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
Development, CCT/LSU
Craig Stewart
Associate Dean, Research Technologies, Indiana
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TeraGrid Extension: Bridging to XD
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
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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; empowering new communities of users; and providing resources
and services that can be extended to a broader CI.
Accomplishing this vision is crucial for advancing many areas of science and engineering, for
ensuring US leadership, and increasingly, for addressing critical societal issues. The research
and education that is enabled by the TeraGrid is oriented towards user-driven projects, and
through the coordinated effort of its staff, resources, and services, TeraGrid enables
transformative science and engineering impact both by small, established teams of users
making highly-skilled use of TeraGrid resources and by much larger, domain-focused
communities of users that may not possess specific high-performance computing skills.
TeraGrid delivers a suite of advanced capabilities and services designed to transform how
researchers take advantage of an open CI. 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.
Finally, support for science gateways provides community-designed interfaces to TeraGrid
resources and extends access to data sets, 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 (including outreach and training),
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.
To serve users’ CI requirements, TeraGrid will continue to operate several resources into 2011
under this proposal. These IA32-64 clusters, providing nearly 270 Tflops of computing power,
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 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 several unique architectures and integrate new
resources in this timeframe supported by the NSF Track 2 and XD solicitations.
TeraGrid will also sustain its efforts in training, education and outreach. These objectives are
driven by community requirements and needs to advance science, technology, engineering and
mathematics (STEM) fields of education and research. Through these efforts, TeraGrid seeks to
engage and retain larger and more diverse communities in advancing scientific discovery.
TeraGrid will engage under-represented communities, in which under-representation includes
race, gender, disability, discipline, and institution, and continue to build 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.
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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.2 TeraGrid Science ....................................................................................................... D-2
D.2.1
Geosciences – SCEC, PI Tom Jordan, USC ...................................................... D-2
D.2.2
Social Sciences (SIDGrid) – PI Rick Stevens, University of Chicago; TeraGrid
Allocation PI, Sarah Kenny, University of Chicago ........................................................... D-4
D.2.3
Astronomy – PI Mike Norman, UCSD, Tom Quinn, U. Washington .................... D-4
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-5
D.2.5
CFD – PI Krishnan Mahesh, U. Minnesota ......................................................... D-6
D.2.6
Structural Engineering – Multiple NEES PIs ....................................................... D-6
D.2.7
Biosciences – PI George Karniadakis, Brown University .................................... D-7
D.2.8
Neutron Science – PI John Cobb, ORNL ........................................................... D-8
D.2.9
Chemistry (GridChem) – Project PI John Connolly, University of Kentucky;
TeraGrid Allocation PI Sudhakar Pamidighantam, NCSA................................................. D-8
D.2.10 Astrophysics - PI Erik Schnetter, LSU, Christian D. Ott, Caltech, Denis Pollney,
and Luciano Rezzolla, AEI ............................................................................................... D-8
D.2.11
Biosciences (Robetta) – PI David Baker, University of Washington ................... D-9
D.2.12
GIScience – PI Shaowen Wang, University of Illinois ....................................... D-10
D.2.13 Computer Science: Solving Large Sequential Two-person Zero-sum Games of
Imperfect Information – PI Tuomas Sandholm, Carnegie Mellon University ................... D-10
D.2.14 Nanoscale Electronic Structures/nanoHUB – PI Gerhard Klimeck, Purdue
University ....................................................................................................................... D-10
D.2.15 Atmospheric Sciences (LEAD), PI Kelvin Droegemeier, University of OklahomaD-11
D.3 Advanced Capabilities Enabling Science .............................................................. D-12
D.3.1
Advanced User Support ................................................................................... D-12
D.3.2
Advanced Scheduling and meta scheduling ..................................................... D-13
D.3.3
Advanced Data Services .................................................................................. D-14
D.3.4
Visualization and Data Analysis ....................................................................... D-16
D.3.5
Science Gateways ........................................................................................... D-17
D.4 Supporting the User Community............................................................................ D-20
D.4.1
User Information and Access Environment ...................................................... D-20
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TeraGrid Extension: Bridging to XD
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-25
D.5.2
Information Services ........................................................................................ D-25
D.5.3
Supporting Software Integration and Information Services ............................... D-25
D.5.4
Networking ....................................................................................................... D-26
D.5.5
Security............................................................................................................ D-26
D.5.6
Quality Assurance ............................................................................................ D-27
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 and Broader Impacts ....................................................... D-33
D.6.4
External Relations (ER) ................................................................................... D-34
D.6.5
Additional High Priority Activities ............................. Error! Bookmark not defined.
