Award Abstract # 0121706
ITR/AP: Collaborative Research - Synthesis of High Performance Algorithms for Electronic Structure Calculations

NSF Org: CHE
Division Of Chemistry
Recipient: LOUISIANA STATE UNIVERSITY
Initial Amendment Date: September 24, 2001
Latest Amendment Date: September 24, 2001
Award Number: 0121706
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: August 31, 2007 (Estimated)
Total Intended Award Amount: $345,000.00
Total Awarded Amount to Date: $345,000.00
Funds Obligated to Date: FY 2001 = $345,000.00
History of Investigator:
  • Jagannathan Ramanujam (Principal Investigator)
     jxr@ece.lsu.edu
Recipient Sponsored Research Office: Louisiana State University
 202 HIMES HALL
 BATON ROUGE
 LA  US  70803-0001
(225)578-2760
Sponsor Congressional District: 06
Primary Place of Performance: Louisiana State University
 202 HIMES HALL
 BATON ROUGE
 LA  US  70803-0001
Primary Place of Performance
Congressional District:		 06
Unique Entity Identifier (UEI): ECQEYCHRNKJ4
Parent UEI:
NSF Program(s): ITR MEDIUM (GROUP) GRANTS
Primary Program Source: 01000102DB NSF RESEARCH & RELATED ACTIVIT
Program Reference Code(s): 0000, 1687, 1954, 9150, 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

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).

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

(Showing: 1 - 10 of 32)
A. Allam, J. Ramanujam, G. Baumgartner, and P. Sadayappan "Memory Minimization for Tensor Contractions using Integer Linear Programming" Proc. Workshop on Performance Optimization for High-Level Languages and Libraries (POHLL-06), held in conjunction with the 20th IEEE International Parallel & Distributed Processing Symposium (IPDPS 2006) , 2006
Atef Allam and J. Ramanujam "Dynamic Memory Usage Optimization using ILP" 2nd International Computer Engineering Conference: Engineering the Information Society (ICENCO'2006) , 2006
Auer, 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, AA; 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
D. Cociorva, G. Baumgartner, C. Lam, J. Ramanujam, and P. Sadayappan "Compiler Support for Optimizing Tensor Contraction Expressions in Quantum Chemistry Computations" Proc. Workshop on Performance Optimization for High-Level Languages and Libraries (POHLL-02), New York, NY , 2002
D. Cociorva, G. Baumgartner, C. Lam, P. Sadayappan, and J. Ramanujam "Compile-Time Optimizations for Tensor Contraction Expressions" Proc. 10th Workshop on Compilers for Parallel Computers (CPC 2003), Leiden, The Netherlands , 2003
(Showing: 1 - 10 of 32)

Please report errors in award information by writing to: awardsearch@nsf.gov.

Print this page

Back to Top of page

Top