Award Abstract # 0121676
ITR/AP: Collaborative Research - Synthesis of High Performance Algorithms for Electronic Structure Calculations

NSF Org: CHE
Division Of Chemistry
Recipient:
Initial Amendment Date: September 24, 2001
Latest Amendment Date: July 23, 2007
Award Number: 0121676
Award Instrument: Standard Grant
Program Manager: Celeste M. Rohlfing
CHE
 Division Of Chemistry
MPS
 Directorate for Mathematical and Physical Sciences
Start Date: September 15, 2001
End Date: September 30, 2007 (Estimated)
Total Intended Award Amount: $1,950,900.00
Total Awarded Amount to Date: $1,950,900.00
Funds Obligated to Date: FY 2001 = $1,950,900.00
History of Investigator:
  • Ponnuswamy Sadayappan (Principal Investigator)
    saday@cs.utah.edu
  • Russell Pitzer (Co-Principal Investigator)
  • Robert Harrison (Co-Principal Investigator)
  • David Bernholdt (Co-Principal Investigator)
  • Gerald Baumgartner (Co-Principal Investigator)
Recipient Sponsored Research Office: Ohio State University Research Foundation -DO NOT USE
1960 KENNY RD
Columbus
OH  US  43210-1016
(614)688-8734
Sponsor Congressional District: 03
Primary Place of Performance: Ohio State University
1960 KENNY RD
COLUMBUS
OH  US  43210-1016
Primary Place of Performance
Congressional District:
03
Unique Entity Identifier (UEI): QR7NH79713E5
Parent UEI:
NSF Program(s): ITR MEDIUM (GROUP) GRANTS
Primary Program Source: 01000102DB NSF RESEARCH & RELATED ACTIVIT
Program Reference Code(s): 0000, 1687, 1954, OTHR
Program Element Code(s): 168700
Award Agency Code: 4900
Fund Agency Code: 4900
Assistance Listing Number(s): 47.049

ABSTRACT

Ponnuswamy Sadayappan of Ohio State is supported by the Chemistry Division under the Information Technology Research (ITR) program to develop program synthesis tools that will facilitate high-performance parallel programming for electronic structure calculations. Co-PI's include Gerald Baumgartner and Russ Pitzer of Ohio State, Jagannathan Ramanujam of Louisiana State, and Marcel Nooijen of Princeton, (the latter two via collaborative proposals CHE-0121706 and CHE-0121383). This team of computer scientists and computational chemists will develop a tensor contraction engine that can synthesize efficient parallel code in Fortran or C from an input specification expressed in a high-level notation, for a number of target architectures. This tool will be made freely available to other developers of quantum chemistry software.

