and a Metadata/Web Services server, addresses two clear and widespread challenges: the need

-To store and manipulate large amounts of data for short periods of time (hours to several days) and

-For Reliable and unambiguous publication, discovery, and utilization of data via the Web.

The Data Capacitor, a 250 Terabyte short term data store with very fast I/O and the Metadata/Web Services server, a robust server, enable the institution and collaborators to adopt and depend upon the Web services for exchange of research data. Research and development efforts at IU will create the tools required for the Data Capacitor to be used to its fullest. Progress and research possibilities in many disciplines have been fundamentally changed by the abundance of data now so rapidly produced by advanced digital instruments. Scientists face the present challenge of drawing out from these data the information and meaning contained within. IU has established a significant cyberinfrastructure composed of high performance computing systems, archival storage systems, and advanced visualization systems spanning two main campuses in Indianapolis and Bloomington, and connected to national and international networks. This institution enhances its infrastructure in ways that will result in qualitative changes in the research capabilities and discovery opportunities of a broad array of scientist that work with large data sets. The Data Capacitor is expected to become a development platform and testbed for new cyberinfrastructure, as well as a proof of concept for large capacity, short-term storage devices. On the other hand, the Metadata/Web Services server enables the institution to establish a leadership position in standards-based data dissemination in many fields.

Broader Impact: The Data Capacitor enhances current practice in relevant scientific communities, enables technology transfer and commercialization, develops a 21st century workforce, and ensures public understanding of the value of science. Deliberate use of objective metrics in all areas of broader impact ensures that new discoveries, technology development, educational activities, and public information efforts translate into benefit for the scientific community and society as a whole. Women and underrepresented groups will be drawn into computing-intensive sciences and applications of computing.


PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

Felipe Bertrand, Yongquan Yuan, Kenneth Chiu, Randall Bramley. "An Approach to Parallel MxN Communication," International Journal of High Performance
Computing Applications, v.19, 2005, p. 399.

Douglass Post, Donald Batchelor, Randall Bramley, John R. Cary, Ronald
Cohen, Phillip Colella, Stephen Jardin. "Report of the Fusion Simulation Project Steering Committee," Journal of Fusion Energy, v.23, 2005, p. 1.

BOOKS/ONE TIME PROCEEDING

(Showing: 1 - 19 of 19)
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Yu Ma and Randall Bramley. "A Composable Data Management Architecture
for Scientific Applications", 10/01/2005-09/30/2006, "Proceedings of Challenges of
Large Applications in Distributed Environments",  2005, "Proceedings of Challenges of Large Applications in Distributed Environments (CLADE) Workshop, 2005.".

Randall Bramley, Rob Armstrong, Lois McInnes. "High-Performance Component
Software Systems", 10/01/2005-09/30/2006, , M. A. Heroux, P. Raghavan and H. D. Simon"SIAM series: Software, Environments, and Tools",  2006, "Parallel Processing for Scientific Computing, Edited by Michael A. Heroux, Padma Raghavan, and Horst D. Simon
2006.".

Felipe Bertrand, Randall Bramley, Kostadin B. Damevski, James A. Kohl,
David E. Bernholdt, Jay W. Larson, and Alan Sussman. "Data Redistribution
and Remote Method Invocation in Parallel Component Architectures", 10/01/2005-09/30/2006, "International Parallel and Distributed Processing
Symposium",  2005, "Felipe Bertrand, Randall Bramley, Alan Sussman, David E. Bernholdt, James Arthur Kohl, Jay W. Larson, Kostadin Damevski: Data Redistribution and Remote Method Invocation in Paralle".

Yu Ma and Randall Bramley. "A Composable Data Management Architecture
for Scientific Applications", 10/01/2006-09/30/2007, "Proceedings of Challenges of
Large Applications in Distributed Environments",  2005, "Proceedings of Challenges of Large Applications in Distributed Environments (CLADE) Workshop, 2005.".

Randall Bramley, Rob Armstrong, Lois McInnes. "High-Performance Component
Software Systems", 10/01/2006-09/30/2007, , M. A. Heroux, P. Raghavan and H. D. Simon"SIAM series: Software, Environments, and Tools",  2006, "Parallel Processing for Scientific Computing, Edited by Michael A. Heroux, Padma Raghavan, and Horst D. Simon
2006.".

Felipe Bertrand, Randall Bramley, Kostadin B. Damevski, James A. Kohl,
David E. Bernholdt, Jay W. Larson, and Alan Sussman. "Data Redistribution
and Remote Method Invocation in Parallel Component Architectures", 10/01/2006-09/30/2007, "International Parallel and Distributed Processing
Symposium",  2005, "Felipe Bertrand, Randall Bramley, Alan Sussman, David E. Bernholdt, James Arthur Kohl, Jay W. Larson, Kostadin Damevski: Data Redistribution and Remote Method Invocation in Paralle".

Gannon, Dennis, Beth Plale, marcus Christie, Yi Huang, Scott Jensen, Ning Liu, Suresh Marru, Sangmi Lee Pallickara, Srinath Perera, Satoshi Shirasunam Yogesh Simmhan, Aleksander Slominski, Yiming Sun, Nithya Vijayakumar.. "Building Grid Portals for e-Science: A Services Oriented Architecture.", 10/01/2006-09/30/2007, , Lucio Grandinetti 2007, "IOS Press, Amsterdam.".

Plale, Beth.. "Workload Characterization and Analysis of Storage and Bandwidth Neeeds of LEAD Workspace.", 10/01/2006-09/30/2007,  2007, "LEAD TR001 V3.0".

Simms, Stephen, Greogry Pike, Douglas Balog.. "Wide Area Filesystem Performance using Lustre on the TeraGrid.", 10/01/2006-09/30/2007,  2007, "Madison, WI.".