D.6.5.1
Training ............................................................... Error! Bookmark not defined.
D.6.5.2
Education ............................................................ Error! Bookmark not defined.
D.6.5.3
Outreach ............................................................. Error! Bookmark not defined.
D.6.5.4
External Relations ............................................... Error! Bookmark not defined.
D.6.6
Collaborations and Partnerships ...................................................................... D-34
D.7 Organization, Management and Project Management [2.5 pages – JohnT, MattH,
TimC] ................................................................................................................................ D-35
D.7.1
TeraGrid Organization and Management ......................................................... D-35
D.7.2
Advisory Groups .............................................................................................. D-36
D.7.3
Project and Financial Management .................................................................. D-36
D.7.4
Leadership ....................................................................................................... D-37
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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,
connected by high-bandwidth networks and integrated by coordinated policies and operations,
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 is designed to enable
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 will continue 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. While
TeraGrid only provides integrated -- resources, it 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
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researcher labs/systems. The TeraGrid leads the 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 provide continuity of services to users by extending the TeraGrid program
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.
D.2 TeraGrid Science
The science (both research and education) that is enabled by the TeraGrid can generally be
categorized according to the TeraGrid mission: 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 by a project. 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 users making highlyskilled use of TeraGrid resources, and the TeraGrid’s wide focus represents projects that are
either new or established science communities using TeraGrid resources for both research and
education, without requiring specific high-performance computing skills, even for users who are
quite computationally proficient..
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). Additionally, a number of the most
experienced TeraGrid users simply want the low-overhead access to a single machine. 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, the shared memory systems (Pople and Cobalt) will not continue to be supplied to
the national user committee without this proposed work. These 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.
D.2.1 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 through that knowledge. SCEC is a perfect
example where the distributed resources of TeraGrid are used in an integrated manner to
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achieve transformative geophysical science results. 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 in the long run. SCES simulations consist of highly scalable runs, mid-range core count
runs and embarrassingly parallel small-core count runs, and they require high bandwidth data
transfer and large storage for post processing and data sharing.
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 Pople and the recently decommissioned SDSC DataStar computer have 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 SDSC IA64 clusters using few hundreds to few
thousand 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 SCEC CyberShake project, which has the
scientific goal of using 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 gatewaylike 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 resources including the NCSA and SDSC IA-64 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 cyberinfrastructure 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 file systems, wide-area file systems, and large archival
storage, is needed to allow SCEC researchers to carry out scientific research in an integrated
manner.
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D.2.2 Social Sciences (SIDGrid) – PI Rick Stevens, University of Chicago; TeraGrid
Allocation PI, Sarah Kenny, University of Chicago
SIDGrid is one of a small group of social science teams currently using the TeraGrid and the
only science gateway in this field. Some very unique capabilities are provided for researchers
through SIDGrid. Researchers 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
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.
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.
D.2.3 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 of 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, e.g., the initial conditions for a 2048^3 cosmology run contain approximately 1 TB of
data.
Production 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 NCSA Cobalt or PSC Pople or until recently, the P690 nodes
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of SDSC DataStar. Furthermore, some sites are better equipped than others to provide longterm 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, at the 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.
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.)
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
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
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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.
