national and international community, and provides help in building and expanding the TeraGrid community. The SAB members are: Chair: James Kinter, Director of Center for Ocean-Land-Atmosphere Studies; Bill Feiereisen, New Mexico; Thomas Cheatham, Utah; Gwen Jacobs, Montana State; Dave Kaeli, Northeastern; Michael Macy, Cornell; Phil Maechling, USC; Alex Ramirez, HACU; Nora Sabelli, SRI; Pat Teller, UTexas, El Paso; P. K. Yeung, Georgia Tech; Cathy Wu, Georgetown; Eric Chassignet, Florida State; and Luis Lehner, Louisiana State. D.2 TeraGrid Science The TeraGrid aims to support, enable, and accelerate scientific research and education that requires the high-end capabilities offered by a national cyberinfrastructure of high-end resources and expert support. This comprehensive cyberinfrastructure enabled many usage modalities and levels of users, but with emphasis on breakthrough, even transformative, results for all projects. The usage of TeraGrid and the resulting impact can be generally be categorized according to the TeraGrid mission focusing principles: deep, wide, and open. The TeraGrid is oriented towards user-driven projects, with each project being led by a PI who applies for an allocation to enable transformative scientific discovery through advanced computing. A project can consist of a set of users identified by the PI, or a community represented by the PI. In general, the TeraGrid’s deep focus represents projects that are usually small, established groups of expert users making highly-skilled use of TeraGrid resources, and the TeraGrid’s wide focus represents projects that are either new or established science communities using D-3 TeraGrid Extension: Bridging to XD TeraGrid resources for both research and education, without requiring specific highperformance computing skills, even for users who are domain science experts. In both cases, various capabilities of the TeraGrid’s open focus can be needed, such as networking (both within the TeraGrid and to other resources, such as on campuses or in other cyberinfrastructures), common grid software (to enable easy use of multiple TeraGrid and nonTeraGrid resources), the TeraGrid user portal (enabling single-sign-on, common access to TeraGrid resources and information), services such as metascheduling (automated selection of specific resources), co-scheduling (use of multiple resources for a single job), reservations (use of a resource at a specific time), workflows (use of single or multiple resources for a set of jobs), and gateways (interfaces to resources that hide complex features or usage patterns, or tie TeraGrid resources to additional datasets and capabilities). On the other hand, a number of the most experienced TeraGrid users simply want the low-overhead access to a single machine that best matches their needs. Even in this category, the variety of architectures of the TeraGrid enables applications that would not run well on simple clusters, including those that require the lowest latency and microkernel operating systems to scale well, and those that require large amounts of shared memory. While the Track2 systems (Ranger and Kraken) will continue to be supported even if this proposal is not funded (albeit more individually), neither the four terascale x86-64 systems currently in heavy use nor the shared memory systems (Pople and Cobalt) will not continue to be supplied to the national user committee without this proposed work. The former systems have great potential for enabling much greater interactive usage and science gateway support, and these latter systems are particularly useful to a number of newer users, in areas such game theory, web analytics, machine learning, etc, as well as being a key part of the workflow in a number of more established applications, as described below. Geosciences – SCEC, PI Tom Jordan, USC The Southern California Earthquake Center (SCEC) is an inter-disciplinary research group that includes over 600 geoscientists, computational scientists and computer scientists from about 60 various institutions, including the United States Geological Survey. Its goal is to develop an understanding of earthquakes, and to mitigate risks of loss of life and property damage through this understanding. SCEC is an exemplar for using the distributed resources of TeraGrid in an integrated manner to achieve transformative geophysical science results. SCEC simulations consist of highly scalable runs, mid-range core count runs and embarrassingly parallel smallcore count runs, and they require high bandwidth data transfer and large storage for post processing and data sharing. These science results directly impact everyday life by contributing to new building codes (used for construction of buildings in a city, hospitals, and nuclear reactors), emergency planning, etc., and could potentially save billions of dollars through proactive planning and construction. For high core-count runs, SCEC researchers use the highly scalable codes (AWM-Olsen, Hercules, AWP-Graves) on many tens of thousands of processors of the largest TeraGrid systems (TACC Ranger and NICS Kraken) to improve the resolution of dynamic rupture simulations by an order of magnitude and to study the impact of geophysical parameters. These highly scalable codes are also used to run high frequency (1.0 Hz currently and higher in the future) wave propagation simulations of earthquakes on systems at SDSC, TACC and PSC. Using different codes on different machines and observing the match between the ground motions projected by the simulations in needed to validate the results. Systems are also chosen based on memory requirements for mesh and source partitioning, which requires large memory machines; PSC’s Pople has been used for this. For mid-range core count runs, SCEC researchers are carrying out full 3D tomography (called Tera3D) data intensive runs on NCSA Abe and other clusters using a few hundreds to a few D-4 TeraGrid Extension: Bridging to XD thousands of cores. SCEC researchers are also studying “inverse” problems that require running many forward simulations, while perturbing the ground structure model and comparing against recorded surface data. As this inverse problem requires hundreds of forward runs, it is necessary to recruit multiple platforms to distribute this work. Another important aspect of SCEC research is in the CyberShake project, which uses 3D waveform modeling (Tera3D) to calculate probabilistic seismic hazard (PSHA) curves for sites in Southern California. A PSHA map provides estimates of the probability that the ground motion at a site will exceed some intensity measure over a given time period. For each point of interest, the CyberShake platform includes two large-scale MPI calculations and approximately 840,000 data-intensive pleasingly-parallel post-processing jobs. The required complexity and scale of these calculations have impeded production of detailed PSHA maps; however, through the integration of hardware, software and people in a gateway-like framework, these techniques can now be used to produce large numbers of research results. Grid-based workflow tools are used to manage these hundreds of thousands of jobs on multiple TeraGrid clusters. Over 1 million CPU hours were consumed in 2008 through this usage model. The high core-count simulations can produce 100-200 TB of output data. Much of this output data is registered on the digital library on file systems at NCSA and SDSC’s GPFS-wan. In total, SCEC requires close to half a petabyte of archival storage every year. Efficient data transfer and access to large files for Tera3D project is of high priority. To ensure the datasets are safely archived, redundant copies of the dataset at multiple locations are used. The collection of Tera3D simulations include more than a hundred millions files, with each simulation organized as a separate sub-collection in the iRODs data grid. The distributed CI, of TeraGrid, with a wide variety of HPC machines (with different number of cores, memory/core, varying interconnect performance, etc.), high bandwidth network, large parallel and wide-area file systems, and large archival storage, is needed to allow SCEC researchers to carry out scientific research in an integrated manner. Social Sciences (SIDGrid) – PI Rick Stevens, University of Chicago; TeraGrid Allocation PI, Sarah Kenny, University of Chicago SIDGrid is a social science team using the TeraGrid to develop the only science gateway in this field, providing some unique capabilities for social science researchers. Social scientists make heavy use of “multimodal” data, streaming data which change over time. For example, a human subject is viewing a video, while a researcher collects heart rate and eye movement data. Data are collected many times per second and synchronized for analysis, resulting in large datasets. Sophisticated analysis tools are required to study these datasets, which can involve multiple datasets collected at different time scales. Providing these analysis capabilities through a gateway has many advantages. Individual laboratories do not need to recreate the same sophisticated analysis tools. Geographically distant researchers can collaborate on the analysis of the same data sets. Social scientists from any institution can be involved in analysis, increasing the opportunity for science impact by providing access to the highest quality data and resources to all social scientists. SIDGrid uses TeraGrid resources for computationally-intensive tasks such as media transcoding (decoding and encoding between compression formats), pitch analysis of audio tracks and functional Magnetic Resonance Imaging (fMRI) image analysis. These often result in large numbers of single node jobs. Current platforms in use include TeraGrid roaming platforms and TACC’s Spur and Ranger systems. Workflow tools such as SWIFT have been very useful in job management. D-5 TeraGrid Extension: Bridging to XD Active users of the SIDGrid system include a human neuroscience group and linguistic research groups from the University of Chicago and the University of Nottingham, UK. TeraGrid is providing support to make use of the resources more effectively. Building on experiences with OLSGW, the same team will address similar issues for SIDGrid. A new application framework has been developed to enable users to easily deploy new social science applications in the SIDGrid portal. Astronomy – PI Mike Norman, UCSD, Tom Quinn, U. Washington ENZO is a multi-purpose code (developed by Norman’s group at UCSD) for computational astrophysics. It uses adaptive mesh refinement to achieve high temporal and spatial resolution, and includes a particle-based method for modeling dark matter in cosmology simulations, and state-of-the-art PPML algorithms for MHD. A version that couples radiation diffusion and chemical kinetics is in development. ENZO consists of several components that are used to create initial conditions, evolve a simulation in time, and then analyze the results. Each component has quite different computational requirement, and the requirements; the full set of components cannot be met at any single TeraGrid site. For example, the current initial conditions generator for cosmology runs is an OpenMP-parallel code that requires a large shared memory system; NCSA Cobalt is the primary platform that runs this code at production scale. The initial conditions data can be very large; the initial conditions for a 20483 cosmology run contain approximately 1 TB of data. Production simulation runs are done mainly on NICS Kraken and TACC Ranger, so the initial conditions generated on Cobalt must be transferred to these sites over the TeraGrid network using GridFTP. Similarly, the output from an ENZO simulation must generally be transferred to a site with suitable resources for analysis and visualization, both of which typically require large shared memory systems similar to PSC’s Pople. Furthermore, some sites are better equipped to provide long-term archival storage of a complete ENZO simulation (of the order of 100 TB) for a period of several months to several years. Thus, almost every ENZO run at large scale is dependent on multiple TeraGrid resources and the high-speed network links between the TeraGrid sites. Quinn (University of Washington) is using the N-body cosmology code GASOLINE for analyzing N-body simulation of structure formation in the universe. This code utilizes the TeraGrid infrastructure in a similar fashion as the ENZO code. Generation of the initial condition, done using a serial code, requires several 100 GB of RAM and is optimally done on the NCSA Cobalt system. Since the highly scalable N-body simulations are performed on PSC BigBen, the initial condition data has to be transferred over the high bandwidth TeraGrid network. The total output, especially when the code is run on Ranger and Kraken, can reach a few petabtyes and approximate one thousand files. The researchers use visualization software that allows interactive steering, and they are exploring the TeraGrid global filesystems to ease data staging for post processing and visualization. Biochemistry/Molecular Dynamics – Multiple PIs (Adrian Roitberg, U. Florida, Tom Cheatham, U. Utah, Greg Voth, U. Utah, Klaus Schulten, UIUC, Carlos Simmerling, Stony Brook, etc.) Many of the Molecular Dynamics users use the same codes (such as AMBER, NAMD, CHARMM, LAMMPS, etc.) for their research, although they are looking at different research problems, such as drug discovery, advanced materials research, and advanced enzymatic catalyst design impacting areas such as bio-fuel research. The broad variation in the types of calculations needed to complete various Molecular Dynamics workflows (including both quantum and classical calculations), along with large scale storage and data transfer D-6 TeraGrid Extension: Bridging to XD requirements, define a requirement for a diverse set of resources coupled with high bandwidth networking. This TeraGrid, therefore, offers an ideal resource for all researchers who conduct Molecular Dynamics simulations. Quantum calculations, which are an integral part in the parameterization of force fields, and often used for the Molecular Dynamics runs themselves in the form of hybrid QM/MM calculations, require large shared memory machines like NCSA Cobalt or PSC Pople. The latest generation of machines that feature large numbers of processors interconnected by high bandwidth networks do not lend themselves to the extremely fine grained parallelization needed for the rapid solving of the self consistent field equations necessary for QM/MM MD simulations. (It should be noted that a number of MD research groups are working on being able to do advanced quantum calculations over distributed core machines such as Ranger, and Kraken. The availability of those types of machines as testbeds and future production is incredibly useful for these MD researchers.) Classical MD runs using the AMBER and NAMD packages (as well as other commonly available MD packages) use the distributed memory architectures present in Kraken, Abe, and Ranger very efficiently for running long time scale MD simulations. These machines are allow simulations that were not possible as recently as two years ago, and they are having enormous impact on the field of MD. Some MD researchers use QM/MM techniques, and these researchers benefit from the existence of machines with nodes that have different amounts of memory per node, as the large memory nodes are used for the quantum calculations, and the other nodes for the classical part of the job. The reliability and predictability of biomolecular simulation is increasing at a fast pace and is fueled by access to the NSF large-scale computational resources across the TeraGrid. However, researchers are now entering a realm where they are becoming deluged by the data and its subsequent analysis. More and more, large ensembles of simulations, often loosely coupled, are run together to provide better statistics, sampling and efficient use of large-scale parallel resources. Managing these simulations, performing post-processing/visualization, and ultimately steering the simulations in real-time currently has to be done on local machines. The TeraGrid Advanced User Support program