Simms, Stephen, Scott Teige, Bret Hammond, Yu Ma, C. Westneat, Larry Simms, Douglas Balog.. "Empowering Distributed Workflow with the Data Capacitor: Maximizing Lustre Performance Across the Wide Area Network.", 10/01/2006-09/30/2007,  2007, "Monterey, CA.".

Simms, Stephen, Matthew davy, Brett Hammon, Matt Lind, Craig Stewart, Randall Bramley, Beth Plale, Dennis Gannon, M-H Baik, Scott Teige, John Huffman, Donald McMullen, D. Balog and G. Pike.. "All in a Day's Work: Advancing Data-Intensive Research with the Data Capacitor.", 10/01/2006-09/30/2007,  2006, "ACM Press, New York, NY. Tamapa, FL, pg. 244 (http://doi.acm.org/10.1145/1188455.1188711)".

Yu Ma and Randall Bramley. "A Composable Data Management Architecture
for Scientific Applications", 10/01/2007-09/30/2008, "Proceedings of Challenges of
Large Applications in Distributed Environments",  2005, "Proceedings of Challenges of Large Applications in Distributed Environments (CLADE) Workshop, 2005.".

Randall Bramley, Rob Armstrong, Lois McInnes. "High-Performance Component
Software Systems", 10/01/2007-09/30/2008, , M. A. Heroux, P. Raghavan and H. D. Simon"SIAM series: Software, Environments, and Tools",  2006, "Parallel Processing for Scientific Computing, Edited by Michael A. Heroux, Padma Raghavan, and Horst D. Simon
2006.".

Felipe Bertrand, Randall Bramley, Kostadin B. Damevski, James A. Kohl,
David E. Bernholdt, Jay W. Larson, and Alan Sussman. "Data Redistribution
and Remote Method Invocation in Parallel Component Architectures", 10/01/2007-09/30/2008, "International Parallel and Distributed Processing
Symposium",  2005, "Felipe Bertrand, Randall Bramley, Alan Sussman, David E. Bernholdt, James Arthur Kohl, Jay W. Larson, Kostadin Damevski: Data Redistribution and Remote Method Invocation in Paralle".

Gannon, Dennis, Beth Plale, marcus Christie, Yi Huang, Scott Jensen, Ning Liu, Suresh Marru, Sangmi Lee Pallickara, Srinath Perera, Satoshi Shirasunam Yogesh Simmhan, Aleksander Slominski, Yiming Sun, Nithya Vijayakumar.. "Building Grid Portals for e-Science: A Services Oriented Architecture.", 10/01/2007-09/30/2008, , Lucio Grandinetti 2007, "IOS Press, Amsterdam.".

Plale, Beth.. "Workload Characterization and Analysis of Storage and Bandwidth Neeeds of LEAD Workspace.", 10/01/2007-09/30/2008,  2007, "LEAD TR001 V3.0".

Simms, Stephen, Greogry Pike, Douglas Balog.. "Wide Area Filesystem Performance using Lustre on the TeraGrid.", 10/01/2007-09/30/2008,  2007, "Madison, WI.".

Simms, Stephen, Scott Teige, Bret Hammond, Yu Ma, C. Westneat, Larry Simms, Douglas Balog.. "Empowering Distributed Workflow with the Data Capacitor: Maximizing Lustre Performance Across the Wide Area Network.", 10/01/2007-09/30/2008,  2007, "Monterey, CA.".

Simms, Stephen, Matthew davy, Brett Hammon, Matt Lind, Craig Stewart, Randall Bramley, Beth Plale, Dennis Gannon, M-H Baik, Scott Teige, John Huffman, Donald McMullen, D. Balog and G. Pike.. "All in a Day's Work: Advancing Data-Intensive Research with the Data Capacitor.", 10/01/2007-09/30/2008,  2006, "ACM Press, New York, NY. Tamapa, FL, pg. 244 (http://doi.acm.org/10.1145/1188455.1188711)".

to see an ever-widening frontier of discovery in the first principles study of mantle materials. In their last renewal, the team proposed a major new expansion in the scope of their research from the study of the physical properties of individual mantle phases, towards an understanding of the interaction among them through phase transitions and chemical exchange. This widening of focus from the mineralogical towards the petrological has been very successful, and has been essential for continuing progress in understanding the origin of mantle structure, its composition, and evolution.

The PIs now propose significant advances in the realm of application of first principles methods to mantle materials. This proposal is based on the firm foundations of past success: they have developed all the tools that are needed to accomplish these goals, and have already obtained encouraging results in all areas. The investigators expect that their research will make key contributions to understanding: 1) The origins of lateral heterogeneity in the mantle, through investigations of the physical properties of solid solutions, including the influence of the high-spin to low-spin transition in iron. 2) The interpretation of samples of possible lower mantle origin, via predictions of phase equilibria and element partitioning among coexisting mantle phases including those on the enstatite-corundum join and in the MgO-FeO-SiO2 system. 3) The amount of water in Earth's mantle, through predictions of hydrogen solubility in nominally anhydrous phases, investigations of the stability of hydrous phases, and predictions of electrical conductivity. Mentoring of young scientists will continue to be an important part of the broader impacts of this research, including training of students and post-docs within the research groups and broader education facilitated by VLab, the Virtual Laboratory for Earth and planetary materials, and CIDER, the Cooperative Institute for Deep Earth Research.


PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

(Showing: 1 - 32 of 32)
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J. F. Lin, S. Jacobsen, R. M. Wentzcovitch. "Electronic spin transition of iron in Earth?s lower mantle," EOS, 88,13 (2007)., v.88, 2007, p. 13.

Y. Yu, R.M. Wentzcovitch, T. Tsuchiya, K. Umemoto, D. Weidner. "The post-spinel phase transition investigated by first principles," Geophys. Res. Lett., v.34, 2007, p. L10306.