D.2.5 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 SDSC Blue Gene, DataStar and IA-64 cluster and NCSA Mercury. The code shows very
good weak scaling and the communication pattern is largely localized to nearest neighbors.
Currently the code runs on Ranger and Kraken and the PI is planning simulations on these
machines at larger scales than possible on DataStar and 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 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 in-situ 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.
D.2.6 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
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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 likes DataStar,
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.
D.2.7 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
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.
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D.2.8 Neutron Science – PI John Cobb, ORNL
The Neutron Science TeraGrid Gateway (NSTG) project is an exemplar for the use of
cyberinfrastructure 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 cyberinfrastructure 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.
D.2.9 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
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.
D.2.10 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.
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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 multi-block 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.2.11 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.
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D.2.12 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.
D.2.13 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.
D.2.14 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
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
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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.
D.2.15 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
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.
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TeraGrid Extension: Bridging to XD
D.3 Advanced Capabilities Enabling Science
The transformative science examples in §D2 were all
enabled by the coordinated efforts of the TeraGrid staff.
Every research project described there has benefitted from
the TeraGrid advanced user support and/or science
gateways programs.
“I consider the user
support people to be the
most valuable aspect of
the“ITeraGrid
considerbecause
the userthe
infrastructure
as
support
peopleistoonly
be the
good
as
the
people
who
most valuable aspect of
run
and support
it.” the
–
the
TeraGrid
because
Martin
Berzins,
University
infrastructure is only asof
Utah
good as the
people who
run and support it.” –
Martin Berzins, University of
Utah
These advanced capabilities play a critical role in enabling
science in the TeraGrid, particularly with regard to less
traditional users of cyberinfrastructure. Advanced User
Support is particularly important to 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. New data
capabilities will continue to be a central component of whole
new forms of data-intensive research, especially in
combination with advanced visualization and community interfaces like those supported by the
gateways efforts. We propose to continue to enhance all of these advanced capabilities in a
collaborative context, with dedicated GIG staff interacting closely with operational staff and the
Area Directors, to bring appropriate 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.
D.3.1 Advanced User Support
Advanced User Support (AUS) staff will be responsible for the highest level support for TeraGrid
users. They are computational scientists from all RP sites, with Ph.D level expertise in various
domain sciences, HPC, CS, visualization, and workflow tools. 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).
Operations of the AUS area will be coordinated by the AUS Area Director jointly with the AUS
Point of Contacts (POC) from the RP sites and together they will handle the management and
coordination issues associated with ASTA, ASP and ASEOT. They will also foster an
environment of cooperation and collaboration among AUS technical staff across the RP sites
such that AUS staff benefit from each other’s expertise and jointly work on ASTA, ASP and
ASEOT projects.
D.3.1.1 Advanced Support for TeraGrid Applications (ASTA)
ASTA projects will allow AUS staff to work with a PI, for a period of few months to a year, such
that the PI is able to use TeraGrid machines optimally for scientific simulations and related
research. As has been observed in the past, ASTA efforts will be vital for many of the ground
breaking simulations that will be performed by 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 will submit a request as a part of
their annual, supplemental or Startup resource allocation proposal.
Based on the
recommendation score provided by the reviewers and upon discussion with the user regarding a
well defined ASTA work plan, AUS staff will provide ASTA support to the user. The TeraGridwide AUS effort will optimally match AUS staff to an ASTA project by taking into account the
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TeraGrid Extension: Bridging to XD
reviewers’ recommendation score, the AUS staff(s) expertise in relevant domain
science/HPC/CI, the ASTA project work plan, and the RP site where the user has a resource
allocation. In addition to providing long-term benefits to the user team, ASTA projects are also
beneficial to the TeraGrid user community as a whole. Results of ASTA projects provide insights
and exemplars for the general TeraGrid user community and these are included in
documentation, training and outreach activities. ASTA efforts will also allow us to bring in new
user communities, from social science, humanities etc. and enable them to use the HPC/CI
resources that NSF provides.