is working with the MD researchers to address some of these limitations. Although most researchers currently are bringing data back to their local sites to do analysis, this is quickly becoming impractical and is limiting scientific discovery. Access to large persistent analysis space linked to the various computational resources on the TeraGrid by the high-bandwidth TeraGrid network is therefore essential to enabling groundbreaking new discoveries in this field. CFD – PI Krishnan Mahesh, U. Minnesota Access to HPC resources with different system parameters is important for many CFD users. Here we describe the use case scenario of a particular CFD user to show how the distributed infrastructure of TeraGrid is needed and utilized by this user, representing many other CFD projects and users. Mahesh uses an unstructured grid computational fluid dynamics code for modeling the very complex geometries of real life engineering problems. For example, his code has been used to conduct large eddy simulations of incompressible mixing in the exceedingly complex geometry of gas-turbines. The unstructured grid approach has also been extended to compressible flow solvers and used for studying jets in supersonic crossflow. This code has been run at large scale, using up to 2048 cores and 50 million control volumes, on multiple TG systems. The code shows very good weak scaling and the communication pattern is largely localized to nearest neighbors. The code has been ported to Ranger and Kraken and the PI is planning simulations on these machines at larger scales than possible on previous TeraGrid clusters. These larger simulations will provide the capability to reach resolution at a scale of Reynolds numbers observed only experimentally today. This will allow D-7 TeraGrid Extension: Bridging to XD him to solve engineering turbulence problems such as the flow around marine propellers (simulating crashback where the propeller is suddenly spun in the reverse direction from its normal direction). A critical component that is needed before the many thousand core-count simulations can be done is the grid generation and initial condition generation needed by the main runs. This part of the code generation is serial and requires many hundreds of GB of shared memory for large cases. This can only be done on large shared memory machines such as Cobalt or Pople. The initial data then needs to be transferred to sites such as TACC and NICS for the large scale simulations. After the simulation further data access is needed to do insitu post processing and visualization or the output data is transferred back to the local site, at University of Minnesota, for post processing and visualization. The high bandwidth network of the TeraGrid is essential for both of these scenarios. Thus even for this, seemingly traditional, CFD user the distributed infrastructure of TeraGrid with highly scalable machines, large shared memory machines and the fast network is essential to carry out new engineering simulations. Structural Engineering – Multiple NEES PIs The Network for Earthquake Engineering Simulation (NEES) project is an NSF-funded MRE project that seeks to lessen the impact of earthquake and tsunami-related disasters by providing revolutionary capabilities for earthquake engineering research. A state-of-the-art network links world-class experimental facilities around the country, making it possible for researchers to collaborate remotely on experiments, computational modeling, data analysis and education. NEES currently has about 75 users spread across about 15 universities. These users use TeraGrid HPC and data resources for various kinds of structural engineering simulations using both commercial codes and research codes based on algorithms developed by academic researchers. Some of these simulations, especially those using commercial FEM codes such as Abaqus, Ansys, Fluent, and LS-Dyna, require moderately large shared memory nodes, such as the large memory nodes of Abe and Mercury, but scale to only few tens of processors using MPI. Large memory is needed so that the whole mesh structure can be read in to a single node and this is necessary due to the basic FEM algorithm applied for some simulation problems. Many of these codes have OpenMP parallelization, in addition to MPI parallelization, and users mainly utilize shared memory nodes using OpenMP for pre/post processing. On the other hand, some of the academic codes, such as the OpenSees simulation package tuned for specific material behavior, have utilized many thousands of processors of machines, including Kraken, and Ranger, scaling well at these high core counts. Due to the geographically distributed location of NEES researchers and experimental facilities, high bandwidth data transfer and data access are vital requirement. NEES researchers also perform “hybrid tests” where multiple geographically distributed structural engineering experimental facilities (e.g., shake tables) perform structural engineering experiments simultaneously in conjunction with simulations running on TeraGrid resources. Some complex pseudo real-life engineering test cases can only be captured by having multiple simultaneous experiments coupled with complementary simulations, as they are too complex to perform by either experimental facilities or simulations alone. These “hybrid tests” require close coupling and data transfer in real time between experimental facilities and TeraGrid compute and data resources using the fast network. NEES as a whole is dependent on the variety of HPC resources of TeraGrid, the high bandwidth network and data access and sharing tools. Biosciences – PI George Karniadakis, Brown University High-resolution, large-scale simulations of a blood flow in the human arterial tree require solution of flow equations with billions degrees of freedom. In order to perform such computationally demanding simulations, tens or even hundreds of thousands computer processors must be employed. Use of a network of distributed computers (TeraGrid) presents D-8 TeraGrid Extension: Bridging to XD an opportunity to carry out these simulations efficiently; however, new computational methods must be developed. The Human Arterial Tree project has developed a new scalable approach for simulating large multiscale computational mechanics problems on a network of distributed computers or grid. The method has been successfully employed in cross site simulations connecting SDSC, TACC, PSC, UC/ANL, and NCSA. The project considers 3D simulation of blood flow in the intracranial arterial tree using NEKTAR - the spectral/hp element solver developed at Brown University. It employs a multi-layer hierarchical approach whereby the problem is solved on two layers. On the inner layers, solutions of large tightly coupled problems are performed simultaneously on different supercomputers, while on the outer layer, the solution of the loosely coupled problem is performed across distributed supercomputers, involving considerable inter-machine communication. The heterogeneous communication topology (i.e., both intra- and inter-machine communication) is performed initially by MPICH-G2 and later with the recently developed MPIg libraries. MPIg's multithreaded architecture provides applications with an opportunity to overlap computation and inter-site communication on multicore systems. Cross-site computations performed on the TeraGrid's clusters demonstrate the benefits of MPIg over MPICH-G2. The multi layer communication interface implemented in NEKTAR permits efficient communication between multiple groups of processors. The developed methodology is suitable for solution of multi-scale and multi-physics problems on distributed and on the modern petaflop supercomputers. Neutron Science – PI John Cobb, ORNL The Neutron Science TeraGrid Gateway (NSTG) project is an exemplar for the use of CI for simulation and data analysis that are coupled to an experiment. The unique contributions of NSTG are the connection of national user facility instrument data sources to the integrated CI of the TeraGrid and the development of a neutron science gateway that allows neutron scientists to use TeraGrid resources to analyze their data, including comparison of experiment with simulation. The NSTG is working in close collaboration with the Spallation Neutron Source (SNS) at Oak Ridge as their principal facility partner. The SNS is a next-generation neutron source, which has completed construction at a cost of $1.4 billion and is ramping up operations. The SNS will provide an order of magnitude greater flux than any other neutron scattering facility in the world and will be available to all of the nation's scientists, independent of funding source, on a reviewed basis. With this new capability, the neutron science community is facing orders of magnitude larger data sets and is at a critical point for data analysis and simulation. They recognize the need for new ways to manage and analyze data to optimize both beam time and scientific output. The TeraGrid is providing new capabilities in the gateway for simulations using McStas and for data analysis by the development of a fitting service. Both run on distributed TeraGrid resources, at ORNL, TACC and NCSA, to improve turnaround. NSTG is also exploring archiving experimental data on the TeraGrid. As part of the SNS partnership, the NSTG provides gateway support, cyberinfrastructure outreach, community development, and user support for the neutron science community, including not only SNS staff and users, but extending to all five neutron scattering centers in North America and several dozen worldwide. Chemistry (GridChem) – Project PI John Connolly, University of Kentucky; TeraGrid Allocation PI Sudhakar Pamidighantam, NCSA Computational chemistry forms the foundation not only of chemistry, but is required in materials science and biology as well. Understanding molecular structure and function are beneficial in the design of materials for electronics, biotechnology and medical devices and also in the design of pharmaceuticals. GridChem, an NSF Middleware Initiative (NMI) project, provides a D-9 TeraGrid Extension: Bridging to XD reliable infrastructure and capabilities beyond the command line for computational chemists. GridChem, one of the most heavily used TeraGrid science gateways in 2008, requested and is receiving advanced support resources from the TeraGrid. This advanced support work will address a number of issues, many of which will benefit all gateways. These issues include common user environments for domain software, standardized licensing, application performance characteristics, gateway incorporation of additional data handling tools and data resources, fault tolerant workflows, scheduling policies for community users, and remote visualization. This collaboration with TeraGrid staff is ongoing in 2009. Astrophysics - PI Erik Schnetter, LSU, Christian D. Ott, Caltech, Denis Pollney, and Luciano Rezzolla, AEI Cactus <http://www.cactuscode.org> is an HPC software framework enabling parallel computation across different architectures and collaborative code development between different groups. Cactus originated in the academic research community, where it was developed and used over many years by a large international collaboration of physicists and computational scientists. Cactus is now mainly developed at LSU with major contributions from the AEI in Germany, and is predominantly used in computational relativistic astrophysics where it is employed by several groups in the US and abroad. An application that is based on Cactus consists of a set individual modules (“thorns”) that encapsulate particular physical, computational, or infrastructure algorithms. A special “driver” thorns provides parallelism, load balancing, memory management, and efficient I/O. One such driver is Carpet <http://www.carpetcode.org>, which supports both adaptive mesh refinement (AMR) with subcycling in time and multi-block methods, offering a hybrid parallelisation combining MPI and OpenMP. An Einstein Toolkit provides a common basic infrastructure for relativistic astrophysics calculations. Cactus, Carpet, the Einstein Toolkit, and many other thorns are available as open source, while most cutting-edge physics thorns are developed privately by individual research groups. Current significant users of Cactus outside LSU include AEI (Germany), Caltech, GA Tech, KISTI (South Korea), NASA GSFC, RIT, Southampton (UK), Tübingen (Germany), UI, UMD, Tokyo (Japan), and WashU. Ongoing development is funded among others via collaborative grants from NASA (ParCa, with partners LSU, GSFC, and company Decisive Analytics Corporation) and NSF (XiRel, with partners LSU, GA Tech, RIT). The LSU-AEI-Caltech numerical relativity collaboration uses Cactus-based applications to study binary systems of black holes and neutron stars as well as stellar collapse scenarios. Numerical simulations are the only practical way to study these systems, which requires modeling the Einstein equations, relativistic hydrodynamics, magnetic fields, nuclear microphysics, and effects of neutrino radiation. This results in a complex, coupled system of non-linear equations describing effects that span a wide range length- and time-scales which are addressed with high-order discretization methods, adaptive mesh refinement with up to 12 levels, and multiblock methods. The resulting applications are highly portable and have been shown to scale up to 12k cores, with currently up to 2k cores used in production runs. Production runs are mainly performed on Queen Bee at LONI, Ranger at TACC, and on Damiana at the AEI, and it is expected that Kraken will soon also be used for production. These applications prefer to have 2 GByte of memory per core available due to the parallelization overhead of the higher order methods, but can run with less memory if OpenMP is used, though combining OpenMP and MPI does not always increase performance. Initial configurations are typically either calculated at the beginning of the simulation or are imported from onedimensional data. They may involve a large number of time steps, leading to wall-clock times of 20 days or more for a high-resolution run. D-10 TeraGrid Extension: Bridging to XD Biosciences (Robetta) – PI David Baker, University of Washington Protein structure prediction is one of the more important components of bioinformatics. The Rosetta code, from the David Baker laboratory, has performed very well at CASP (Critical Assessment of Techniques for Protein Structure Prediction) competitions and is available for use by any academic scientist via the Robetta server – a TeraGrid science gateway. Robetta developers were able to use TeraGrid’s gateway infrastructure, including community accounts and Globus, to allow researchers to run Rosetta on TeraGrid resources through the gateway. This very successful group did not need any additional TeraGrid assistance to build the Robetta gateway; it was done completely be using the tools TeraGrid provides to all potential gateway developers. Google scholar reports 601 references to the Robetta gateway, including many PubMed publications. Robetta has made extensive use of a TeraGrid roaming allocation and will be investigating additional platforms such as Purdue’s Condor pool and the NCSA/LONI Abe-QueenBee systems. GIScience – PI Shaowen Wang, University of Illinois The GIScience gateway, a geographic information systems (GIS) gateway, has over 60 regular users and is used by undergraduates in coursework at UIUC. GIS is becoming an increasingly important component of a wide variety of fields. The GIScience team has worked with researchers in fields as distinct as ecological and environmental research, biomass-based energy, linguistics (linguist.org), coupled natural and human systems and digital watershed systems, hydrology and epidemiology. The team has allocations on resources in TeraGrid ranging from TACC’s Ranger system to NCSA’s shared memory Cobalt system to Purdue’s Condor pool and Indiana’s BigRed system. Most usage to date has been on the NCSA/LONI Abe-QueenBee systems. The GIScience gateway may also lead to collaborations with the Chinese Academy of Sciences through the work of the PI. Computer Science: Solving Large