L. Li, R. M. Wentzcovitch, D. Weidner, C. R. S. da Silva. "Vibrational and thermodynamic properties of forsterite at mantle conditions," J. Geophys. Res., v.112, 2007, p. B05206.

P. Carrier, R. M. Wentzcovitch, and J. Tsuchiya. "First principles prediction of crystal structures at high temperatures using the quasiharmonic approximation," Phys. Rev. B, v.76, 2007, p. 064116.

P. da Silveira, C. R. S. da Silva, and R. M. Wentzcovitch. "Metadata and metadata management in Vlab," Comp. Phys. Rep., v.178, 2008.

Z. Wu, R. M. Wentzcovitch, K. Umemoto, B. Li, and K. Hirose. "P-V-T relations in MgO: an ultrahigh P-T scale for planetary sciences applications," J. Geophys. Res., v.113, 2008, p. B06.

K. Umemoto and R. Wentzcovitch. "Prediction of a U2S3-type polymorph in alumina at 3.7 Mbar," Proc. Natl, Acad. Sc. USA,, v.105, 2008.

P. Carrier, R. M. Wentzcovitch, and J. Tsuchiya. "First principles prediction of crystal structures at high temperatures using the quasiharmonic approximation," Phys. Rev. B, v.76, 2007, p. 064116.

Z.Wu and R. M. Wentzcovitch. "Vibrational and thermodynamic properties of wadsleyite," J. Geophys. Res., v.112, 2007, p. B1220.

J. Tsuchiya, T. Tsuchiya, and R. M. Wentzcovitch. "H-disorder and vibrational properties of Š-AlOOH under pressure," Am. Mineral.,, v.93, 2008.

C. R. S. da Silva, P. R. C. da Silveira, B. B. Karki, R. M Wentzcovitch, P. A. Jensen, E. F. Bollig, M. Pierce, G. Erlebacher, D. A. Yuen. "Virtual Laboratory for Planetary Materials: System Service Architecture Overview," Phys. Earth Planet. Int. - Special Issue: Computational Challenges, v.162, 2008, p. 321.

Li, L; Wentzcovitch, RM; Weidner, DJ; Da Silva, CRS. "Vibrational and thermodynamic properties of forsterite at mantle conditions," JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, v.112, 2007. View record at Web of Science

Yu, YG; Wentzcovitch, RM; Tsuchiya, T; Umemoto, K; Weidner, DJ. "First principles investigation of the postspinel transition in Mg2SiO4," GEOPHYSICAL RESEARCH LETTERS, v.34, 2007. View record at Web of Science

Carrier, P; Wentzcovitch, R; Tsuchiya, J. "First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation," PHYSICAL REVIEW B, v.76, 2007. View record at Web of Science

Wentzcovitch, RMM. "Spin transition in magnesiowustite in Earth's lower mantle.," GEOCHIMICA ET COSMOCHIMICA ACTA, v.71, 2007, p. A1103. View record at Web of Science

Carrier, P; Wentzcovitch, R; Tsuchiya, J. "Erratum: First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation (vol 76, art no 064116, 2007)," PHYSICAL REVIEW B, v.76, 2007. View record at Web of Science

Wu, Z; Wentzcovitch, RM. "Vibrational and thermodynamic properties of wadsleyite: A density functional study," JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, v.112, 2007. View record at Web of Science

Tsuchiya, J; Tsuchiya, T; Wentzcovitch, RM. "Vibrational properties of delta-AlOOH under pressure," AMERICAN MINERALOGIST, v.93, 2008, p. 477. View record at Web of Science

Li, L; Wentzcovitch, RM; Weidner, DJ; Da Silva, CRS. "Correction to 'Vibrational and thermodynamic properties of forsterite at mantle conditions" (vol 113, pg B05206, 2008)," JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, v.113, 2008. View record at Web of Science

Umemoto, K; Wentzcovitch, RM. "Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar," PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.105, 2008, p. 6526. View record at Web of Science

Wu, ZQ; Wentzcovitch, RM; Umemoto, K; Li, BS; Hirose, K; Zheng, JC. "Pressure-volume-temperature relations in MgO: An ultrahigh pressure-temperature scale for planetary sciences applications," JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, v.113, 2008. View record at Web of Science

Sun, T; Umemoto, K; Wu, ZQ; Zheng, JC; Wentzcovitch, RM. "Lattice dynamics and thermal equation of state of platinum," PHYSICAL REVIEW B, v.78, 2008. View record at Web of Science

Yu, YGG; Wu, ZQ; Wentzcovitch, RM. "alpha-beta-gamma transformations in Mg2SiO4 in Earth's transition zone," EARTH AND PLANETARY SCIENCE LETTERS, v.273, 2008, p. 115. View record at Web of Science

Carrier, P; Justo, JF; Wentzcovitch, RM. "Quasiharmonic elastic constants corrected for deviatoric thermal stresses," PHYSICAL REVIEW B, v.78, 2008. View record at Web of Science

Umemoto, K; Wentzcovitch, RM; Yu, YG; Requist, R. "Spin transition in (Mg,Fe)SiO3 perovskite under pressure," EARTH AND PLANETARY SCIENCE LETTERS, v.276, 2008, p. 198. View record at Web of Science

Hsu, H; Umemoto, K; Cococcioni, M; Wentzcovitch, R. "First-principles study for low-spin LaCoO3 with a structurally consistent Hubbard U," PHYSICAL REVIEW B, v.79, 2009. View record at Web of Science

Wu, ZQ; Wentzcovitch, RM. "Effective semiempirical ansatz for computing anharmonic free energies," PHYSICAL REVIEW B, v.79, 2009. View record at Web of Science

Yu, YGG; Wentzcovitch, RM. "Low-pressure clino- to high-pressure clinoenstatite phase transition: A phonon-related mechanism," AMERICAN MINERALOGIST, v.94, 2009, p. 461. View record at Web of Science