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 can have significant impact on
a large number of TeraGrid users. ASPs will be 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 will include (1) porting, optimizing, benchmarking and documenting widely used
domain science applications from outgoing to incoming TeraGrid machines; (2) addressing the
problem of scaling these applications to tens of thousands of cores; (3) investigating and
documenting the 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
Under this subarea, AUS staff will 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 at all the RP sites and other locations. 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
cyberinfrastructure 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 cyberinfrastructure programs such as DataNet and iPlant
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.
D.3.2 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 needs among
TeraGrid users for coordinated scheduling capabilities. In PY2, our scheduling and
metascheduling requirements analysis teams (RATs) identified advance reservation, co-
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scheduling (aka co-allocation), automatic resource selection (aka metascheduling), and ondemand (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 TeraGridwide 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
Section 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 for innovative, highimpact 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.
[jtowns: claim we will deploy on x86 architectures and further pursue OSG integration, might be
something here]
D.3.3 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 growth in
the generation and use of experimental and sensor data 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 invested time and effort in studying data
movement/management patterns of TeraGrid’s current user community. A data architecture
plan has been developed and is being implemented by the RPs and the Data working group.
Further effort in implementing the data architecture and its component pieces will provide an
approach that will persist into the XD era, while helping users with their current concerns. Highperformance 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 with the implementers to integrate them into production systems and operations.. A
consistent, high-level approach to Data movement and management in the TeraGrid is
necessary to support the needs of the user community and respond to ongoing feedback from
that community.
D.3.3.1 Lustre-WAN Deployment
In PY5 TG committed to a Lustre-WAN project-wide solution that will be put into production at a
minimum of three TG RP sites. The primary solution in production now is the IU Data Capacitor
WAN file system, with a 984TB capacity. This file system is mounted on two resources now and
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TeraGrid Extension: Bridging to XD
efforts are continuing 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 physically located near HPC resources. New effort in the TG
Extension provides $100k hardware at @ PSC, NCSA, IU, NICS, TACC for this distributed
storage, and also provides 0.50 FTE @ PSC, NCSA, IU, NICS, TACC, SDSC for support in
deployment. This will deploy additional Lustre-WAN disk resources as part of a Lustre-WAN to
be available on all possible resources continued in the TG Extension. We will also deploy widearea file systems on Track 2d awardee and XD/Remote Viz awardee resources as appropriate.
This effort will also support SDSC’s GPFS-WAN, with a: 700TB capacity. This file system will;
continue to be available and to provide support for data collections, and 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.
IU currently Lustre-WAN: 984 TB capacity; be data resource for TG-wide Luster-WAN
filesystem, participate in archive data replication service project to potentially be a wide-area
filesystem supporting that service.
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. pNFS is an extension to the NFS
standard that allows for wide area parallel file system support using an interoperable standard.
Assuming that pNFS clients will be provided by system vendors pNFS could obviate issues with
licensing and compatibility that currently present an obstacle to global deployment of wide-are
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 the Extension. We will also
continue investigating other alternatives (e.g. ReddNet, PetaShare). Both of these would likely
fall under “project” types activities traditionally funded by the GIG.
D.3.3.2 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 TeraGrid 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.3.3.3 DV- Data Movement Performance
The data movement performance team has been instrumental in mapping and instrumenting the
use of data movement tools across TeraGrid resources and from TeraGrid resources to external
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locations. This team will implement scheduled data movement tools including interfaces to the
TeraGrid User Portal in PY5. While tools should be in place by the end of PY5, there will be an
ongoing effort to take advantage of performance and reliability enhancements in data movement
technologies to provide feedback of data into the QA effort.
D.3.4 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 needed 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
evidenced by user requests. Data analysis often benefits from large shared memory.