Sequential Two-person Zero-sum Games of Imperfect Information – PI Tuomas Sandholm, Carnegie Mellon University Professor Sandholm’s work in game theory is internationally recognized. While many games can be formulated mathematically, the formulations for those that best represent the challenges of real-life human decision making (in national defense, economics, etc.) are huge. For example, two-player poker has a game-tree of about 1018 nodes. In the words of Sandholm's Ph.D. student Andrew Gilpin, “To solve that requires massive computational resources. Our research is on scaling up game-theory solution techniques to those large games, and new algorithmic design.” The most computationally intensive portion of Sandholm and Gilpin's algorithm is a matrixvector product, where the matrix is the payoff matrix and the vector is a strategy for one of the players. This operation accounts for more than 99% of the computation, and is a bottleneck to applying game theory to many problems of practical importance. To drastically increase the size of problems the algorithm can handle, Gilpin and Sandholm devised an approach that exploits massively parallel systems of non-uniform memory-access architecture, such as Pople, PSC’s SGI Altix. By making all data addressable from a single process, shared memory simplifies a central, non-parallelizable operation performed in conjunction with the matrix-vector product. Sandholm and Gilpin are doing experiments to learn how the shared-memory code performs, and points to areas for further algorithmic improvement. Nanoscale Electronic Structures/nanoHUB – PI Gerhard Klimeck, Purdue University Gerhard Klimeck’s lab is tackling the challenge of designing microprocessors and other devices at a time when their components are dipping into the nanoscale – a billionth of a meter. The new generation of nano-electronic devices requires a quantum-mechanical description to D-11 TeraGrid Extension: Bridging to XD capture properties of devices built on an atomic scale. This is required to study quantum dots (spaces where electrons are corralled into acting like atoms, creating in effect a tunable atom for optical applications), resonant tunneling diodes (useful in very high-speed circuitry), and tiny nanowires. The simulations in this project look two or three generations down-the-line as components continue to shrink, projecting their physical properties and performance characteristics under a variety of conditions before they are fabricated. The codes also are used to model quantum computing. Klimeck’s team received an NSF Petascale Applications award for his NEMO3-D and OMEN software development projects, aimed at efficiently using the petascale systems that are being made available by the TeraGrid. They have already employed the software in multimillion-atom simulations matching experimental results for nanoscale semiconductors, and have run a prototype of the new OMEN code on 32,768 cores of TACC’s Ranger system. They also use TeraGrid resources at NCSA, PSC, IU, ORNL and Purdue. Their simulations involve millions to billions of interacting electrons, and thus require highly sophisticated and optimized software to run on the TeraGrid’s most powerful systems. Different code and machine characteristics may be best suited to different specific research problems, but it is important for the team to plan and execute their virtual experiments on all these resources in a coordinated manner, and to easily transfer data between systems. This project aims not only at direct research, but also is creating modeling and simulation tools that other researchers, educators, and students can use through NanoHUB, a TeraGrid Science Gateway, designed to make doing research on the TeraGrid easier. The PI likens the situation to making computation as easy as making phone calls or driving cars, without being a telephone technician or an auto mechanic. Overall, nanoHUB.org is hosting more than 90 simulation tools, with more than 6,200 users who ran more than 300,000 simulations in 2008. The hosted codes range in computational intensity from very lightweight to extremely intensive, such as NEMO 3D and OMEN. The nanoHUB.org site has more than 68,000 users in 172 countries, with a system uptime of more than 99.4-percent. More than 44 classes used the resource for teaching. According to Klimeck, it has become an infrastructure people rely on for day-to-day operations. nanoHUB plans on being among the early testers for the metascheduling capabilities currently being developed by the TeraGrid, since interactivity and reliability are high priorities for nanoHUB users. The Purdue team is also looking at additional communities that might benefit from the use of HUB technology and TeraGrid. The Cancer Care Engineering HUB is one such community. Atmospheric Sciences (LEAD), PI Kelvin Droegemeier, University of Oklahoma In preparation for the spring 2008 Weather Challenge, involving 67 universities, the LEAD team and TeraGrid began a very intensive and extended “gateway-debug” activity involving Globus developers, TeraGrid resource provider (RP) system administrators and the TeraGrid GIG software integration and gateway teams. Extensive testing and evaluation of GRAM, GridFTP, and RFT were conducted on an early CTSS V4 testbed especially tuned for stability. The massive debugging efforts laid the foundation for improvements in reliability and scalability of TeraGrid’s grid middleware for all gateways. A comprehensive analysis of job submission scenarios simulating multiple gateways will be used to conduct a scalability and reliability analysis of WS GRAM. The LEAD team also participated in the NOAA Hazardous Weather Testbed Spring 2008 severe weather forecasts. High resolution on demand and urgent computing weather forecasts will enable scientists study complex weather phenomenon in near real-time. A pilot program with Campus Weather Service (CWS) groups from atmospheric science departments from universities across the country. Millersville University and University of D-12 TeraGrid Extension: Bridging to XD Oklahoma CWS users have been predicting local weather in 3 shifts per day with 5km, 4km and 2km forecast resolutions computing on Big Red and archiving on the IU Data Capacitor. Development of reusable LEAD tools continues. The team is supporting the OGCE released components – Application Factory, Registry Services and Workflow Tools. TeraGrid supporters have generalized, packaged and tested the notification system and personal metadata catalog to prepare for an OGCE release to be used by gateway community and will provide workflow support to integrate with the Apache ODE workflow enactment engine. D.3 Advanced Capabilities Enabling Science The transformative science examples in §D2 are enabled by the coordinated efforts of the TeraGrid (TG) project. The TG advanced capabilities (those delivered to the user community above simple access to computer cycles) are developed based on existing and expected user needs. These needs are determined from direct contact with users, surveys, discussions with potential users, and collaborations with other CI projects. TG uses projects that express interest in a CI need as test users of that capability. In other cases, such as for advanced user support, where there is more need for a capability than we can deliver, we use the allocations process to recieve recommendations on where we should apply our efforts. All the projects described in §D2 are driving or using TeraGrid advanced capabilities, and will continue to do so during the extension period, in order to obtain the best possible science results. We will support new data capabilities as a central component of whole new forms of data-intensive research, especially in combination with advanced visualization and community interfaces such as those supported by the gateways efforts. We will continue to enhance these advanced capabilities in a collaborative context, with TG staff bringing their expertise to bear on user needs to improve the experiences of current users of TeraGrid, and to help develop the new generation of XD users. Advanced User Support Advanced User Support (AUS) plays a critical role in enabling science in the TeraGrid, particularly with regard to less traditional users of CI, such as users whose research focuses primarily on data analysis or visualization, and users in areas such as the social sciences who may not have strong backgrounds in computational methods. AUS staff (computational scientists from all RP sites, with Ph.D level expertise in various domain sciences, HPC, CS, visualization, and workflow tools) will be responsible for the highest level support for TeraGrid users. The overall advanced support efforts under the AUS area will consist of three sub-efforts: Advanced Support for TeraGrid Applications (ASTA), Advanced Support for Projects (ASP), and Advanced Support for EOT (ASEOT). “I consider the user support people to be the most valuable aspect of the TeraGrid because the infrastructure is only as good as the people who run and support it.” – Martin Berzins, University of Utah AUS operations will be coordinated by the AUS Area Director jointly with the AUS Point of Contacts (POCs) from the RP sites; together they will handle the management and coordination issues associated with ASTA, ASP and ASEOT. They have created an environment of cooperation and collaboration among AUS technical staff from across the RP sites where AUS staff benefit from each other’s expertise and work jointly on ASTA, ASP and ASEOT projects. D.3.1.1 Advanced Support for TeraGrid Applications (ASTA) ASTA projects allow AUS staff to work with a PI for a period of few months to a year, so that the project is able to optimally use TeraGrid resources for science research. As has been shown in the past, ASTA efforts will be vital for many of the ground-breaking simulations performed by D-13 TeraGrid Extension: Bridging to XD TeraGrid users. ASTA work will include porting applications, transitioning them from outgoing to incoming TeraGrid resources, implementing algorithmic enhancements, implementing parallel programming methods, incorporating mathematical libraries, improving the scalability of codes to higher core counts, optimizing codes to utilize specific resources, enhancing scientific workflows, and tackling visualization and data analysis tasks. To receive ASTA support TeraGrid users submit a request as a part of allocation request. Next, allocations reviewers provide a recommendation score, AUS staff work with the user to define an ASTA work plan, and finally, AUS staff provide ASTA support to the user. The AUS effort optimally matches TeraGrid-wide AUS staff to ASTA projects, taking into account the reviewers’ recommendation, AUS staff expertise in relevant domain science/HPC/CI, the ASTA project work plan, and the site where the user has an allocation. ASTA projects provide long-term benefits to the user team other TG users, and the TeraGrid project. ASTA project results provide insights and exemplars for the general TG user community; they are included in documentation, training and outreach activities. ASTA efforts also allow us to bring in new user communities, from social science, humanities etc. and enable them to use TG resources. And, ASTA insights help us understand the need for new TG capabilities. D.3.1.2 Advanced Support Projects (ASP) The complex, ever changing, and leading edge nature of the TeraGrid infrastructure necessitates identifying and undertaking advanced projects that will have significant impact on a large groups of TeraGrid users. ASPs are identified based on the broad impact they will have on the user community, by processing input from users, experienced AUS and frontline support staff and other TeraGrid experts. AUS staff expertise in various domain sciences and experience in HPC/CI, along with deep understanding of users’ needs, play an important role in identifying such projects. ASP work includes (1) porting, optimizing, benchmarking and documenting widely-used domain science applications from outgoing to incoming TeraGrid machines; (2) addressing the issues in scaling these applications to tens of thousands of cores; (3) investigating and documenting optimal use of the data-centric, high-throughput, Grid research, and experimental Track-2D systems; (4) demonstrating feasibility and performance of new programming models (PGAS, hybrid MPI/OpenMP, MPI one-sided communication etc.); (5) providing technical documentation on effective use of profiling, tracing tools on TeraGrid machines for single processor and parallel performance optimization, (6) providing usage-based visualization, workflow, and data analysis/transfer use cases. D.3.1.3 Advanced Support for EOT In this area, AUS staff provide their expertise in support of education, outreach and training. AUS staff will contribute to advanced HPC/CI training (both synchronous and asynchronous) and teach such topics. AUS staff will provide outreach to the TeraGrid user community about the transition to new resources in 2010/2011, and on the process for requesting support through ASTA and ASP. In this regard, AUS staff will reach out to the NSF program directors that fund computational science and CI research projects. AUS staff will be involved in planning and organizing TG10, SC2010 and other workshops and attending and presenting at these workshop, BOFs, and panels. We will provide outreach to other NSF CI programs (e.g., DataNet, iPlant, etc.) and enable them to use TeraGrid resources. We will pay special attention to broadening participation of underrepresented user groups and provide advanced support as appropriate and under the guidance of the allocation process. Advanced Scheduling and meta scheduling TeraGrid systems have traditionally been scheduled independently, with each system’s local scheduler optimized to meet the needs of local users. Feedback from TeraGrid users, user surveys, review panels, and the science advisory board, has indicated emerging user needs for D-14 TeraGrid Extension: Bridging to XD coordinated scheduling capabilities. In PY2, our scheduling and metascheduling requirements analysis teams (RATs) identified advance reservation, co-scheduling (aka co-allocation), automatic resource selection (aka metascheduling), and on-demand (aka urgent) computing as the most needed capabilities. We formed a scheduling working group (WG) in late PY2/early PY3. In PY3 and PY4, the WG defined several TeraGrid-wide capability definitions and implementation plans that are now being used to finalize production support in the remainder of PY4. Maintenance of these capabilities is described in §D.5.3. We are currently moving the first three of these capabilities into production: on-demand/urgent computing, advance reservation, and co-scheduling. Automatic resource selection is available, but only for the two IA64 systems at SDSC and NCSA, with another four systems to be added in PY4 and PY5. Although it is not yet clear what the level of demand for these services will be, we have ample evidence that they will be used by some TeraGrid users (such as was described in examples in §D2) for innovative, high-impact scientific explorations. The first two years of use will reveal unanticipated requirements and limitations of the technology. We propose to allow user needs over the next two years of operation to drive the work in this area and to allocate a modest budget to meeting these needs. It seems likely at this time that at least two priorities will be evident in PY6: the need to extend our advanced scheduling capabilities to new resources as they are added, and the need to establish standard mechanisms with peer systems (e.g., OSG, UK National Grid Service, LHC Computing Grid) that allow users to integrate their scientific activities on these systems. The existing IA32-64 architectures (Abe, Lonestar, QueenBee, Steele) that would not continue to be available to TG users outside without this TeraGrid extension will be used to production test these services under load (§D.5.9.1). Advanced Data Services Data requirements of the scientific community have been increasing at a rapid rate, both in size and complexity. With the HPC systems increasing in both capacity and capability, and