Wentzcovitch, RM; Justo, JF; Wu, Z; da Silva, CRS; Yuen, DA; Kohlstedt, D. "Anomalous compressibility of ferropericlase throughout the iron spin cross-over," PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.106, 2009, p. 8447. View record at Web of Science

Wu, Z; Justo, JF; da Silva, CRS; de Gironcoli, S; Wentzcovitch, RM. "Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition," PHYSICAL REVIEW B, v.80, 2009. View record at Web of Science

Giannozzi, P; Baroni, S; Bonini, N; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Chiarotti, GL; Cococcioni, M; Dabo, I; Dal Corso, A; de Gironcoli, S; Fabris, S; Fratesi, G; Gebauer, R; Gerstmann, U; Gougoussis, C; Kokalj, A; Lazzeri, M; Martin-Samos,. "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials," JOURNAL OF PHYSICS-CONDENSED MATTER, v.21, 2009. View record at Web of Science

Wu, Z; Justo, JF; da Silva, CRS; de Gironcoli, S; Wentzcovitch, RM. "Anomalous thermodynamic properties in ferropericlase throughout its spin crossover (vol 80, 014409, 2009)," PHYSICAL REVIEW B, v.80, 2009. View record at Web of Science

(Showing: 1 - 32 of 32)
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BOOKS/ONE TIME PROCEEDING

R. Wentzcovitch, T. Tsuchiya, J. Tsuchiya, K. Umemoto. "Thermodynamic properties and stability of MgSiO3 post-perovskite", 02/01/2009-01/31/2010, , K. Hirose, J. Brodholt, T. Lay, and D. Yuen,"Geophysical Monograph Series, American Geophysicial Union, vol 174",  2007, "ISBN: 978-0-87590-439-9; DOI: 10.1029/174GM08".

R Wentzcovitch and L Stixrude. "Theoretical and Computational Methods in Mineral Physics: Geophysical Applications", 02/01/2009-01/31/2010, , R. Wentzcovitch and L Stixrude"Reviews in Mineralogy and Geochemistry, vol 71",  2010, "Not available yet".

K. Umemoto and R. M. Wentzcovitch. "Multi-Mbar phase transitions in minerals", 02/01/2009-01/31/2010, , R Wentzcovitch and L Stixrude"Reviews in Mineralogy and Geochemistry, vol 71",  2010, "not available yet".

H. Hsu, K. Umemoto, and R. M. Wentzcovitch. "Spin-state crossover of iron in lower mantle minerals: results of DFT+U investigations", 02/01/2009-01/31/2010, , R Wentzcovitch and L Stixrude"Reviews in Mineralogy and Geochemistry",  2010, "not available yet".

R. M. Wentzcovitch, Y. Yu, and Z. Wu. "Quasiharmonic thermodynamics and phase relations in mantle minerals", 02/01/2009-01/31/2010, , R Wentzcovitch and L Stixrude"Reviews in Mineralogy and Geochemisty",  2010, "not available yet".

R. M. Wentzcovitch, Z. Wu, and P Carrier. "Quasiharmonic thermoelasticity of mantle minerals", 02/01/2009-01/31/2010, , R Wentzcovitch and L Stixrude"Reviews in Mineralogy and Geochemistry, vol 71",  2010, "not available yet".

and operate a suite of innovative research data management services for the NSF community. These services, to be accessible at www.globusonline.org, will allow research laboratories to outsource a range of time-consuming research data management functions, including storage and movement, publication, and metadata management. SciDaaS research will investigate what services are most needed by NSF researchers; how best to present these services to integrate with diverse research laboratory environments; and how these services are used in practice across different research communities.

SciDaaS will greatly reduce the cost to the individual researcher of acquiring and operating sophisticated scientific data management capabilities. In so doing, it has the potential to dramatically expand use of advanced information technology in NSF research and thus accelerate discovery across many fields of science and engineering. By providing a platform for researchers to publicly share data at an incremental cost, SciDaaS will also reduce barriers to free exchange among researchers and contribute to the democratization of science.

are a complex combination of software, processors, memory, networks, and storage systems characterized by frequent disruptive technological advances. In this environment, system managers, users and sponsors find it difficult if not impossible to know if optimal performance of the infrastructure is being realized, or even if all subcomponents are functioning properly. Users of such systems are often engaged in science at the extreme where system uncertainties can significantly delay or even confound the scientific investigations. Critically, for systems based on open source software systems which includes a large fraction of XSEDE resources, the data and information necessary to use and manage these complex systems is not available. HPC centers and their users, are to some extent flying blind, without a clear understanding of system behavior. Anomalous behavior has to be diagnosed and remedied with incomplete and sparse data. It is difficult for users to assess the effectiveness with which they are using the available resources to generate knowledge in their sciences. NSF lacks a comprehensive knowledge base to evaluate the effectiveness of its investments in HPC systems.

This award will address this problem through the creation of a comprehensive set of tools for developing the needed knowledge bases. This will be accomplished by building on and combining work on HPC systems monitoring and reporting currently underway at the University at Buffalo under the Technology Audit Service (TAS) of the XSEDE project and University of Texas/ Texas Advance Computing Center (TACC) as part of the Ranger Technology Insertion effort with many elements of existing monitoring and analysis tools. The PIs will provide the knowledge bases required to understand the current operations of XSEDE, to enhance and increase the productivity of all of the stakeholders of XSEDE (service providers, users and sponsors), and ultimately to provide open source tools to greatly increase the operational efficiency and productivity of HPC systems in general.

are a complex combination of software, processors, memory, networks, and storage systems characterized by frequent disruptive technological advances. In this environment, system managers, users and sponsors find it difficult if not impossible to know if optimal performance of the infrastructure is being realized, or even if all subcomponents are functioning properly. Users of such systems are often engaged in science at the extreme where system uncertainties can significantly delay or even confound the scientific investigations. Critically, for systems based on open source software systems which includes a large fraction of XSEDE resources, the data and information necessary to use and manage these complex systems is not available. HPC centers and their users, are to some extent flying blind, without a clear understanding of system behavior. Anomalous behavior has to be diagnosed and remedied with incomplete and sparse data. It is difficult for users to assess the effectiveness with which they are using the available resources to generate knowledge in their sciences. NSF lacks a comprehensive knowledge base to evaluate the effectiveness of its investments in HPC systems.

