Award Abstract # 1148125
Collaborative Research: SI2-SSI: A Linear Algebra Software Infrastructure for Sustained Innovation in Computational Chemistry and other Sciences

NSF Org: OAC
Office of Advanced Cyberinfrastructure (OAC)
Recipient: UNIVERSITY OF TEXAS AT AUSTIN
Initial Amendment Date: June 28, 2012
Latest Amendment Date: May 17, 2013
Award Number: 1148125
Award Instrument: Standard Grant
Program Manager: Evelyn Goldfield
OAC
 Office of Advanced Cyberinfrastructure (OAC)
CSE
 Directorate for Computer and Information Science and Engineering
Start Date: June 1, 2012
End Date: May 31, 2016 (Estimated)
Total Intended Award Amount: $1,445,289.00
Total Awarded Amount to Date: $1,701,189.00
Funds Obligated to Date: FY 2012 = $1,445,289.00
FY 2013 = $255,900.00
History of Investigator:
  • Robert van de Geijn (Principal Investigator)
    rvdg@cs.utexas.edu
  • Don Batory (Co-Principal Investigator)
  • John Stanton (Co-Principal Investigator)
  • Victor Eijkhout (Co-Principal Investigator)
  • Margaret Myers (Co-Principal Investigator)
Recipient Sponsored Research Office: University of Texas at Austin
110 INNER CAMPUS DR
AUSTIN
TX  US  78712-1139
(512)471-6424
Sponsor Congressional District: 25
Primary Place of Performance: University of Texas at Austin
TX  US  78713-7726
Primary Place of Performance
Congressional District:
37
Unique Entity Identifier (UEI): V6AFQPN18437
Parent UEI:
NSF Program(s): Software Institutes,
OFFICE OF MULTIDISCIPLINARY AC,
Information Technology Researc,
DMR SHORT TERM SUPPORT,
CHEMISTRY PROJECTS
Primary Program Source: 01001213DB NSF RESEARCH & RELATED ACTIVIT
01001314DB NSF RESEARCH & RELATED ACTIVIT
Program Reference Code(s): 8004, 7433, 7569, 8009, 9263, 1253, 1991, 1712, 1640, 9216
Program Element Code(s): 800400, 125300, 164000, 171200, 199100
Award Agency Code: 4900
Fund Agency Code: 4900
Assistance Listing Number(s): 47.070

ABSTRACT

Linear algebra is a branch of mathematics that provides the foundation for a significant fraction of computations in science and engineering. Historically, the importance of linear algebra is such that highly specialized codes written by computer scientists have been used by the community of scientific programmers as a vital part of their application programs. With the rapid changes in computer architecture during the last several years, it would seem that corresponding modifications in linear algebra routines would be warranted. However, such progress is not in evidence; the development of such routines has been just incremental, involving successive rewrites of routines that had their genesis in the last quarter of the last century. Correspondingly, there is something
of a disconnect between the current `state-of-the-art' linear algebra libraries, modern computer architectures, and applications that utilize the libraries.

The new project will create a new, vertically integrated framework and implementation that revisits every layer of software, from low-level kernels to higher level functionality. The vertical integration is completed with a new generation of software for computational
chemistry applications, guaranteeing that the developed software, to be freely available to the public, supports sustained innovation in that domain and other sciences. The development builds on the FLAME project, which has been funded by NSF and industry for more than a decade.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

Note:  When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).