the generation and use of experimental and sensor data also increasing, this trend is unlikely to change. This means that we must continue TeraGrid’s efforts to provide reliable data transfer, management and archival capabilities. The data team has studied the data movement and management patterns of TeraGrid’s current user community, and developed a data architecture plan that is being implemented by the RPs and the Data working group. Further effort to implement the data architecture and its component pieces will help users with their current concerns and provide an approach that will persist into XD. High-performance data transfers, more sophisticated metadata and data management capabilities, global file systems for data access, and archival policies are all essential parts of the plan, and we will work to integrate them into production systems and operations. A consistent, high-level approach to data movement and management in the TeraGrid is necessary to respond to ongoing feedback from TG users and to support their needs. D.3.1.4 Global Wide Area File Systems Global Wide Area File Systems always rank at the top or near to the top of user requirements within the TeraGrid; significant strides have been made in their implementation, but several more are needed before they can become ubiquitous. We have committed to a project-wide implementation of Lustre-WAN as a wide area file system, available in PY5 at a minimum of three RP sites. The IU Data Capacitor WAN file system (984 TB capacity) is mounted on two resources now and we are continuing efforts to expand the number of production resources with direct access to this file system. Future development plans focus on increasing security and performance through the provision of distributed storage D-15 TeraGrid Extension: Bridging to XD physically located near HPC resources. New effort in the TG Extension provides $100k for additional hardware at PSC, NCSA, IU, NICS, TACC to expand this distributed storage resource, and also provides 0.50 FTE at PSC, NCSA, IU, NICS, TACC, SDSC for support in deployment. This will deploy additional Lustre-WAN disk resources as part of a wide area file system to be available on all possible resources continued in the TG Extension. We will also deploy wide-area file systems on Track 2d and XD/Remote Visualization awardee resources as appropriate. This effort will also support SDSC’s GPFS-WAN (700 TB capacity), which will continue to be available and will support data collections. It may be used within the archival replication project as a wide-area file system or high-speed data cache for transfers. If appropriate, hardware resources could be redirected to participate in a TG-wide Lustre-WAN solution. pNFS is an extension to the NFS standard that allows for wide area parallel file system support using an interoperable standard. If pNFS clients are provided by system vendors, pNFS could obviate issues with licensing and compatibility that currently present an obstacle to global deployment of wide-area file systems. More development and integration with vendors is necessary before pNFS can be seen as a viable technology for production resources within the TeraGrid, but these developments are highly likely to occur with the timeframe of this extension. We will also continue investigating other alternatives (e.g. ReddNet, PetaShare). D.3.1.5 Archive Replication Archival replication services are an area of recognized need, and a separate effort will be undertaken to provide software to support replication of data across multiple TG sites. Ongoing effort will be required, however, to support users and applications accessing the archives and replication services. In addition, management of data and metadata in large data collections, across both online and archive resources, is an area of growing need. The data architecture team will work with the archival replication team to ensure smooth interaction between existing data architecture components and the archival replication service, and to study and document archival practices, patterns and statistics regarding usage by the TG user community. D.3.1.6 Data Movement Performance The data movement performance team has been instrumental in mapping and instrumenting the use of data movement tools across TG resources and from them to external locations. This team is implementing scheduled data movement tools including interfaces to the TG User Portal. After these tools are in place by the end of PY5, we will take advantage of performance and reliability enhancements in data movement technologies into the QA effort. Visualization and Data Analysis Visualization and data analysis services funded by the TeraGrid in PY6 will be focused exclusively on visualization consulting and user support through the deployment and development of tools required by the user community. Both visualization and data analysis at the petascale continue to present significant challenges to the user community and require collaboration with visualization and data analysis experts. Additionally, the need for the deployment of more sophisticated data analysis capabilities is becoming more apparent as shown by user requests. Data analysis often benefits from large shared memory., such as will be available on Pople under this extension. Visualization and data analysis have traditionally relied heavily on the value-added resources and services at RP sites, and these services continue to be a critical need identified by the user community. Building upon the work at the RP sites and the anticipated introduction of two new data and visualization analysis resources, PY6 efforts will continue to focus on an integrated, documented visualization services portfolio created with two goals; 1) to provide the user community with clarity in terms of where to turn for D-16 TeraGrid Extension: Bridging to XD visualization needs; and 2) to effectively define a set of best practices with respect to providing such services, enabling individual campuses to harvest the experience of the TeraGrid RP sites. Additionally, visualization consulting is a growing need for the TG user community, particularly at the high end. We will leverage existing capabilities at the RP sites in addition to the new XD remote visualization resource sites to provide consistent, knowledgeable visualization consulting to the TG user community. D.3.1.7 Visualization Gateway TG Vis gateway development will expand the capabilities and provide the ability for additional services and resources to be included. With community access to the TG Vis Gateway via community allocations and dynamic accounts now available, we will emphasize educating the user community on using of this capability, and providing a uniform interface for visualization and data analysis capabilities. Providing centralized information about and access to such capabilities will benefit users. We will also build upon the work at the RP sites to expose these resources and services through the TG Vis Gateway. Science Gateways Gateways provide community-designed interfaces to TeraGrid resources, extending the command line experience to include access to datasets, community collaboration tools, visualization capabilities, and more. TeraGrid provides resources and support for 35 such gateways with additional gateways anticipated. Section D.2 above illustrates the transformative impact that TeraGrid gateways have already made on computational science across multiple domains: of the 15 examples described there, nine science programs (SCEC, SIDGrid, NEES, NSTG, GridChem, Robetta, GIScience, nanoHUB and LEAD) operate and develop gateways. They allow researchers, educators and students in Geosciences, Social Sciences, Astronomy, Structural Engineering, Neutron Science, Chemistry, Biosciences and Nanotechnology to benefit from leading-edge resources without having to master the complexities of programming, adapting, testing and running leading-edge applications. The Science Gateways program works to identify common needs across projects and work with the other TG Areas to prioritize meeting these needs. Goals for PY6 include a smoothly functioning, flexible and effective gateway targeted support program, streamlined access to community accounts and production use of attribute-based authentication. D.3.1.8 Gateway Targeted Support Activities The gateway targeted support program, perhaps the most successful part of the gateway program, provides assistance to developers wishing to integrate TeraGrid resources into their gateways. Targeted support is available to any researcher, and requests are submitted through the TeraGrid allocation process. As diverse requests are received,a team of staff membersis flexible and ready to support approved requests. Requests can come from any discipline and can vary widely between gateways. One gateway may be interested in adding fault tolerance to a complex, existing workflow. Another may have not used Figure 2: Southern California hazard map, showing probability of ground motion any grid computing software previously and exceeding 0.1g in next 50 years. needs help getting started. A third may be interested in using sophisticated metascheduling D-17 TeraGrid Extension: Bridging to XD techniques. Outreach will be conducted to make sure that underrepresented communities are aware of the targeted support program. PY6 targeted support projects will be chosen through the TeraGrid’s planning process which starts with an articulation of objectives to reflect both the progress achieved in PY5 and the need for a smooth transition to XD. To illustrate the type of projects included in targeted support and to describe the work upon which PY6 activities will build, we describe here some of the targeted support projects planned for PY5: Assist the GridChem gateway in the areas of common chemistry software access across RP sites, data management, improved workflows, visualization and scheduling. Assist the PolarGrid team with TeraGrid integration. May include realtime processing of sensor data, support for parallel simulations, GIS integration and EOT components. Prototype creation of an OSG cloud on TeraGrid resources via NIMBUS. Work with OSG science communities to resolve issues. Augment SIDGrid with scheduling enhancements, improved security models for community accounts, data sharing capabilities and workflow upgrades. Lessons learned will be documented for other gateways and projects. Develop and enhance the simple gateway framework SimpleGrid. Within this effort, we plan to augment online training service for building new science gateways, develop prototyping service to support virtualized access to TeraGrid, develop a streamlined packaging service for new gateway deployment, develop a user-level TeraGrid usage service within SimpleGrid based on the community account model and attributes-based security services, work with potential new communities to improve the usability and documentation of the proposed gateway support services, and conduct education and outreach work using the SimpleGrid online training service. Adapt the Earth System Sciences to use the TeraGrid via a semantically enabled environment that includes modeling, simulated and observed data holdings, and visualization and analysis for climate as well as related domains. Build upon synergistic community efforts including the Earth System Grid (ESG), Earth System Curator (ESC), Earth System Modeling Framework (ESMF), the Community Climate System Model (CCSM) Climate Portal (developed at Purdue University), and NCAR’s Science Gateway Framework (SGF) development effort. Extend the Earth System Grid-Curator (ESGC) Science Gateway so that Community Climate System Model runs can be initiated on TeraGrid. Extend Computational Infrastructure for Geodynamics (CIG) gateway to support running parameter sweeps through regions of the input parameter space on TeraGrid. For example, the SPECFEM3D code computes a simulation of surface ground motion at real-world seismological recording stations according to a whole-earth model of seismological wave propagation. Multiple parameter sweep runs produce 'synthetic seismograms' that are compared with measured ground motions. We do not know yet which PY6 projects we will select, but some groups who have expressed interest in the gateway program with whom we have not yet worked extensively include: Center for Genomic Sciences (CGS), Allegheny-Singer Research Institute, Allegheny General Hospital is interested in using the TeraGrid for genome sequencing via a pyrosequencing platform from Roche. Computing would run on the TeraGrid rather than on local clusters that are required by the Roche platform now and seen as a barrier to entry for some users. D-18 TeraGrid Extension: Bridging to XD The Center for Analytical Ultracentrifugation of Macromolecular Assemblies, University of Texas Health Science Center at San Antonio runs a centrifuge and maintains analysis software. They would like to port the analysis software to the TeraGrid and incorporate access into a gateway. The director of Bioinformatics Software at the J. Craig Venter Institute is interested in developing a portal to National Institute of Allergy and Infectious Diseases (NIAID) Bioinformatics Resource Centers. San Diego State University (SDSU) is interested in developing a TeraGrid Gateway for a NASA proposal entitled “Spatial Decision Support System for Wildfire Emergency Response and Evacuation”. The gateway would automate the data collection, data input formatting, GIS model processing, and rendering of model results on 2D maps and 3D globes and run the FARSITE (Fire Area Simulator) code developed by the US Forest Service. CIPRES (Cyberinfrastructure for Phylogenetic Research) is interested in incorporating TeraGrid resources into their portal in order to serve an increasing number of researchers. The minimally-funded gateway component of the TeraGrid Pathways program could be expanded via a targeted support project. SDSU is also interested in developing a TeraGrid gateway to provide a Web-enhanced Geospatial Technology (WGT) Education program through the geospatial cyberinfrastructure and virtual globes. High school students at 5 schools would be involved in gateway development. D.3.1.9 Gateway Support Services In addition to supporting individual gateway projects, TeraGrid staff provide and develop general services that benefit all projects, including gateways. These activities include helpdesk support (answering user questions, routing user requests to appropriate gateway contacts, and tracking user responses), documentation, providing relevant input for the TeraGrid Knowledgebase, SimpleGrid for basic gateway development and teaching, gateway hosting services, a gateway software registry, and security tools (including the Community Shell, credential management strategies, and attribute-based authentication). While community accounts increase access, they also obscure the number of researchers using the account and therefore using the TeraGrid. In order to capture this information automatically, in PY5 we are implementing attribute-based authentication, through the use of GridShib SAML tools. This allows gateways to send additional attributes via the credentials used to submit a job. These attributes are stored in the TeraGrid central database, allowing TeraGrid to query the database for the number of end users of each gateway using community accounts. Additional capabilities include the ability to blacklist individual gateway users or IPs so the gateway can continue to operate in the event of a security breach. TeraGrid can also provide per-user accounting information for gateways. GridShib SAML tools and GridShib for Globus Toolkit have been released for the CTSS science gateway capability kit. The release includes extensive documentation for gateway developers and resource providers. In PY6, we will standardize the implementation and documentation of community accounts across the RPs. Maintaining and updating these standards will make the integration of new systems into TeraGrid straightforward, which directly supports gateways in their use of community accounts. D-19 TeraGrid Extension: Bridging to XD D.4 Supporting the User Community The TeraGrid user community as a