This award will address this problem through the creation of a comprehensive set of tools for developing the needed knowledge bases. This will be accomplished by building on and combining work on HPC systems monitoring and reporting currently underway at the University at Buffalo under the Technology Audit Service (TAS) of the XSEDE project and University of Texas/ Texas Advance Computing Center (TACC) as part of the Ranger Technology Insertion effort with many elements of existing monitoring and analysis tools. The PIs will provide the knowledge bases required to understand the current operations of XSEDE, to enhance and increase the productivity of all of the stakeholders of XSEDE (service providers, users and sponsors), and ultimately to provide open source tools to greatly increase the operational efficiency and productivity of HPC systems in general.

(CTSC) will transform and improve the practice of cybersecurity and hence trustworthiness of NSF scientific cyberinfrastructure. CTSC will provide readily available cybersecurity expertise and services, as well as leadership and coordination across a broad range of NSF scientific cyberinfrastructure projects via a series of engagements with NSF cyberinfrastructure projects and a broader ongoing education, outreach and training effort.

Intellectual Merit: CTSC will advance the state of cybersecurity practice across the community by analyzing gaps in cybersecurity technology to provide guidance to researchers and developers, addressing the application of software assessment to complicated cyberinfrastructure software stacks, and fostering broadly the transition of cybersecurity research to practice. Broader Impact: Scientific computing and confidence in its results relies on trustworthy cyberinfrastructure. The CTSC mission is to help provide the trustworthy cyberinfrastructure that science requires across the ecosystem of NSF. CTSC's work will impact science through dozens of cyberinfrastructure projects over the project's lifetime. Additionally, CTSC will perform workforce development in the area of cyberinfrastructure cybersecurity through EOT activities: training, undergraduate curriculum development, and student education.

(PASI) award, jointly supported by the NSF and the Department of Energy (DOE), will take place July 2013 at the Universidad del Valle in Guatemala. Organized by Dr. Marshall S. Poole, Professor in the Department of Communications at the University of Illinois, Urbana-Champaign, the PASI aims to introduce junior researchers to methods in computation-based discovery (CBD). In searching for solutions to major problems (e.g., biodiversity, modeling of natural systems, water ecology, and others), researchers across the natural and social sciences as well as the humanities and arts are generating massive and/or highly complex data sets that extend well-beyond humans' capacities to perceive or analyze without sophisticated technological augmentation. CBD allows researchers to gather, transform, and analyze data from a range of sources, including, for example, sensors, video archives, telescopes, and supercomputers. Thus, access to advanced computational resources and also to sophisticated skills in data acquisition, management, transformation, visualization, analytics, and preservation, are highly valued by researchers. For example, sophisticated visualization tools and techniques enhance human understanding of extreme, complex and/or abstract data sets, making it easier to see patterns and relationships and to form or test hypotheses.

The Institute will focus on CBD technical and analytical methods and help investigators apply these to their own research. Key goals are to (1) expand participants' knowledge of high performance computing (HPC) and specialized tools and techniques that support CBD involving massive or complex data sets; (2) provide hands-on experience in exploring large and complex data sets using easily accessible desktop open source tools; (3) bring researchers from underrepresented populations into the CBD field; and (4) foster new collegial partnerships that stimulate both national and international co-operative research among the presenters and attendees. In addition, the PASI will also provide up-to-date information on the deliberations of the PASI to a wider audience through a web page to disseminate results and reports of the meeting.

(VO) are quite effective, not all VO practitioners are effective in each area, and there is no organized body of knowledge or set of ?best practices? among VOs to draw upon for key issues. Therefore centers are likely not as effective as they could be. This proposal involves the creation of an online knowledge exchange. This Virtual Organization Resources and Toolkits Exchange (VORTEX) would provide leaders of virtual organizations with resources about running virtual organizations and access to relevant organizational scientists. VORTEX is intended to aid in building a community among virtual organization leaders so that they can collaborate, share, and learn with and from each other.

Specific Objectives of the work include development, evaluation, and improvement of an online Virtual Organization Resources and Toolkits Exchange (VORTEX) environment to aid scientists and engineers to more effectively lead virtual organizations. This type of environment is necessary in order to:

(1) Connect leaders of virtual organizations with appropriate organization scientists;

(2) Provide online educational and reference materials for issues associated with managing virtual organizations; and

(3) Establish a center for leaders of virtual organization to share and collaborate with each other.

computing platforms brings unprecedented opportunities for transformational research through simulation. However, future breakthroughs will depend on the availability of high-end simulation software, which will fully utilize these unparalleled resources and provide the long-sought third avenue for scientific progress in key areas of national interest. This award will deliver a set of open source petascale quantum simulation tools in the broad areas of materials design, nano science and nanotechnology. Materials prediction and design are key aspects to the recently created Materials Genome initiative, which seeks to "deploy advanced materials at least twice as fast, at a fraction of the cost." Computational materials design is the critical aspect of that initiative, which relies on computation guiding experiments. The outcomes of the latter will in turn lead to follow-up computation in an iterative feedback loop. Nanoscience, which studies properties of materials and processes on fundamental scale of nanometers, promises development of materials and systems with radically new properties. However, the nanoscale properties are hard to measure and even harder to predict theoretically. Only simulations that can fully account for the complexity and variability at that fundamental scale stand a chance of predicting and utilizing the macroscopic properties that emerge. This truly requires petascale resources and efficient petascale software tools.