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 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 seek
to leverage existing capabilities at each of 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.3.4.1 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, emphasis will be placed on
educating the user community on the use of this capability and providing a uniform interface for
visualization and data analysis capabilities. As evidenced by user requests, the need for
visualization capabilities continues to be apparent. Providing centralized information about and
access to such capabilities will be of benefit to users. 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, exposure to these resources and services will be made available through the
TG Vis Gateway.
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D.3.5 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 powerful
impact that TeraGrid gateways have already made on transformative computational science: of
the 15 examples described there, nine (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 adaptable gateway targeted support program, streamlined access to
community accounts and production use of attribute-based authentication.
D.3.5.1 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.
Requests are submitted through the TeraGrid
allocation process.
Because of the
unpredictability of the request process, a team
of staff members must be flexible and ready to
react to 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 Figure D-1: Southern California hazard map,
complex, existing workflow. Another may have
showing probability of ground motion
not used any grid computing software
exceeding 0.1g in next 50 years.
previously and may need help getting started.
A third may be interested in using sophisticated metascheduling 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 the progress achieved in PY5 and the need for
a smooth transition to XD.
In PY5, planned targeted support projects include
 Assist GridChem gateway in the areas of common chemistry software access across RP
sites, data management, improved workflows, visualization and scheduling
 Assist 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.
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TeraGrid Extension: Bridging to XD




Augmenting SIDGrid with scheduling enhancements, improved security models for
community accounts, data sharing capabilities and workflow upgrades. Lessons learned
will be documented for others
Develop and enhance the simple gateway framework SimpleGrid, 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, 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 the TeraGrid. Integrate data publishing and wide-area
transport capabilities such that model run datasets and metadata may be published
back into ESG, from both the ESGC as well as Purdue’s Climate Portal. Investigate
interface strategies that allow ESG to federate with Purdue’s climate model archives,
such that Purdue holdings become visible and accessible as part of the ESG
collections
Extend Computational Infrastructure for Geodynamics (CIG) gateway to support some
of the more interesting science use cases involve doing sets of runs sweeping through
regions of the input parameter space. The SPECFEM3D code which our portal
exports has a simple, lightweight invocation interface consisting of a handful of
parameters. The code computes a simulation of surface ground motion at real-world
seismological recording stations according to a whole-earth model of seismological
wave propogation. Once parameterized by user input, the model runs for a substantial
time and produces 'synthetic seismograms' that can be compared with measured
groundmotions. A scriptable interface will allow parameter-sweep runs of
SPECFEM3D.
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.
 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.
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TeraGrid Extension: Bridging to XD






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
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 United US Forest Service
The minimally-funded gateway component of the TeraGrid Pathways program could
be expanded via a targeted support project.
CIPRES (Cyberinfrastructure for Phylogenetic Research) is interested in incorporating
TeraGrid resources into their portal in order to serve an increasing number of
researchers.
Kenneth Mighell, Associate Scientist at National Optical Astronomy Observatory is
interested in running on demand galaxy collision simulations.
SDSU is 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.3.5.2 Gateway Support Services
In addition to supporting individual gateway projects, TeraGrid staff provide and develop general
services that benefit all projects. 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 attributebased 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 of community accounts across the RPs, as some
systems exit the TeraGrid and others are added, ,by supporting deployment of the standard
implementation and by supporting gateways in their use of community accounts.
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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 its resources 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 CI for the various categories of users.
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 as needed. 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 its successor in 2010/2011. 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) contribute to the training efforts.
D.4.1 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, wiki, and the TeraGrid User Portal (TGUP). 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, and queue prediction services. 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,
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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 a knowledgebase of 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.
D.4.2 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 its successor in 2010/2011.
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, reduce duplicate effort and 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 more than 1,800
new users to the TeraGrid community, and the TGUP, web site, and wiki 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,
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TeraGrid Extension: Bridging to XD
and advances. More than 750 Startup and Education requests were submitted and processed in
2008.
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.
D.4.3 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.
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 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 in 2010/2011.