whole, including the users contributing to the transformative science examples in §D2, depends on and benefits tremendously from the range of support services that TeraGrid provides. In the 2008 TeraGrid user survey, “the helpfulness of TeraGrid user support staff” (84%), and “the promptness of user support ticket resolution” (82%) received the highest satisfaction ratings of all TeraGrid resources. Transformative science on the TeraGrid is possible due to the resources and services working together in concert, which requires a coordinated user support system comprised of centralized mechanisms for user access, the TeraGrid-wide allocations management process, a comprehensive user information infrastructure, the production of user information content, a frontline user support system and user training efforts. Each of these functions supports TeraGrid’s focus on delivering deep, wide, and open cyberinfrastructure to address the diverse user needs and requirements. We propose to continue and further improve this user support system, which requires interlocking activities from several project areas: user information and access environment (§D.4.1); user authentication and allocations (§D.4.2); frontline user support (§D.4.3) and training (§D.4.4), as well as the advanced support capabilities proposed in section §D.3 above. All of these activities will continue to be coordinated by the User Interaction Council (UIC) for day-to-day collaboration among the Area Directors, with the GIG Director of Science participating in the UIC. This interplay of strategic and operational perspectives will be essential in ensuring continued user success as the resource mix changes and the TeraGrid program transitions to the XD awardee(s). The User Facing Projects and Core Services (UFP) area oversees the activities described in sections §D.4.1 and §D.4.2 below; the User Services area coordinates the activities of Frontline User Support described in section §D.4.3; multiple areas (User Services, Advanced User Services, and the Education, Outreach and Training) are working in unison to coordinate, develop and deliver HPC training on topics requested by users. User Information and Access Environment User access to the resources at RP sites is supported through a coordinated environment of user information and remote access capabilities. This objective ensures that users are provided with current, accurate information from across the TeraGrid in a dynamic environment of resources, software and services. Building on a common Internet backend infrastructure, the UFP team maintains and updates the TeraGrid web site, the TeraGrid User Portal (TGUP), and the KnowledgeBase. In 2008, these sites delivered more than half a million web, portal, and KnowledgeBase hits each month. The TGUP is the central user environment that allows users to access and use resources across RP sites. The TGUP provides single-sign-on capability for RP resources, a multi-site file manager, remote visualization, queue prediction services, and training events and resources. In 2009, the portal plans to expand its interactive services by deploying job submission and metascheduling capabilities. Furthermore, the TGUP plans to expand its customization features to give users a personalized TeraGrid experience that caters to their requirements and scientific goals. This includes presenting information in domain views, listing domain-related software, enabling user forums, and allowing users to share information with other TeraGrid users in their field of science. To help individual users as well as the providers of community gateways, UFP develops and operates a suite of resource and software catalogs, system monitors, and TeraGrid’s central user news service. Such services are essential to providing up-to-the-minute information about a dynamic resource environment. UFP services, such as the Resource Description Repository, D-20 TeraGrid Extension: Bridging to XD leverage TeraGrid’s investment in Information Services wherever possible to minimize the RP effort needed to integrate resources. The team also produces and delivers central TeraGrid-wide documentation from a central content management system and provides the Knowledgebase to provide answers to frequently asked questions. The UFP team also maintains processes to provide quality assurance to the user information we deliver. This includes managing web pages, posting new and updated documentation, working with the External Relations group and all relevant subject-matter experts, and continually developing and updating Knowledgebase articles. During the TeraGrid Extension period, we will continue to update and enhance the current set of user access and information offerings, prioritizing based on user requests and the evolving TeraGrid resource environment. User Authentication and Allocations The UFP team operates and manages the procedures and processes—adapting and updating its services to evolving TeraGrid policies as necessary—for bringing users into the TeraGrid environment and establishing their identity; and making allocations and authorization decisions for use of TeraGrid resources. During this extension to TeraGrid, these procedures and processes will need to support users through the changes to the TeraGrid resource portfolio resulting from the transition to the XD awardee(s). By providing a common access and authentication point, UFP supports TeraGrid's common user environment, simplifies multi-site access and usage, and hides the complexity of working with multiple RP sites through such capabilities as single sign-on and Shibboleth integration. The integration of the community-adopted Shibboleth will allow TeraGrid to scale to greater numbers of users with the same staffing levels and permit users to authenticate once to access both TeraGrid and local campus resources. The central authorization and allocation mechanisms supported by UFP make cross-site activities possible with minimal effort, make it easier for PIs to share allocations with students and colleagues, eliminate duplication of effort among RPs, and reduce RP costs. Through the TGUP, a user will create his or her TeraGrid identity and authenticate using either TeraGrid- or campus-provided credentials. Once a TeraGrid identity is established, any eligible user can then request allocations (as the PI on a TeraGrid project) or be authorized to use resources as part of an existing project. In 2008, current UFP processes added 1,862 new users to the TeraGrid community (148 more than in 2007), and the TGUP, web site, and Knowledgebase recorded thousands of unique visitors each month. The TeraGrid allocations processes are a crucial operational function within UFP. In particular, the UFP area implements the TeraGrid policies for accepting, reviewing, and deciding requests for Startup, Education, Research and ASTA allocations. These procedures include managing the quarterly meetings of the TeraGrid Resource Allocations Committee (TRAC), and coordinating an impartial, multidisciplinary panel of nearly 40 computational experts. To ensure appropriate and efficient use of resources, the TRAC reviews Research and ASTA requests and recommends allocation amounts for PIs who wish to use significant fractions of the available resources. In 2008, this review process covered more than 300 requests for hundreds of millions of HPC core-hours and about fifty ASTA projects. In addition to the quarterly TRAC process, the UFP team is responsible for the ongoing processing of Startup and Education requests, Research project supplements and TRAC appeals, as well as extensions, transfers, and advances. More than 750 Startup and Education requests were submitted and processed in 2008. D-21 TeraGrid Extension: Bridging to XD During the TeraGrid Extension period, we will continue to develop improvements to the authentication and allocations interfaces and processes. These will encompass enhancements to the submission interface of POPS (the System for TeraGrid Allocation Requests) based on user feedback and policy changes, further integration of POPS and TGUP, and reducing the time it takes from a user’s first encounter with TeraGrid to his or her first access to resources. Frontline User Support We propose to continue and further improve the frontline user support structure that has made the TeraGrid a successful enabler of breakthrough science. This will comprise the TeraGrid Operations Center (TOC) at NCSA and the user services working group, which assembles user consulting staff from all the RP sites under the leadership of the Area Director for User Support. Users will submit problem reports to the TOC via email to help@teragrid.org, by web form from the TeraGrid User Portal, or via phone (866.907.2383). Working 24/7, the TOC will create a trouble ticket for each problem reported, and track its resolution until it is closed. The user will be automatically informed that a ticket has been opened and advised of the next steps. If a ticket cannot be resolved within one hour at the TOC itself, it is assigned to a member of the user services working group, who begins by discussing the matter with the user. The consultant may request the assistance of other members of the working group, advanced support staff, systems, or vendor experts. The immediate goal is to ensure that the user can resume his or her scientific work as soon as possible, even if addressing the root cause requires a longer-term effort. When a proposed root-cause solution becomes available, we contact the affected users again and request their participation in its testing. Strategies that are identified that will benefit other users are incorporated into the documentation, Knowledge Base and training materials to benefit all users. TeraGrid frontline support will also continue to take a personal, proactive approach to preventing issues from arising in the first place, and to improve the promptness and quality of ticket resolution. This will done by continuing the User Champions program, in which RP consultants are assigned to each TRAC award by discussion in the user services working group, taking into account the distribution of an allocation across RP sites and machines, and the affinity between the group and the consultants based on expertise, previous history, and institutional proximity. The assigned consultant contacts the user group as their champion within the TeraGrid, and seeks to learn about their plans and issues. We will continue to leverage the EOT area's Campus Champions program to fulfill this same contact role with respect to users on their campuses, especially for Startup and Education grants. Campus Champions are enrolled as members of the user services working group, and thus are being trained to become "on site consultants" extending the reach of TeraGrid support. We propose user engagement and sharing and maintaining best practices as the ongoing focus of user support coordination. This will allow us to effectively assist the user community in the transition to a new TeraGrid resource mix and organizational structure through the XD program. D.4.1.1 User Engagement The user support team will provide the TeraGrid with ongoing feedback by means of surveys as well as day-to-day personal interaction. The 2011 TeraGrid user survey will be designed and administered by a professional evaluator selected by the GIG. Topics to be included in the survey, the population to be surveyed, and the analysis of the results will be iterated between the evaluator and the TeraGrid ADs, working groups, and Forum, with feedback from the SAB, with the US area director functioning as the process driver. The final report on the 2011 user survey will be complete by March 15, 2011. D-22 TeraGrid Extension: Bridging to XD Personal interaction between users and the TeraGrid consultants will continue to be essential in providing us with feedback on a day-to-day basis. This process will be coordinated in the user services working group, via the User Champions and Campus Champions programs. The nature of the problems encountered will inform the selection of Advanced Support for Projects activities (§D.3.1.2). The Campus Champions programs will be employed to enlist appropriate users as testers for proposed new TeraGrid resources and CTSS capabilities that specifically address these users' priority needs and interests. In particular, we will support the Software Integration (§D.5.1), Quality Assurance (§D.5.6) and Common User Environment (§D.5.7) teams' work. We will work with the UFP area to realize the potential of social networking mechanisms for user engagement. Our experiences will populate the TeraGrid repository documenting user suggestions obtained by various methods, and how they are followed up. D.4.1.2 Share and Maintain Best Practices for Ticket Resolution In the user services working group, the US area director and coordinators will continue to focus on helping the consultants at all the RPs to ensure that the time to suggesting a solution to the user is minimized, and that progress in resolving a ticket is communicated to the user at least once a week. The discussion of pending tickets and lessons learned from recently closed ones will continue to be a standing item at every meeting of the working group. The working document outlining Ticket Resolution Guidelines will continue to be refined based on the real life operational experiences encountered, with the ever more complex user workload and TeraGrid resource menu. The guidelines provide for lessons learned from each problem to be fed into the TeraGrid's documentation, training, and user feedback processing systems. They show how to recognize user problems that may require advanced support and how to help the user apply for advanced support. Training The training goal is to prepare users to make effective use of the TeraGrid resources and services to advance scientific discovery. The training objectives include: Regular assessment of users needs and requirements Development of HPC training materials that allow the research community to make effective use of current and emerging TeraGrid resources and services Delivery of HPC training content through live, synchronous and asynchronous mechanisms to reach current and potential users of TeraGrid across the country Providing high quality reviewed HPC learning materials Leveraging the work of others to avoid duplication of effort The EOT team in collaboration with AUS and User Services conducts an annual HPC training survey, separate from the annual TeraGrid User Survey, to assess community needs for training in more depth. There will also be surveys of participants during each training session. Survey results are used to identify areas for improvement and to identify topics for new content development. The training that is offered in response to the identified needs will focus on expanding the learning resources and opportunities for current and potential members of the TeraGrid user community by providing a broad range of live, synchronous and asynchronous training opportunities. The topics will span the range from introductory to advanced HPC topics, with an emphasis on petascale computing. D-23 TeraGrid Extension: Bridging to XD While continuing to deliver the training content that is requested by users that exists, the TeraGrid will continue to develop and deliver new HPC training content to address community needs for making effective use of TeraGrid resources and services. The development efforts will involve multiple working groups as appropriate including the User Services, AUS, Science Gateways, and DVI teams. The training teams will build on the lessons learned and successes from past efforts to make more training available through synchronous delivery mechanisms to reach more users across the country. There will be an increased level of effort in PY6 directed towards accelerating the pace of making more quality training content available via asynchronous tutorials. The team will augment its effort from PY5 with .2 FTE, 2 graduate and 3 undergraduate students to develop the on-line tutorials in collaboration with the AUS ASEOT staff. The training materials will be reviewed to ensure that they are of the highest quality, before they are