This award will develop software tools build on the real-space multigrid (RMG) software suite and distribute them to the national user community. The RMG code already scales to 128,000 CPU cores and 18,000 GPU nodes. The award will further enhance RMG through development of new iterative methods with improved convergence, optimization of additional modules for existing and new petascale computing platforms, and creation of ease-to-use interfaces to the main codes. Workshops in RMG usage will be conducted at XSEDE workshops and other meetings of NSF supercomputing centers. RMG will be distributed through a web portal, which will also contain user forums and video tutorials, recorded at live user sessions. A library of representative examples for the main petascale platforms will be maintained. RMG will enable quantum simulations of unprecedented size, enabling studies of the building blocks of functional nano or bio-nano structures, which often involve thousands of atoms and must be described with the requisite fidelity. The development of petascale quantum simulation software and its user community will lead to cross-fertilization of ideas both within and across fields. Students and postdocs trained in this area will have significant opportunities for advancement and making substantial impact on their own.

a compute cluster at LSU. The computer is a heterogeneous HPC cluster named SuperMIC containing both Intel Xeon Phi and NVIDIA Kepler K20X GPU (graphics processing unit) accelerators. The intent is to conduct research on programming such clusters while advancing projects that are dependent on HPC. The efforts range from modeling conditions which threaten coastal environments and test mitigation techniques; to simulating the motions of tumors/organs in cancer patients due to respiratory actions to aid radiotherapy planning and management. The burden of learning highly complex hybrid programming models presents an enormous software development crisis and demands a better solution. SuperMIC will serve as the development platform to extend current programming frameworks, such as Cactus, by incorporating GPU and Xeon Phi methods. Such frameworks allow users to move seamlessly from serial to multi-core to distributed parallel platforms without changing their applications, and yet achieve high performance. The SuperMIC project will include training and education at all levels, from a Beowulf boot camp for high school students to more than 20 annual LSU workshops and computational sciences distance learning courses for students at LONI (Louisiana Optical Network Initiative) and LA-SiGMA (Louisiana Alliance for Simulation-Guided Materials Applications) member institutions. These include Southern University, Xavier University, and Grambling State University - all historically black colleges and universities (HBCU) which have large underrepresented minority enrollments. The SuperMIC cluster will be used in the LSU and LA-SiGMA REU and RET programs. It will impact the national HPC community through resources committed to the NSF XSEDE program and the Southeastern Universities Research Association SURAgrid. The SuperMIC will commit 40% of the usage of the machine to the XSEDE XRAC allocation committee.

that dramatically accelerate scientific discovery by enabling scientific communities to utilize distributed computational and data resources (that is, cyberinfrastructure). Successful Science Gateways provide access to sophisticated and powerful resources, while shielding their users from the resources' complexities. Given Science Gateways' demonstrated impact on progress in many scientific fields, it is important to remove barriers to the creation of new gateways and make it easier to sustain them. The Science Gateway Platform (SciGaP) project will create a set of hosted infrastructure services that can be easily adopted by gateway providers to build new gateways based on robust and reliable open source tools. The proposed work will transform the way Science Gateways are constructed by significantly lowering the development overhead for communities requiring access to cyberinfrastructure, and support the efficient utilization of shared resources.

SciGaP will transform access to large scale computing and data resources by reducing development time of new gateways and by accelerating scientific research for communities in need of access to large-scale resources. SciGaP's adherence to open community and open governance principles of the Apache Software Foundation will assure open source software access and open operation of its services. This will give all project stakeholders a voice in the software and will clear the proprietary fog that surrounds cyberinfrastructure services. The benefits of SciGaP services are not restricted to scientific fields, but can be used to accelerate progress in any field of endeavor that is limited by access to computational resources. SciGaP services will be usable by a community of any size, whether it is an individual, a lab group, a department, an institution, or an international community. SciGaP will help train a new generation of cyberinfrastructure developers in open source development, providing these early career developers with the ability to make publicly documented contributions to gateway software and to bridge the gap between academic and non-academic development.

increasingly on the ability to collaborate and federate resources across distances. This observation holds whether a single investigator is accessing a remote computer, a small team is analyzing data from an engineering experiment, or an international collaboration is involved in a multi-decade project such as the Large Hadron Collider (LHC). Any distributed collaboration and resource federation system requires methods for authentication and authorization, data movement, and remote computation. Of the many solutions that have been proposed to these problems, the Globus Toolkit (GT) has proven the most persistently applicable across multiple fields, geographies, and project scales. GT resource gateway services and client libraries are used by tens of thousands of people every day to perform literally tens of millions of tasks at thousands of sites, enabling discovery across essentially every science and engineering discipline supported by the NSF. As new, innovative techniques and technologies for collaboration and scientific workflows are developed, and as new computing and instrument resources are added to the national cyberinfrastructure, these technologies and other improvements must be added and integrated into GT so that it can continue to provide an advanced and robust technology for solving scientific research problems.

The Sustain-GT project builds on past success to ensure that GT resource gateway services will continue to meet the challenges faced by NSF science and engineering communities. These challenges include: multiple-orders-of-magnitude increases in the volume of data generated, stored, and transmitted; much bigger computer systems and correspondingly larger and more complex computations; much faster networks; many more researchers, educators, and students engaged in data-intensive and computational research; and rapidly evolving commodity Web and Cloud computing environments. With the help of a new User Requirements Board, Sustain-GT will respond to community demands to evolve the GT resource gateway services with superior functionality, scalability, availability, reliability, and manageability. Sustain-GT will also provide the NSF community with high quality support and rapid-response bug fix services, as is required to sustain a heavily used, production system like GT.