D.4.3.1 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 2011TeraGrid user survey will be designed and
administered by a professional pollster 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
pollster and the TeraGrid areas and Forum, with feedback from the SAB, with the US area
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director functioning as the process driver. The final report on the 2011 user survey will be
complete by March 15, 2011.
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.4.3.2 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
it.
D.4.4 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
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TeraGrid Extension: Bridging to XD
training opportunities. The topics will span the range from introductory to advanced HPC topics,
with an emphasis on petascale computing.
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.
[[a sentence on the SIIS activities]] [[provisioning of the Common TeraGrid Software Services
(CTSS), ]]
Our focus on the direct operational aspects of TeraGrid is important for the science community.
[[words on SIIS]] The services support common user environments and software, making crossor multi-site usage easier. 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.
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TeraGrid Extension: Bridging to XD
D.5.1 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
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. New resources during this project period will include the Track 2d
resource, XD visualization resource(s), and may include new data archive systems. Finally,
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.
D.5.2 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 new Track 2d resource, new XD visualization resource(s), and
possible new data archive systems will need to be integrated with the IIS. There will also be
several new capabilities that will need to be tracked by IIS, including WAN file systems and
advanced scheduling capabilities. We also 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.
D.5.3 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% availability) 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
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machine (VM) hosting technology at multiple RP and commercial locations and a dynamic DNS
system operated by the TeraGrid operations team.
D.5.4 Networking
The goal of the TeraGrid network is to facilitate high-performance data movement amongst the
TeraGrid RP sites. As such, this network is exclusive to TeraGrid applications among the sites,
such as GridFTP. Users access TeraGrid resources through the RP site’s normal research and
education networks.
The TeraGrid network connects all TeraGrid Resource Provider sites and resources at 10 Gb/s or
more. The core of the network is comprised of three core routers in Chicago, Denver and Los
Angeles, which are maintained by the GIG. The Chicago router is connected with the routers in
Denver and Los Angeles with 10 GB/s links. The configuration provides for double redundancy in
case of circuit failures. The RPs connect to one of these core routers, and maintain local site
border 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 core 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 and PSC. PSC’s funding will be for
three months of connectivity support for Pople in advance of their Track 2 system coming online.
SDSC and ORNL will also receive some funds for remote hands on support. Track 2 sites will
provide for their connectivity through their operational awards.
D.5.5 Security
Incident response
The TeraGrid Incident Response (IR) team will continue to operate, coordinating regular IR
calls, and tracking incident information at the sites. The IR team has members from all sites and
uses weekly calls to coordinate. The team develops and executes response plans for current
threats and coordinates reporting to NSF for 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
TeraGrid provides a single sign-on system to its user community, giving them a standard
method for authenticating once to access any TeraGrid resources they have access to. To
provide this service TeraGrid 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 TGUP, provision of 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 maintained during PY6 in order to continue to facilitate simplified authentication for TeraGrid
users.
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TeraGrid Extension: Bridging to XD
PY6 activities will include the continued support of these incident response and user-facing
services. Additionally they 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 support integrated into the TeraGrid User Portal (§D.4.2). In
addition, we will continue to advance these services by providing for integration with the
instrumentation work (§D.5.8.3) to better track and analyze usage and continuing to expand the
user base of these services to provide for success of XD.
D.5.6 Quality Assurance
In 2008, TeraGrid started a Quality Assurance group. This group is focused on monitoring and
reporting of TeraGrid services. It will function as an independent evaluator for the project. In
PY6 this group will continue to maintain its envisioned operational effectiveness. It will also
assist with the start of the TAIS program in PY6.
D.5.7 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 which is introduces a
large amount of overhead and sources of error. Furthermore, diversity of resources is a strength
of TG and so excessive, unnecessary coordination is 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 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.
D.5.8 Operational Services
D.5.8.1 TOC Services
The TeraGrid Operations Center (TOC) will continue to provide 24x7 help desk services for the
user community and is accessible via toll-free telephone, email or the web. The TOC 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
maintain 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 development.