made available to the community through HPC University for broad dissemination. The quality review team will be augmented in PY6 by .25 FTE and 1 graduate student to review submissions to the HPC University to ensure that all of the materials made available are of the highest quality. The training team will work with external organizations to identify existing training materials to add to the HPC University portal, and to avoid duplication of effort in developing new content. HPC University will expand to include reference materials including books and journals, computational science competencies, and a complete calendar of events The EOT team will document the challenges, effective strategies, and lessons learned from the efforts to date to share with the XD awardee(s). D.5 Integrated Operations of TeraGrid The integrated operations of TeraGrid encompasses a range of activities spanning the software integration and support, operational responsibilities across the project and at the Resource Provider sites, and efforts to maintain quality, usability and security of the distributed environment for the user community. These are activities found at any computational facility, but in TeraGrid are distributed and coordinated across the breath of the project in order to provide users with a coherent view of a collection of resources beyond what any single facility could offer. Specific activities include the 7x24 TeraGrid Operations Center (TOC), networking interconnect between the RP sites, providing phone and email user support and issue tracking, resource and service monitoring, user management and authentication, production security and incident response, monitoring and instrumentation, and the integration and maintenance of a common software state and consistent computing environment. In PY6, TeraGrid will continue to maintain these activities and make advancements as described in the subsequent section. Our focus on the direct operational aspects of TeraGrid is important for the science community. Although TeraGrid resources are specialized for particular tasks, users frequently make use of more than one resource or migrate over time from one resource to another. A sense of common system design, operation, and user support is very important for TeraGrid users. The network provides capacity well beyond what users would have available at their home institutions and new security services are rapidly bringing us to the point where users will be able to simply use certificates across administrative domains using gateways, portals or grid applications. Packaging and maintaining CTSS Kits Software components are a critical element of TeraGrid’s common user environment. Significant effort is required to satisfy the critical user need for uniform interfaces in the face of great diversity of hardware/OS platforms on TeraGrid and the ongoing discovery of bugs and security D-24 TeraGrid Extension: Bridging to XD flaws. The software packaging team generates: (1) rebuilt software components for TeraGrid resources to address security vulnerabilities and functionality issues; (2) new builds of software components across all TeraGrid resources to implement new CTSS kits; and (3) new builds of software components to allow their deployment and use on new TeraGrid resources. This work is strictly demand-driven. During this project period we will add a Track 2d resource, XD visualization resource(s), and new data archive systems. The packaging team reuses and contributes to the NSF OCI Virtual Data Toolkit (VDT) production effort. This team also responds to help desk tickets concerning existing CTSS capability kits and assists both resource providers and software providers with debugging software issues, including but not limited to defects. Information Services TeraGrid’s integrated information service (IIS) is the means by which TeraGrid resource providers publicize availability of their services, including compute queues, software services, local HPC software, data collections, and science gateways. By the end of TeraGrid’s PY5, most of the descriptive data about TeraGrid that is (or formerly was) stored in a myriad independently operated databases will be accessible in one place via the IIS. The IIS combines distributed publishing with centralized aggregation: each data provider publishes its own data independently of others, while users see a coherent combined view of all data. The IIS is used throughout the TeraGrid system—in user documentation, automated verification and validation systems, automatic resource selection tools, and even in project plans—to provide up-to-date views of system capabilities and their status. During this project period, the IIS will integrate a new Track 2d resource, new XD visualization resource(s), and possible new data archive systems. Several new capabilities will also be tracked by IIS, including WAN file systems and advanced scheduling capabilities. We anticipate significant growth in the use of the IIS—both by humans and by automated systems—that may require capacity/scalability improvements for the central indices. Finally, the IIS will be prepared for transition to the new XD CMS awardee. Supporting Software Integration and Information Services Several advanced user capabilities on TeraGrid rely on centralized services for their day-to-day operation. These include: automatic resource selection, co-allocation, queue prediction, ondemand/urgent computation, the integrated information service (IIS), and our multi-platform software build and test capability. We will maintain these centralized services and ensure their high availability (99.5%) to the TeraGrid user community. High availability requires redundant servers in continuous operation in distributed locations with a design that includes automatic, user-transparent failover. We are able to provide this at a low cost using virtual machine (VM) hosting technology at multiple RP and commercial locations and a dynamic DNS system operated by the TeraGrid operations team. Networking The goal of the TeraGrid network is to facilitate high-performance data movement between the TeraGrid Resource Provider (RP) sites. As such, this network is exclusive to TeraGrid applications, such as file access/transfer via Global File Systems, data archive, and GridFTP. Users at non-TeraGrid institutions access TeraGrid resources through the site’s normal research and education networks. The TeraGrid network connects all TeraGrid RP sites and resources at 10 Gb/s or more. The backbone network is comprised of hub routers in Chicago, Denver and Los Angeles that are maintained by the GIG. The three routers are connected with two10 GB/s links—one primary and D-25 TeraGrid Extension: Bridging to XD one backup. The configuration provides for redundancy in case of circuit failures. The RPs connect to one of these hub routers, and maintain local site routers to connect to their local network and resources. In PY6, the TeraGrid networking group will continue to operate the TeraGrid network in its current configuration, which includes the maintenance contracts for the backbone network hardware. The working group will continue to provide the same support it has for the first five years of the project, which includes troubleshooting, performance monitoring, and tuning. In addition, this project will fund connectivity for sites with computational resources not provided under Track 2. These sites are LONI/LSU, SDSC, UI, Purdue, ORNL, and PSC. PSC’s funding will be for three months of connectivity support for Pople in advance of their Track 2 system coming online. Security Incident response Security of resources and data is a top priority for the TeraGrid partnership. The TeraGrid Incident Response (IR) team will continue to operate, coordinating and tracking incident information at the RP sites. The IR team has members from all sites and communicates and coordinates via weekly conference calls. The team develops and executes response plans for current threats and coordinates reporting to NSF regarding security events. The GIG will fund sites providing resources not funded by Track 2 to provide security for those resources, including day-to-day security maintenance and incident response. Track 2 sites will provide for their security from their operational awards. User-Facing Security Services The TeraGrid provides a single sign-on mechanism to its user community, giving them a standard method for authenticating once to gain access any TeraGrid resources to which they have access. This service depends on a set of centralized, core services including a mechanism for obtaining X.509 credentials for PKI authentication, a java-based PKI-enabled SSH application in the TeraGrid User Portal (TGUP), a provision for single sign-on across resources provided by the MyProxy service, and the Kerberos realm for sign-on access to the TGUP. These services will be supported and maintained during PY6 in order to continue to facilitate simplified authentication for TeraGrid users. Additional PY6 activities will include supporting the advanced access services for science gateways (the community accounts and Science Gateway capability kit described in §D.3.5.2) and supporting the Shibboleth capability integrated into the TeraGrid User Portal (§D.4.2). We will also continue to advance these services by providing for integration with the instrumentation work (§D.5.8.3) to better track and analyze usage and continue to expand the user base of these services in preparation for XD. Quality Assurance In mid-2008, the TeraGrid started a Quality Assurance (QA) group. This group came about as a result of unanticipated issues associated with individual users and science gateways performing complex problems using work flows and one or more services spanning multiple TeraGrid resources. The reliability and robustness of some of the services under certain loads were found to need improvement. In order to investigate these conditions, collaboration among software developers, RP site system administrators, and end users was initiated. In PY6, the QA group will continue to monitor and report on TeraGrid services. It will function as a semi-independent evaluator for the project. This activity will assist with the start of the PY6 TAIS program. D-26 TeraGrid Extension: Bridging to XD Common User Environment Users should be able to move between systems with relative ease. This is difficult to achieve, however, since it requires a high degree of coordination between sites with diverse resources. Furthermore, diversity of resources is a strength of the TeraGrid; imposing unnecessary uniformity can be an obstacle to scaling and to using each resource's specific abilities to the fullest. In 2008, the Common User Environment (CUE) group was established as a forum for strengthening TeraGrid’s common environment efforts and to strike the right balance of commonality and diversity across the project’s resources. In PY6, the CUE group will continue to work with TeraGrid operations and the QA groups to establish and refine common elements and evaluate their effectiveness for the user community. Operational Services D.5.1.1 TOC Services The TeraGrid Operations Center (TOC) will continue to provide 24x7 help desk services for the user community. The TOC is accessible via toll-free telephone, email and the web and acts as a triage center for user issues. As an initial global point of contact for the TeraGrid community, the TOC solves problems, connects users to groups and individuals for problem resolution and maintains the TeraGrid Ticket System (TTS). The TTS is used both to ensure that users reporting issues receive appropriate follow up and to collect data on the types of issues the users are facing in order to better focus project support resources. D.5.1.2 UFP Operational Infrastructure and RP Integration The User-Facing Projects (UFP) team operates a suite of services for providing users access to TeraGrid resources and information. This set of services is geographically distributed and encompasses the: TeraGrid User Portal TeraGrid Web Site TeraGrid Wiki, and Content Management System, critical for internal project communications POPS, the system for TeraGrid allocation requests TeraGrid Central Database (TGCDB) and Account Management Information Exchange (AMIE) servers for accounting, allocations, and RP integration Resource Description Repository TeraGrid Knowledgebase TeraGrid allocations and accounting monitoring tools Suite of resource catalogs, monitors, and news applications In PY6, these services will continue to be operated and coordinated as production services by the UFP team. UFP strives for a better than 99% uptime for all of these components to ensure a productive and satisfying user experience. D.5.1.3 Operational Instrumentation (device tracking) The TeraGrid developed and supports a suite of operational instrumentation software that is used to monitor grid and network usage. In PY6, this instrumentation will continue to be developed to provide better integration of the different instrument platforms to simplify reporting and provide integrated data views for the user community. New resources will be incorporated, including LONI’s final network connection and Track 2c and 2d platform monitoring. D-27 TeraGrid Extension: Bridging to XD In order to facilitate adoption in the XD program and benefit the broader community, the reporting system will be released as an open source tool for use by other organizations utilizing the Globus monitoring system. D.5.1.4 Inca Monitoring Inca provides monitoring of TeraGrid resources and services with the goal of identifying problems for correction before they hamper users. The Inca team at SDSC who developed the software will continue to manage and maintain and monitor its deployment on TeraGrid, including writing and updating Inca reporters (test scripts), configuring and deploying reporters to resources, archiving test results in a Postgres database, and displaying and analyzing reporter data in Web status pages. The Inca team will work with administrators to troubleshoot detected failures on their resources and make improvements to existing tests and/or their configuration on resources. In addition, we plan to write or wrap any new tests identified by TeraGrid working groups or CTSS kit administrators and deploy them to TeraGrid resources. The team will modify Web status pages as CTSS and other working group requirements change. SDSC will continue to upgrade the Inca deployment on TeraGrid with new versions of Inca (as new features are often driven by TeraGrid) and optimize performance as needed. RP Operations In developing plans for this proposal, the TeraGrid team clearly needed to take a strategic view on how best to allocate lesser funds than have been available to this program to date. With respect to considering current resources at RP sites, it was clear that we could not simply continue “business as usual.” Resources to be continued must provide a clearly defined benefit to the user community either through direct provision of important capabilities or by providing a resource for developing/enabling important new capabilities. With this in mind we came to consensus on a subset of resources to continue to support. D.5.1.5 Compute Resources Millions of NUs While it is clear that the dearth of computational resources curbed the growth curve of use by the community, the deployment of Ranger and subsequently Kraken has spurred a new surge in requests and usage from the 100,000 community. As shown in Figure 3 the Requested NU's growth in requests and awards of Awarded NU's resources have already matched the Available NU's currently available resources and Available NU's (Projected) 10,000 given that there is little growth in the available resources, even when the Track 2c systems becomes available some time in 1H2010, the user 1,000 demand clearly outstrips the availability of new resources. Still, given the budget available, the ratio of impact to cost was considered. 