, application developers, and research scientists is implementing a software-defined networking (SDN)-enabled end-to-end environment to optimize support for scientific data transfer. DANCES accomplishes this optimization by integrating high performance computing job scheduling, network control capabilities offered by SDN along with data movement applications in an end-to-end network infrastructure. This integration provides access to control mechanisms for managing network bandwidth. The control of network resources enabled by SDN enhances application stability, predictability and performance, thereby improving overall network utilization. Motivation for the DANCES project is to apply the advantages of advanced network services to the problem of congested metropolitan and campus networks. DANCES uses XSEDENet across Internet2 in conjunction with OpenFlow-enabled network switches installed at the collaborating sites as the end-to-end hardware and software substrate.

Knowledge gained through DANCES is being disseminated through educational programs offered by the participating institutions and at existing community workshops, meetings, and conferences. The insights and experience obtained through DANCES will promote a better understanding of the technical requirements for supporting end-to-end SDN across wide area and campus cyberinfrastructure. The resulting SDN-enabled applications will make the request and configuration of high bandwidth connections easily accessible to end users and improve network performance and predictability for supporting a wide range of applications.

turning point in its history. Never before has there been such a challenge to meet the growing demands of digital computing, to fund infrastructure and attract diverse, trained personnel to the field. The methods and technologies that define this evolving field are central to modern science. In fact, advanced methods of computational and data-enabled discovery have become so pervasive that they are referred to as paradigm shifts in the conduct of science. A goal of this Project is to increase digital science literacy and raise awareness about the Centrality of Advanced Digitally ENabled Science (CADENS) in the discovery process. Digitally enabled scientific investigations often result in a treasure trove of data used for analysis. This project leverages these valuable resources to generate insightful visualizations that provide the core of a series of science education outreach programs targeted to the broad public, educational and professional communities. From the deep well of discoveries generated at the frontiers of advanced digitally enabled scientific investigation, this project will produce and disseminate a body of data visualizations and scalable media products that demonstrate advanced scientific methods. In the process, these outreach programs will give audiences a whole new look at the world around them. The project calls for the production and evaluation of two principal initiatives. The first initiative, HR (high-resolution) Science, centers on the production and distribution of three ultra-high-resolution digital films to be premiered at giant screen full-dome theaters; these programs will be scaled for wide distribution to smaller theaters and include supplemental educator guides. The second initiative, Virtual Universe, includes a series of nine high-definition (HD) documentary programs. Both initiatives will produce and feature data visualizations and the CADENS narratives to support an integrated set of digital media products. The packaged outreach programs will be promoted and made available to millions through established global distribution channels. Expanding access to data visualization is an essential component of the Project. Through a call for participation (CFP), the Project provides new opportunities for researchers to work with the project team and technical staff for the purpose of creating and broadly distributing large-scale data visualizations in various formats and resolutions. The project will feature these compelling, informative visualizations in the outreach programs described above. A Science Advisory Committee will participate in the CFP science selections and advise the Project team. The project calls for an independent Program Evaluation and Assessment Plan (PEAP) to iteratively review visualizations and the outreach programs that will target broad, diverse audiences. The project launches an expansive outreach effort to increase digital science literacy and to convey forefront scientific research while expanding researchers access to data visualization. The project leverages and integrates disparate visualization efforts to create a new optimized large-scale workflow for high-resolution museum displays and broad public venues. The PEAP evaluations will measure progress toward project goals and will reveal new information about visualization's effectiveness to move a field forward and to develop effective outreach models. The project specifically targets broad audiences in places where they seek high-quality encounters with science: at museums, universities, K-16 schools, and the web. This distribution effort includes creating and widely disseminating the project outreach programs and supplemental educator guides. The project visualizations, program components, HD documentaries, educational and evaluation materials will be promoted, distributed and made freely available for academic, educational and promotional use. Dissemination strategies include proactively distributing to rural portable theaters, 4K television, professional associations, educators, decision-makers, and conferences. To help address the critical challenge of attracting women and underrepresented minorities to STEM fields, the Project will support a Broadening Participation in Visualization workshop and will leverage successful XSEDE/Blue Waters mechanisms to recruit under-represented faculty and students at minority-serving and majority-serving institutions and to disseminate the Project programs and materials among diverse institutions and communities.

over 36 months to acquire an extreme GPU HPC cluster, called X-GPU, comprising 54 compute nodes built using the Cray Hydra technology with FDR Infiniband. Each node has Intel Haswell 12-cores; 8 NVIDIA Kepler cards; 128 GB of DDR4 memory; a 120 GB SSD and two 1 TB hard drives. energy-efficient, computational facility providing almost a petaflop of computational power. It will be used by 1) at least 25 research groups representing more than 100 students and postdoctorals at Stanford across 15 departments and 4 schools, 2) at least 8 collaborators from at least 7 other institutions across the nation, and 3) by as many as hundreds of national researchers through the NSF-sponsored XSEDE allocation system. The PIs plan to offer 25% of X-GPU to XSEDE to offset the impacts from the planned retiring of Keeneland, the current XSEDE resource providing heterogeneous parallel computing with CPUs and GPUs to the national community.

Identified scientific outcomes enabled by this instrument include, but not limited to: astrophysics and cosmology, bioinformatics and biology, materials modeling, and climate modeling. The researchers have already invested significant efforts to develop modeling and simulation codes that can demonstrate high performance on GPU-accelerated clusters. The PIs plan develop software infrastructure and educational materials to help the national community in the transition to fine-grained parallel thinking and algorithm design, which is critical to effectively use this novel high-performance, low-cost, energy-efficient architecture.

in the form on processing and visualizing massive amounts of complex geospatial data and performing associated analysis and simulation, have become essential to fulfilling the important role of the emerging and vibrant interdisciplinary field of CyberGIS -- geographic information science and systems (GIS) based on advanced cyberinfrastructure -- in enabling computing- and data-intensive research and education across a broad swath of academic disciplines with significant societal impacts.