D.5.8.2 UFP Operational Infrastructure and RP Integration
The User-Facing Projects (UFP) team operates a suite of services for providing users access to
TG resources and information. This set of services is geographically distributed and
encompasses the TeraGrid User Portal, the TeraGrid web site, TeraGrid Wiki, and Content
Management System; POPS, the System for TeraGrid Allocation Requests; the TeraGrid
Central Database (TGCDB) and Account Management Information Exchange (AMIE) servers
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TeraGrid Extension: Bridging to XD
for accounting, allocations, and RP integration; the Resource Description Repository; the
TeraGrid Knowledgebase; TeraGrid allocations and accounting monitoring tools; and a 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.5.8.3 Operational Instrumentation (device tracking)
Operational instrumentation is used to monitor grid and network usage for the TeraGrid. For
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.
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.5.8.4 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 will continue to
manage and maintain the Inca monitoring 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.
D.5.9 RP Operations
Several compute and data resources will be supported into the TG Extension period. Will need
text from each RP to support this and this will need to be woven into a comlete story.
The available budget to support resources in the TeraGrid Extension period induced a decision
process within the TeraGrid project…
D.5.9.1 Compute Resources
Providing pure capacity is not a strong argument given that (a) Ranger is into its production life
and as yet appears to have some available resource, (b) Kraken is still growing (currently
166TF, adding 450TF any day and adding another 300TF later this year) to provide a total of
~1PF by year’s end, and (c) the Track 2c system will come on line presumably adding ~1PF
more in early 2010. These three machines will represent more than 2.5PF of computing
capability and capacity. Currently TeraGrid provides a total of ~1.2PF across all resources;
most of this is provided by Ranger and Kraken.
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TeraGrid Extension: Bridging to XD
Resources that are continued should provide a clearly defined benefit to the user community
either through direct provision of resource or by providing a resource for developing/enabling
important new capabilities.
Retain the IA32-64 resources to provide a platform for supporting large scale interactive and ondemand (including science gateway) use. We have been given clear indication from the user
community, the Science Advisory Board and review panels that we should put more effort into
this area.
These resources will have the metascheduling CTSS Kit installed and will be allocated as a
single resource. We will also look at advanced reservation capabilities.
These will also support work with OSG to not only support running traditional OSG-style jobs
(i.e. single node execution) on TG resources. Will be used to further explore interoperability and
resource and technology sharing. At a minimum they could backfill the schedule, but we might
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.
Finally, these systems will provide a transition platform for those coming from a university- or
departmental-level resource and moving out into the larger national cyberinfrastructure
resources suite. Typically such researchers are accustomed to using an Intel cluster and this
provides something familiar with which to expand their usage and to work on scalability and
related issues. These researchers would 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
callable applications.
:
Capacity
Memory
Nodes
Disk
Manufacturer
Abe
90 TF
14.4 TB
1200
400 TB
Dell
Lonestar
62 TF
11.6 TB
1460
107 TB
Dell
Steele
66 TF
15.7 TB
893
130 TB
Dell
QueenBee
51 TF
5.3 TB
668
192 TB
Dell
Table 1 Cluster Systems
Virtual machines could also be supported on these resources. Need to sort out if they will and if
so on what resources
D.5.9.1.1 Unique Computing Resource
The Lincoln cluster provides a unique GPU-based computing resource at scale. 192 compute
node (3TB memory) + 96 S1070 Tesla unit (1.5TB memory) Dell/NVIDIA cluster w/ 400TB disk.
NCSA needs to provide text with supporting arguments.
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TeraGrid Extension: Bridging to XD
D.5.9.2 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.5.9.3 Supporting the Track 2c Transition
Given that the Track 2c machine will likely come up very close to the end of funding for
TeraGrid, a 3 month transition period should be supported for Pople/Cobalt users. To support
this, we should provide 3 months of funding to operate Pople . 384 socket SGI Altix 4700
w/150TB disk.