100 During the TeraGrid Extension period, we will retain the four primary IA32-64 cluster resources shown in Table 1. While these clusters will provide Figure 3: Requested, Allocated and Available Resources capacity (collectively approximately for TeraGrid Large Resources (BigBen, Abe, Ranger, half of Ranger), they will be focused Kraken) on supporting four additional efforts: D-28 TeraGrid Extension: Bridging to XD Large scale Peak interactive and onSystem Performance Memory Nodes Disk Manufacturer demand (including Abe 90 TF 14.4 TB 1200 400 TB Dell science gateway) use. We have been Lonestar 62 TF 11.6 TB 1460 107 TB Dell given clear indications Steele 66 TF 15.7 TB 893 130 TB Dell from the user community, the QueenBee 51 TF 5.3 TB 668 192 TB Dell Science Advisory Table 1: TeraGrid IA32-64 Cluster Systems Board and review panels more effort is needed in this area. Often researchers need an interactive resource in order to be able to effectively develop models and debug applications at scale. In some cases this will be in preparation for longer-running execution on Ranger, Kraken or other large-scale system. In other cases it is the best mode of use to conduct science. Further, many science gateways need access to resources with short response times to provide a useful experience for the gateway users. We will make use of reservations and pre-emptive scheduling to satisfy the needs of such gateways. Transition platform to Track 2 systems: These systems will provide a transition platform for those coming from a university- or departmental-level resource and moving out into the larger national CI . Typically such researchers are accustomed to using an Intel-based cluster and these resources will provide a familiar platform with which to expand their usage and to work on scalability and related issues. Researchers will not be restricted to taking this path and could jump straight to the Track 2 systems, but many have asked for this type of capability. By making use of these platforms in this way, we also alleviate the pressure of smaller jobs on the larger systems that have been optimized in their configuration and operational policies to favor highly scalable applications. Metascheduling and Job Affinity: These resources will have the metascheduling CTSS Kit installed and will be allocated as a single resource. Given that there is some variation amongst these systems (e.g. Steele has a mixture of GigE and high-performance interconnects, Lonestar is configured to support more memory bandwidth per CPU core), we will preferentially schedule jobs needing certain characteristics to the appropriate particular resources. This will maximize the efficiency and effectiveness of the collective resource. Support for OSG Jobs: As noted in §D.X.Y, there have been effort to further develop the relationship between TeraGrid and OSG. As part of our work during the TeraGrid Extension period, we will support running of “traditional” OSG jobs (high-throughput, single node execution) in addition to our efforts to support the less common parallel jobs from OSG users. These will also support work with OSG to not only support running traditional OSG-style jobs (i.e. single node execution) on TG resources. These jobs at a minimum can backfill the schedule of jobs across the set of resources, but we will also want to allow them to have “reasonable” priority, as opposed to how low-level parallel jobs are typically handled by scheduling policies on large systems today. Making use of the job affinity scheduling already mentioned, we can schedule these jobs to appropriate resources (e.g. the GigE connected portions of Steele). D.5.1.5.1 Unique Computing Resource The Lincoln cluster provides a unique GPU-based computing resource at scale. With 192 compute nodes and 96 S1070 Tesla units, this system represents the first GPU-based resource at scale to be available to the academic research community. Initial allocation requests have already overwhelmed this machine and early applications work has shown it to be effective for a D-29 TeraGrid Extension: Bridging to XD subset of important applications (NAMD, WRF …). While it will not be easily used for a broad range of applications, it will provide a powerful capability for a set of important applications. D.5.1.6 Supporting Virtual Machines An emerging need and very interesting area for investigation and evaluation is the use of VMs to support scientific calculations. There are some groups doing this now and Quarry at IU already provides a VM hosting service that is increasingly widely used and unique within the TeraGrid. (Currently Quarry supports more than 18 VMs for 16 distinct users, many of which host gateway front-end services.) This also has connections to supporting OSG users and we should have an effort in this area. I believe this is another viable usage modality for the four cluster resources noted above along with Quarry at IU. (7.1 TF , 112 HS21 Blades in IBM e1350 BladeCenter Cluster with 266 TB GPFS disk D.5.1.7 Supporting the Track 2c Transition PSC's Pople (768 processor, Altix 4700, 1.5 TB shared memory) together with Cobalt at NCSA, represent the large shared memory resources in the TeraGrid. They are in great demand, and consistently oversubscribed at TRAC meetings. PSC has exploited the availability of shared memory resources to attract new communities to the TeraGrid, including researchers in game theory, machine translation, parallel Matlab users, etc. The Track 2c system will deliver substantially more shared memory resources to the national community. But since the onset of the Track 2c proposal will be somewhat delayed compared to what was originally proposed, funds are requested for a three month period of Pople operation in PY6 to assure continued production access to these valuable resources. D.6 Education, Outreach, Collaboration, and Partnerships Work in education, outreach, collaboration, and partnerships is driven by both community requirements and the desire to advance the science, technology, engineering and mathematics (STEM) fields of education and research. TeraGrid regularly assesses requirements and needs in these areas through the annual TeraGrid User Survey, an annual HPC training and education survey, surveys completed at the end of training and education events throughout the year, interviews and discussions with community members, discussions with the Science Advisory Board (SAB), and discussions with our external partners. TeraGrid’s Education, Outreach, and Training (EOT) area seeks to engage and retain larger and more diverse communities in advancing scientific discovery, emphasizing underrepresented communities, including race, gender, disability, discipline, and institution. EOT will continue to build strong internal and external partnerships, leveraging opportunities to offer the best possible HPC learning and workforce development programs, and increasing the number of well-prepared STEM researchers and educators. EOT will continue to conduct formative and summative evaluations of all programs and activities. The evaluations allow TeraGrid to improve the offerings to best address community needs and requirements, to identify best practices, and to identify transformative impact among the target communities. For PY6, the TeraGrid Forum has determined that an increased level of EOT and ER effort above the PY5 level of effort is necessary to further the goals of TeraGrid, and those areas of increased emphasis are highlighted in section D.4.4 and the remainder of this section. The EOT and ER teams will work closely with the TeraGrid Forum and the TeraGrid ADs to plan this increased level of work, including the relevant WBS elements, scopes of work, and budgets, to be shared among the GIG and the RPs using the same mechanisms and timelines used to develop similar details for other TeraGrid activities. The plans will be vetted with the SAB prior to being finalized. D-30 TeraGrid Extension: Bridging to XD In PY6, we are planning an increased level of support to involve undergraduate and graduate students. Through these positions and internships, we will mentor these students to encourage them to pursue STEM education and careers. Every student will be provided with travel support to attend the TeraGrid Conference, where they can learn from and share with other students and other conference attendees. The students will be encouraged to submit papers and posters and to enter student competitions to showcase their knowledge and skills. All EOT activities in PY6 will take into account the need to transition from TeraGrid to XD, and the EOT team will document all activities in preparation for hand-off to the XD awardees. Education TeraGrid has established a strong foundation in learning and workforce development efforts, which are focused around computational thinking, computational science, and quantitative reasoning skills, to motivate and prepare larger and more diverse generations to pursue advanced studies and professional careers in STEM fields. RPs have led, supported, and directly contributed to K-12, undergraduate, and graduate education programs across the country. Activities focus on: Providing professional development for K-12 teachers and undergraduate faculty; Supporting curriculum development efforts by K-12 teachers and undergraduate faculty; Collecting and disseminating high-quality reviewed curricular materials, resources, and activities for broad dissemination and use; and Engaging students to excite, motivate, and retain them in STEM careers. The education team will provide professional development and support educators developing computational science and HPC curriculum materials through local, regional, and national programs and through the 5 year SC07-SC11 Education Program. Workshops, institutes and tutorials will be offered to engage and support teachers and faculty throughout the year. Computational science and HPC curricular materials developed by educators will be reviewed and disseminated through the Computational Science Education Reference Desk, a Pathways project of the National Science Digital Library. TeraGrid will provide students with internships, research experiences, professional development, competitions, and numerous learning opportunities, to recruit, excite and motivate many more students to pursue STEM education and STEM careers. Particular emphasis will be placed on engaging under-represented students. The internships and research experiences will include summer experiences and year-longyearlong involvement at RPs. In PY6, the education effort will include an increased level of support for two complementary components: development of undergraduate education materials and student engagement through competitions. The first effort is focused on working with faculty to develop undergraduate HPC materials including modules, teacher activities, and student activities for use in four different disciplinary areas, which will be identified in an initial meeting of the faculty and TeraGrid staff. The effort will build on the expertise of the TeraGrid AUS and Science Gateways teams and transformational science efforts from among the TeraGrid user base. Following a faculty application process, we will select from among the qualified applicants in consultation with the SAB to ensure appropriate disciplinary representation. The faculty participants will require institutional commitments to support their efforts. The team will re-convene halfway through the project to present materials, receive constructive suggestions for improvements, and then pilot the materials in each other’s classrooms during the second half of the year as a demonstration of re-usability by others. The final materials will be reviewed one last time and then posted to HPC University for broad dissemination. We plan to add 0.2 FTE to coordinate this effort, 1 D-31 TeraGrid Extension: Bridging to XD graduate student to assist the faculty throughout the process, and a $10,000 stipend for each faculty member. Computational science and HPC curricular materials developed by educators will be reviewed and disseminated through the Computational Science Education Reference Desk, a Pathways project of the National Science Digital Library. The materials will also be presented at the subsequent SC Education Program. Workshops, institutes and tutorials will continue to be offered to engage and support teachers and faculty throughout the year. The second effort will build on the work of the faculty and on the “Computational Science Problem of the Week” effort that is starting in March 2009 to focus on engaging students from middle school through college in STEM challenges. Many of the challenges will come from the curriculum materials developed by the faculty teams. The challenges are intended to empower students to unleash their minds to solve challenging problems and to be recognized for their accomplishments. We will build on this foundation of student excitement to engage national programs that foster student engagement through local, regional, and national competitions such as the TeraGrid Conference competitions and SC Education Program competitions. We will have an additional 0.2 FTE for a coordinator and 2 undergraduate students to develop challenge problems and review student submissions. We are working with the National Science Olympiad (http://soinc.org/), which has for 25 years been engaging over 5,300 teams of middle school and high school students from 48 states, to introduce computational science challenges into their national effort. This is intended to excite, engage, and empower students across the country to pursue STEM education and careers and to advance science through the use of computational methods. We will also explore opportunities to work with the ACM Student Programming Contest, the National College Bowl, and the Siemens Competition in Math, Science & Technology as other possible venues to engage thousands more students across the country. We will use emerging youth-oriented collaboration spaces (Facebook, MySpace, etc.) to reach out to and engage students where they live and communicate with one another in cyberspace. The team will document the challenges, effective strategies, and lessons learned from thethese efforts and share them publicly. The team will emphasize strategies for professional development, curriculum development, dissemination of quality reviewed materials, student engagement, recruiting in under-represented communities, and strategies for working with other organizations to sustain and scale up successful education programs. Outreach TeraGrid has been conducting aan aggressive outreach program to engage new communities in using TeraGrid resources and services. The impact of this can be seen in the number of new DAC (and now Start-up and Education) accounts that have been established over the last few years. In 2007, there were 736 requests for DACs of which 684 were approved. In 2008, there were 762 requests of which 703 were approved. There were 17 education accounts approved in the last quarter of 2008. TeraGrid has also been working to increase the number of new users. In 2007 there were 1,714 new users, and in 2008 there were 1,862 new users. TeraGrid has been proactive about meeting people “where they live” on their campuses, at their professional society meetings, and through sharing examples of successes achieved by their peers in utilizing TeraGrid resources. Outreach programs include Campus Champions, Professional Society Outreach, EOT Highlights, and EOT Newsletter. These activities focus on: Raising awareness of TeraGrid resources and services among administrators, researchers and educators across the country; D-32 TeraGrid Extension: Bridging to XD Building human capacity among larger and more diverse communities to broaden participation in the use of TeraGrid; and Expanding campus partnerships. Based on the current level of interest, we plan to rapidly expand the Campus Champions program. WeThe June 2008 launch of the Campus Champions program resulted in a groundswell of interest from campuses across the country. What began as a start-up effort to recruit 12 campuses has now reached 30 campuses with another 30+ in discussions about joining. The Campus Champions representatives (Champions) have been providing great ideas for improving TeraGrid services for both people new to TeraGrid as well as “old hands”. The TeraGrid User Survey shows that more campus assistance would be