The development of high-performance parallel programs for scientific applications is complicated by the effects of algorithm choice on memory access costs and communication overhead. Currently available tools for software development and performance modeling/optimization do not provide adequate support to developers of scientific code. This research will provide a novel approach to the automated synthesis of high-performance parallel programs, with the particular emphasis on electronic structure codes widely employed in chemistry, physics, and materials science.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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(Showing: 1 - 10 of 19)
Auery, AA; Baumgartner, G; Bernholdt, DE; Bibireata, A; Choppella, V; Cociorva, D; Gao, XY; Harrison, R; Krishnamoorthy, S; Krishnan, S; Lam, CC; Lu, QD; Nooijen, M; Pitzer, R; Ramanujam, J; Sadayappan, P; Sibiryakov, A "Automatic code generation for many-body electronic structure methods: the tensor contraction engine" MOLECULAR PHYSICS , v.104 , 2006 , p.211 View record at Web of Science 10.1080/0026897050027578
Baumgartner, G; Auer, A; Bernholdt, DE; Bibireata, A; Choppella, V; Cociorva, D; Gao, XY; Harrison, RJ; Hirata, S; Krishnamoorthy, S; Krishnan, S; Lam, CC; Lu, QD; Nooijen, M; Pitzer, RM; Ramanujam, J; Sadayappan, P; Sibiryakov, A "Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models" PROCEEDINGS OF THE IEEE , v.93 , 2005 , p.276 View record at Web of Science 10.1109/JPROC.2004.84031
Baumgartner, G; Cociorva, D; Bibireata, A; Gao, XY; Krishnamoorthy, S; Krishnan, S; Lam, CC; Lu, QD; Sibiryakov, A; Pitzer, RM; Sadayappan, P; Bernholdt, DE; Choppella, V; Hirata, S; Ramanujam, J; Nooijen, M; Auer, A "Computer aided implementation of many-body methods: The tensor contraction engine." ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY , v.226 , 2003 , p.U303 View record at Web of Science
Bernholdt, DE; Auer, A; Baumgartner, G; Bibireata, A; Choppella, V; Cociorva, D; Gao, XY; Harrison, RJ; Hirata, S; Krishnamoorthy, S; Krishnan, S; Lam, CC; Lu, QD; Nooijen, M; Pitzer, RM; Ramanujam, J; Sadayappan, P; Sibiryakov, A "Synthesizing highly optimized code for correlated electronic structure calculations." ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY , v.226 , 2003 , p.U426 View record at Web of Science
Bibireata, A; Krishnan, S; Baumgartner, G; Cociorva, D; Lam, CC; Sadayappan, P; Ramanujam, J; Bernholdt, DE; Choppella, V "Memory-constrained data locality optimization for tensor contractions" LANGUAGES AND COMPILERS FOR PARALLEL COMPUTING , v.2958 , 2004 , p.93 View record at Web of Science
Cociorva, D; Baumgartner, G; Lam, CC; Sadayappan, P; Ramanujam, J "Memory-constrained communication minimization for a class of array computations" LANGUAGES AND COMPILERS FOR PARALLEL COMPUTING , v.2481 , 2005 , p.1 View record at Web of Science
Cociorva, D; Baumgartner, G; Lam, CC; Sadayappan, P; Ramanujam, J; Nooijen, M; Bernholdt, DE; Harrison, R "Space-time trade-off optimization for a class of electronic structure calculations" ACM SIGPLAN NOTICES , v.37 , 2002 , p.177 View record at Web of Science
Gao, X; Krishnamoorthy, S; Sahoo, SK; Lam, CC; Baumgartner, G; Ramanujam, J; Sadayappan, P "Efficient search-space pruning for integrated fusion and tiling transformations" CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE , v.19 , 2007 , p.2425 View record at Web of Science 10.1002/cpe.118
Hartono, A; Lu, QD; Gao, XY; Krishnamoorthy, S; Nooijen, M; Baumgartner, G; Bernholdt, DE; Choppella, V; Pitzer, RM; Ramanujam, J; Rountev, A; Sadayappan, P "Identifying cost-effective common subexpressions to reduce operation count in tensor contraction evaluations" COMPUTATIONAL SCIENCE - ICCS 2006, PT 1, PROCEEDINGS , v.3991 , 2006 , p.267 View record at Web of Science
Hartono, A; Sibiryakov, A; Nooijen, M; Baumgartner, G; Bernholdt, DE; Hirata, S; Lam, CC; Pitzer, RM; Ramanujam, J; Sadayappan, P "Automated operation minimization of tensor contraction expressions in electronic structure calculations" COMPUTATIONAL SCIENCE - ICCS 2005, PT 1, PROCEEDINGS , v.3514 , 2005 , p.155 View record at Web of Science
Krishnamoorthy, S; Baumgartner, G; Lam, CC; Nieplocha, J; Sadayappan, P "Efficient layout transformation for disk-based multidimensional arrays" HIGH PERFORMANCE COMPUTING - HIPC 2004 , v.3296 , 2004 , p.386 View record at Web of Science
(Showing: 1 - 10 of 19)

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