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(Showing: 1 - 10 of 13)
Chenhan D. Yu, Jianyu Huang, Woody Austin, Bo Xiao, George Biros "Performance optimization for the k-nearest neighbors kernel on x86 architectures" Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC '15) , 2015 http://dx.doi.org/10.1145/2807591.2807601
Eriksen, J. J.; Matthews, D. A.; Jørgensen, P.; Gauss, J. "Assessment of the Accuracy of Coupled Cluster Perturbation Theory for Open-Shell Systems. II. Quadruples Expansions" The Journal of Chemical Physics 2016 , v.144 , 2016 , p.194103
Eriksen, J. J.; Matthews, D. A.; Jørgensen, P.; Gauss, J. "Assessment of the Accuracy of Coupled Cluster Perturbation Theory for Open-Shell Systems. I. Triples Expansions" The Journal of Chemical Physics , v.144 , 2016 , p.194102
Field G. Van Zee, Robert A. van de Geijn. "BLIS: A Framework for Rapidly Instanting BLAS Functionality" ACM Transactions on Mathematical Software , v.41 , 2015 , p.Article 1 10.1145/2764454
Field G. Van Zee, Robert van de Geijn, and Gregorio Quintana-Orti "Restructuring the QR Algorithm for Performance" ACM Transactions on Mathematical Software , v.40 , 2014 , p.18:1 10.1145/2535371
Field G. Van Zee, Tyler Smith, Bryan Marker, Tze Meng Low, Robert A. van de Geijn, Francisco D. Igual, Mikhail Smelyanskiy, Xianyi Zhang, Michael Kistler, Vernon Austel, John Gunnels, Lee Killough. "The BLIS Framework: Experiments in Portability" ACM Transactions on Mathematical Software , v.42 , 2016 , p.Article N 10.1145/2699456
Janus J. Eriksen, Devin A. Matthews, Poul Jorgensen, and Juergen Gauss "Communication: The performance of non-iterative coupled cluster quadruples models" The Journal of Chemical Physics , v.143 , 2015 , p.041101
Kristensen, K.; Eriksen, J. J.; Matthews, D. A.; Olsen, J.; Jørgensen, P. "A View on Coupled Cluster Perturbation Theory Using a Bivariational Lagrangian Formulation" The Journal of Chemical Physics , v.144 , 2016 , p.064103
Martin D. Schatz, Tze Meng Low, Robert A. van de Geijn, Tamara G. Kolda "Exploiting Symmetry in Tensors for High Performance" SIAM Journal on Scientific Computing , v.36 , 2014 , p.C453 10.1137/130907215
Matthews, D. A.; Stanton, J. F. "Accelerating the Convergence of Higher-Order Coupled Cluster Methods" The Journal of Chemical Physics , v.143 , 2015 , p.204103
McClain, J.; Lischner, J.; Watson, T.; Matthews, D. A.; Ronca, E.; Louie, S. G.; Berkelbach, T. C.; Chan, G. K.-L. "Spectral Functions of the Uniform Electron Gas via Coupled-Cluster Theory and Comparison to the GW and Related Approximations" Physics Review B , v.93 , 2016 , p.235139
(Showing: 1 - 10 of 13)

PROJECT OUTCOMES REPORT

Disclaimer

This Project Outcomes Report for the General Public is displayed verbatim as submitted by the Principal Investigator (PI) for this award. Any opinions, findings, and conclusions or recommendations expressed in this Report are those of the PI and do not necessarily reflect the views of the National Science Foundation; NSF has not approved or endorsed its content.

Scientific computing is one of the four pillars of science, along with theoretical, experimental, and data driven discovery.  Scientific applications are often written in terms of linear algebra software libraries, which are therefore a critical infrastructure for scientific innovation.  For this reason, investing in a modern linear algebra software stack that can flexibly support current and future architectures and the demands of the most advanced computational methods broadly impacts science.

 

The intellectual merit of the project lay with the development of new techniques for designing and instantiating high-performance linear algebra.   This resulted in the BLAS-like Library Instantiation Software (BLIS) framework that supports rapid instantiation of a key set of linear algebra operations upon which higher-level functionality is traditionally built.  The grant also supported development and/or extension of the libflame and Elemental libraries that layer on top of BLIS.  The project additionally built onto key scientific software for quantum chemistry.

In addition to contributing to foundational knowledge about how to develop mathematical software, the broader impact of the project lies with the software libraries that were developed and have been released under open source licenses.  This software has been embraced by the scientific computing community and is also being distributed by industry.   The key fact is that these libraries are highly portable and easily adapted to new architectures, which has allowed established and new players in the field of high-performance and/or low power processors to deploy libraries for high-performance computation.  This has improved the competitiveness of a number of US companies in this domain.

 

The grant funded the training of undergraduate and graduate students, including members of underrepresented groups, who will become part of the next generation of computer and computational scientists.  The grant partially funded a Massive Open Online Course (MOOC) titled ``Linear Algebra: Foundations to Frontiers”, offered on the edX platform, which has exposed tens of thousands of participants to our NSF-sponsored research.

 

 


Last Modified: 11/02/2016
Modified by: Robert A Van De Geijn

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