This project supports these activities by establishing the CyberGIS Facility as an innovative instrument equipped with capabilities that include high-performance data access with large disk storage, cutting-edge computing configured with advanced graphics processing units, and visualization supported with fast network and dynamically provisioned cloud computing resources. The CyberGIS Facility represents a groundbreaking advance in the broad context of advanced cyberinfrastructure and geospatial sciences and technologies. The Facility enables researchers to solve a diverse set of major and complex scientific problems (e.g., climate and weather predictions, emergency management, and environmental and energy sustainability) in multidisciplinary, bio, engineering, geo, and social sciences that would otherwise be impossible or difficult to tackle. Extensive advances in various education and training efforts (e.g., new courses, cross-disciplinary curricula, and online learning materials) help to produce a next-generation workforce for fostering CyberGIS-enabled discoveries and innovations. Facility users represent a wide range of disciplines and conduct leading-edge research sponsored by various agencies and organizations (e.g., NSF, Environmental Protection Agency, National Institutes of Health, National Aeronautics and Space Administration, and U.S. Geological Survey), which highlight the impact that this project has in enabling broad and significant scientific advances.

in its history. Never before has there been such a challenge to meet the growing demands of digital computing, to fund infrastructure and attract diverse, trained personnel to the field. The methods and technologies that define this evolving field are central to modern science. In fact, advanced methods of computational and data-enabled discovery have become so pervasive that they are referred to as paradigm shifts in the conduct of science. A goal of this Project is to increase digital science literacy and raise awareness about the Centrality of Advanced Digitally ENabled Science (CADENS) in the discovery process. Digitally enabled scientific investigations often result in a treasure trove of data used for analysis. This project leverages these valuable resources to generate insightful visualizations that provide the core of a series of science education outreach programs targeted to the broad public, educational and professional communities. From the deep well of discoveries generated at the frontiers of advanced digitally enabled scientific investigation, this project will produce and disseminate a body of data visualizations and scalable media products that demonstrate advanced scientific methods. In the process, these outreach programs will give audiences a whole new look at the world around them. The project calls for the production and evaluation of two principal initiatives. The first initiative, HR (high-resolution) Science, centers on the production and distribution of three ultra-high-resolution digital films to be premiered at giant screen full-dome theaters; these programs will be scaled for wide distribution to smaller theaters and include supplemental educator guides. The second initiative, Virtual Universe, includes a series of nine high-definition (HD) documentary programs. Both initiatives will produce and feature data visualizations and the CADENS narratives to support an integrated set of digital media products. The packaged outreach programs will be promoted and made available to millions through established global distribution channels. Expanding access to data visualization is an essential component of the Project. Through a call for participation (CFP), the Project provides new opportunities for researchers to work with the project team and technical staff for the purpose of creating and broadly distributing large-scale data visualizations in various formats and resolutions. The project will feature these compelling, informative visualizations in the outreach programs described above. A Science Advisory Committee will participate in the CFP science selections and advise the Project team. The project calls for an independent Program Evaluation and Assessment Plan (PEAP) to iteratively review visualizations and the outreach programs that will target broad, diverse audiences. The project launches an expansive outreach effort to increase digital science literacy and to convey forefront scientific research while expanding researchers access to data visualization. The project leverages and integrates disparate visualization efforts to create a new optimized large-scale workflow for high-resolution museum displays and broad public venues. The PEAP evaluations will measure progress toward project goals and will reveal new information about visualization's effectiveness to move a field forward and to develop effective outreach models. The project specifically targets broad audiences in places where they seek high-quality encounters with science: at museums, universities, K-16 schools, and the web. This distribution effort includes creating and widely disseminating the project outreach programs and supplemental educator guides. The project visualizations, program components, HD documentaries, educational and evaluation materials will be promoted, distributed and made freely available for academic, educational and promotional use. Dissemination strategies include proactively distributing to rural portable theaters, 4K television, professional associations, educators, decision-makers, and conferences. To help address the critical challenge of attracting women and underrepresented minorities to STEM fields, the Project will support a Broadening Participation in Visualization workshop and will leverage successful XSEDE/Blue Waters mechanisms to recruit under-represented faculty and students at minority-serving and majority-serving institutions and to disseminate the Project programs and materials among diverse institutions and communities.

advanced cyberinfrastructure (CI) is that its development, acquisition, and provision will transform science and engineering in the 21st century. However, CI diffusion is full of challenges, because the adoption of the material objects also requires the adoption of a set of related behavioral practices and philosophical ideologies. Most critically, CI-enabled virtual organizations (VOs) often lack the full range of organizational capacity to effectively integrate and support the complex web of objects, practices, and ideologies as a holistic innovation. This project examines the various manifestations of CI related objects, practices, and ideologies, and the ways they support CI implementation in scientific VOs. Using grounded theory analysis of interviews and factor analysis of survey data, this project will develop and validate a robust framework/measure of organizational capacity for CI diffusion. The project's empirical focus will be the NSF-funded Extreme Science and Engineering Discovery Environment (XSEDE; https://www.xsede.org/), a nationwide network of distributed high-performance computing resources. Interviews and surveys will solicit input from domain scientists, computational technologists, and supercomputer center administrators (across e-science projects, institutions, and disciplines) who have experience with adopting and using CI tools within the XSEDE ecosystem. The project will generate a series of capacity building strategies to help VOs increase the organizational capacity necessary to fully adopt CI. Findings will help NSF and other federal agencies to improve existing and future CI investments. This project may also have implications for open-source and commercial technologies that harness big data for complex simulations, modeling, and visualization analysis.