valuable to users, and that more start-up assistance, documentation, and training are needed for users and the Champions. We plan to continue to support this effort through PY6, but because of the high level of interest, we plan to increase the level of effort above PY5 levels to organize the program and support the Champions in supporting current and future TeraGrid users. We plan to invest in an additional 0.5 FTE to coordinate the program and an additional 0.5 FTE to provide technical support, training, and documentation that will directly benefit the Champions, as well as help all new TeraGrid users become long-term users of TeraGrid. We also will add an undergraduate student to assist the professional staff working with the Champions. TeraGrid will work with the CI Days team (Open Science Grid, Internet2, NLR, EDUCAUSE, and MSI-CIEC) to reach more campuses and to enlist more Campus Champions. We will also continue to raise awareness of TeraGrid through participation in professional society meetings, emphasizing reaching under-represented disciplines and under-represented people. TeraGrid will present papers, panels, and posters, workshops, tutorials, and exhibits to reach as many people as possible to encourage them to utilize TeraGrid. TeraGrid will continue to host the TeraGrid conference in June and participate in the annual SC Conference. Through Campus Champions, CI Days, and professional society outreach, TeraGrid will identify new users and potential users that may benefit from support from the User Services and AUS teams to become long-term users of TeraGrid. We will work with the Science Director, the SAB, and external partners to identify these candidate users. A concerted effort will be made to reach out to areas of the country that have traditionally been under-represented among TeraGrid users, including the EPSCoR states. We will document challenges, effective strategies, and lessons learned from current efforts to share with the XD awardees and the public, emphasizing strategies for identifying additional outreach opportunities, identifying and engaging new users, and nurturing strong campus partnerships to broaden the TeraGrid and XD user bases. Enhancing Diversity Through both its education and outreach efforts, TeraGrid will continue to target underrepresented disciplines with the goal of enhancing the racial and ethnic diversity of the TeraGrid user community. We will engage industry, international communities, and other organizations on activities of common interest and provide community forums for sharing the impact of TeraGrid on society. We will continue to work with organizations representing under-represented individuals, including organizations in the Minority Serving Institution Cyberinfrastructure Empowerment Coalition (MSI-CIEC): the American Indian Higher Education Consortium (AIHEC), the Hispanic Association of Colleges and Universities (HACU), and the National Association for Equal Opportunity (NAFEO). We will continue to reach out to EPSCoR institutions by recruiting more Campus Champions from their institutions. TeraGrid will also continue to engage larger numbers of students, with an emphasis on activities targeting underrepresented students. D-33 TeraGrid Extension: Bridging to XD External Relations (ER) To meet NSF, user, and public expectations, information about TeraGrid success stories— including science highlights, news releases, and other news stories—will be made accessible via the TeraGrid website and distributed to news outlets that reach the scientific user community and the public, including iSGTW, HPCwire, and NSF through the Office of Cyberinfrastructure (OCI) and the Office of Legislative and Public Affairs (OLPA). We also design and prepare materials for the TeraGrid website, conferences, and other outreach activities. While TeraGrid is yielding more and more success stories, the ER team cannot document all of them due to lack of resources. Further, as we enter PY6, considerable time and attention is needed to document lessons learned to assist with the transition to XD. We will place an increased level of effort from PY5 with an additional 0.75 FTE (mixed between students and RP staff) for recording science and EOT successes and for documenting lessons learned to share with the XD awardee(s) and the public. In addition, we will augment our PY5 efforts with two undergraduate students (majoring in communications) to assist with literature searches, interviewing users and staff, and writing the information to be shared with the community. The team will use a variety of multimedia venues to broadly disseminate the news, including podcasts, Facebook, and professional society newsletters. The ER working group, with representatives from every RP, will regularly share information, strategize plans, and coordinate activities to communicate TeraGrid news and information. The ER team will continue to convey information about TeraGrid to the national and international communities, via press releases, science impact stories, EOT impact stories, news stories, and updates on TeraGrid resources and services. The team will produce the Science Highlights publication to highlight science impact and will work with the EOT team to produce the EOT Highlights publication. The ER team will continue to work closely with the NSF OCI public information experts to ensure TeraGrid information is effectively communicated. The ER team will collaborate extensively with the User Facing Projects team and others on the development of an enhanced TeraGrid web presence. The ER working group will investigate ways that Web 2.0 and multimedia tools can dynamically disseminate TeraGrid news and information and engage the 18-35 year-old demographic who utilize online social networking tools and portal-based communication. The ER team will continue to support TeraGrid involvement in professional society meetings, including the annual TeraGrid and SC conferences, and help develop promotional pieces for use at conferences and meetings. The team will document challenges and successful strategies in working with the TeraGrid staff and the users to capture success stories, news and other information of value for sharing with the community. We will build on this foundation of student excitement to engage national programs that foster student engagement through local, regional and national competitions. We are working with the National Science Olympiad (http://soinc.org/, which has for 25 years been engaging over 5,300 teams of middle school and high school students from 48 states,) to introduce computational science challenges into their national effort. This is intended to excite, engage, and empower thousands of students to pursue STEM education and careers and to advance science through the use of computational methods. Collaborations and Partnerships In addition to the EOT collaborations just described (with MSI-CIEC and other organizations), the TeraGrid intends to remain a technology leader in the broader national and international computational science community, and all participating sites regularly collaborate with overseas universities and organizations – both domestically and overseas – in advancing the state of the D-34 TeraGrid Extension: Bridging to XD art in cyberinfrastructure. These RP-directed collaborations range from the Partnership for Advanced Computing in Europe (PRACE) and the Distributed European Infrastructure for Supercomputing Applications (DEISA) to the Chinese Academy of Science and the Universidad del CEMA in Buenos Aires. In PY6, the TeraGrid will collectively work to further develop current and identify new domestic and international collaborations through TeraGrid users, participation in professional society meetings, RP activities, and recommendations from the SAB and elsewhere. In the US, for example, TeraGrid will continue to extend its connections to the Open Science Grid (OSG). The TeraGrid and OSG infrastructures both provide scientific users with access to a variety of resources using similar infrastructures and services. TeraGrid users have access to NSFfunded HPC systems, but OSG users normally only have access to less powerful, more widely distributed resources. Depending on the application some OSG users could benefit from using significantly more powerful, tightly coupled, clusters that are part of the pool of TeraGrid compute resources. Additionally, we know that some TeraGrid users have components of their workflow that are better suited to a blend of OSG and TeraGrid resources. As described in §D.5.9.1, current work to make TeraGrid resources available to OSG users will advance in PY6, with the RP resources supported by this proposal enabled to support OSG users in running not only traditional OSG-style jobs (i.e. single-node execution) but also largerscale jobs not possible on OSG systems. The TeraGrid’s IA32-64 clusters will also be used to further explore interoperability and technology sharing. As an international example, the TeraGrid will continue to build on its partnerships with DEISA and advance the distributed, international use of both computational and data resources. DEISA has adopted the TeraGrid’s Inca system for resource monitoring, and TeraGrid is collaborating on efforts to have projects use both DEISA and TeraGrid resources, including the ability to coschedule resources across both organizations for large science users. Science applications serving as drivers for these DEISA collaborations include climate research (with the Global Monitoring for Environment and Security effort), the life sciences (with the Virtual Physiological Human project), and astrophysics (with LIGO, GEO600, and the Sloan Digital Sky Survey). D.7 Project Management and Leadership Project and Financial Management The Project Management Working Group (PM-WG) is responsible for building, tracking, and reporting on the Integrated Project Plan (IPP), and a change management process. Central project management coordination provides tighter activity integration across the TG partner sites. Building a single IPP for the project enhances cross-site collaboration and reduces duplication of efforts. Tracking a single IPP provides for a more transparent view of progress. Reporting against a single IPP significantly reduces the complexity of integrating many disparate stand-alone RP reports. Managing a change process provides a visible and controlled method for modifying the IPP. Financial Management is the responsibility of the University of Chicago. Subaward management will be straightforward since contracts are already in place from the current TeraGrid award. Leadership Ian Foster is the Director of the Computation Institute; Arthur Holly Compton, Distinguished Service Professor of Computer Science, Argonne National Laboratory, and The University of Chicago. He has lead computer science projects developing advanced distributed computing ("Grid") technologies, computational science efforts applying these tools to problems in areas ranging from the analysis of data from physics experiments to remote access to earthquake D-35 TeraGrid Extension: Bridging to XD engineering facilities, and the Globus open source Grid software project. The objective of the Global Grid Forum is to promote and develop Grid technologies and applications via the development and documentation of "best practices," implementation guidelines, and standards with an emphasis on rough consensus and running code. Some of his major projects are: Globus: This project provides a unifying framework for work on high-performance distributed computing; it includes investigations of security, resource management, communication protocols, data management mechanisms, and other issues, funded by a number of sources in particular DOE Offices of Science MICS, the NSF PACI program, NASA IPG, IBM, and Microsoft, and with early support provided by DARPA. GriPhyN (Grids Physics Network) and PPDG (Particle Physics Data Grid): These projects funded under the NSF ITR and DOE SciDAC programs, respectively, plan to implement the first Petabyte-scale computational environments for data intensive science in the 21st century. IVDGL (International Virtual Data Grid Laboratory) is creating an international Data Grid infrastructure. Earth SystemsGrid: This project funded under the DOE SciDAC program is creating technology for the collaborative and distributed analysis of environmental data. GRIDS Center: Part of the NSF Middleware Initiative, focused on integrating, deploying, supporting Grid middleware. Honors and Awards: R&D Magazine "Innovator of the Year" Award, 2003; Fellow American Association for the Advancement of Science 2003; Info World Innovator, 2003; University of Chicago Distinguished Performance Award, 2003; Silicon.com Top 50 Agenda Setter,2003; Federal Laboratory Consortium Technology Transfer Award, 2002; Lovelace Medal, 2002; Fellow British Computer Society, 2002; R&D100 "Most Promising New Technology" Award, 2002; Gordon Bell Award, 2001; Global Information Infrastructure "Next Generation" Award, 1997; Best Paper Award, 1995 Supercomputing Conference Society Award for Technical Innovation, 1989. John Towns is Director of the Persistent Infrastructure Directorate at the National Center for Supercomputing Applications (NCSA) at the University of Illinois. He is PI on the NCSA Resource Provider/HPCOPS award for the TeraGrid, and serves as Chair of the TeraGrid Forum, which provides overall leadership for the TeraGrid project. He has gained a broad view of the computational science needs and researchers through his key role in the policy development and implementation of the resource allocations processes of the TeraGrid and preceding NSF-funded resources. He is co-PI on the Computational Chemistry Grid project led by the University of Kentucky. His background is in computational astrophysics, making use of a variety of computational architectures with a focus on application performance analysis. At NCSA, he provides leadership and direction in the support of an array of computational science and engineering research projects that use advanced resources. Towns plays significant roles in the deployment and operation of computational, data and visualization resources, and gridrelated projects deploying technologies and services supporting distributed computing infrastructure. D-36 TeraGrid Extension: Bridging to XD J. Towns: Leadership Class Scientific and Engineering Computing: Breaking Through the Limits, OCI 07-25070, $208M, 10/07-10/12; NLANR/DAST, OCI 01-29681, $2.5M, 7/02-6/06; National Computational Science Alliance, OCI 96-19019, $249.1M, 10/97-9/05; The TeraGrid: Cyberinfrastructure for 21st Century Science and Engineering, SCI 01-22296 and SCI 0332116, $44.0M, 10/01- 9/05; Cyberinfrastructure in Support of Research: A New Imperative, OCI 04-38712, $41.1M, 7/06-8/08; ETF Early Operations-NCSA, OCI 04-51538, $1.9M, 3/059/06; ETF Grid Infrastructure Group (U of Chicago lead), OCI 05-03697, $14.1M, 9/05-2/10; TeraGrid Resource Partner-NCSA, OCI 05-04064, $4.2M, 9/05-2/10; Empowering the TeraGrid Science and Engineering Communities, OCI 05-25308, $17.8M, 10/07-9/08; Critical Services for Cyberinfrastructure: Accounting, Authentication, Authorization and Accountability Services (U of Chicago lead), OCI 07-42145, $479k, 10/07-9/08. Matt Heinzel is the Deputy Director of the Teragrid Grid Infrastructure Group (GIG) and Director of TeraGrid Operations at The University of Chicago, Computation Institute. As Deputy Director, he is responsible for TeraGrid coordination, overall architecture, planning, software integration, and operations. The GIG manages operation process and improvement projects. The Director of TeraGrid Operations manages a nation-wide team that provides operational monitoring of all TeraGrid Infrastructure Services which also operates the TeraGrid help desk. D.7.1.1 Other Senior Personnel As described in §Error! Reference source not found., the overall TeraGrid project is led by the TG Forum membership which includes the RP and GIG PIs. This arrangement gives the RP and GIG PIs equal decision-making influence in the project. Due to limitations on number of coPIs on NSF proposals, the RP PIs are included on this proposal as Senior Personnel. D-37