PSC needs to provide 1-2 paragraphs with supporting arguments for this transition.
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.
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
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TeraGrid Extension: Bridging to XD
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.
D.6.1 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 yearlong 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
graduate student to assist the faculty throughout the process, and a $10,000 stipend for each
faculty member.
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TeraGrid Extension: Bridging to XD
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 these
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.
D.6.2 Outreach
TeraGrid has been conducting an 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;
Building human capacity among larger and more diverse communities to broaden
participation in the use of TeraGrid; and
Expanding campus partnerships.
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TeraGrid Extension: Bridging to XD
Based on the current level of interest, we plan to rapidly expand the Campus Champions
program. The 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.
D.6.3 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 states by
recruiting more Campus Champions from their institutions. TeraGrid will also continue to
engage larger numbers of students, with an emphasis on activities targeting under-represented
students.
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TeraGrid Extension: Bridging to XD
D.6.4 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.
D.6.5 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 in advancing the state of the art in cyberinfrastructure. These RPdirected 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
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TeraGrid Extension: Bridging to XD
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.
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 larger-scale 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 Organization, Management and Project Management [2.5 pages – JohnT,
MattH, TimC]
D.7.1 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 collaborative
arrangements between the centers, many predating the TeraGrid. As the TeraGrid moves
forward, the inter-relationships continue to evolve in the context of a persistent collaborative
environment.
The TeraGrid team (Figure 1-1) is comprised of eleven resource providers (RPs) and the Grid
Infrastructure Group (GIG), which in turn has subawards to eight of the RPs plus six additional
software integration sites. The GIG
provides
coordination,
software
integration, operations, management
and planning. GIG area directors (ADs)
direct project activities involving staff
from
multiple
partner
sites,
coordinating and maintaining TeraGrid
central services.
TeraGrid policy and governance rests
with the TeraGrid Forum (TG Forum),
comprised of RP principal investigators
and the GIG principal investigator. The
TG Forum is led by a Chairperson—a
GIG-funded position—filled by Towns
this past year as a result of an election
Figure D-2: TeraGrid Facility Partner Institutions
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TeraGrid Extension: Bridging to XD
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 establishment of the first proper execution of the annual planning process we
have been developing 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 sites and
GIG partner sites. Both types of groups make recommendations to the TeraGrid Forum or, as
appropriate, to the GIG management team.
D.7.2 Advisory Groups
During 2007, the TeraGrid and NSF decided to reformulate and extend the Cyberinfrastructure
User Advisory Committee (CUAC) with a greater focus on a broad class of science domain
challenges. This new group became the TeraGrid Science Advisory Board (SAB). The Board
consists of 14 people from a wide spectrum of disciplines. The charge to the SAB is to provide
advice to the TeraGrid Forum and the NSF TeraGrid Program Officer on a wide spectrum of
scientific and technical activities within or involving the TeraGrid. The SAB should consider 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 provides advice 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.7.3 Project and Financial Management
The Project Management Working Group (PM-WG) is responsible for building, tracking, and
reporting on the Integrated Project Plan (IPP). The PM-WG is also responsible for a change
management process for tracking and reporting changes to the plan.
Central coordination of project management provides for tighter integration of activities 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.
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The PM-WG will work closely with all sites and with the leadership of the project through the TG
Forum. The responsibilities are:
 Generate an Integrated Project Plan (IPP) for each project year
 Track progress against the IPP
 Report progress against the IPP quarterly and annually
 Manage a Change Process
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.
D.7.4 Leadership
Ian Foster is ….
Matt Heinzel is …
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.
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.
D.7.4.1 Other Senior Personnel
As described in §D.7.1, 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-
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making influence in the project. Due to limitations on number of co-PIs on NSF proposals, the
RP PIs are included on this proposal as Senior Personnel.
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