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)
(Showing: 1 - 19 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
Krishnamoorthy, S; Baumgartner, G; Lam, CC; Nieplocha, J; Sadayappan, P
"Layout transformation support for the disk resident arrays framework"
JOURNAL OF SUPERCOMPUTING
, v.36
, 2006
, p.153
View record at
Web of Science
10.1007/s11227-006-7955-
Krishnamoorthy, S; Nieplocha, J; Sadayappan, P
"Data and computation abstractions for dynamic and irregular computations"
HIGH PERFORMANCE COMPUTING - HIPC 2005, PROCEEDINGS
, v.3769
, 2005
, p.258
View record at
Web of Science
Krishnan, S; Krishnamoorthy, S; Baumgartner, G; Cociorva, D; Lam, CC; Sadayappan, P; Ramanujam, J; Bernholdt, DE; Choppella, V
"Data locality optimization for synthesis of efficient out-of-core algorithms"
HIGH PERFORMANCE COMPUTING - HIPC 2003
, v.2913
, 2003
, p.406
View record at
Web of Science
Krishnan, S; Krishnamoorthy, S; Baumgartner, G; Lam, CC; Ramanujam, J; Sadayappan, P; Choppella, V
"Efficient synthesis of out-of-core algorithms using a nonlinear optimization solver"
JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING
, v.66
, 2006
, p.659
View record at
Web of Science
10.1016/j.jpdc.2005.06.01
Lu, QD; Gao, XY; Krishnamoorthy, S; Baumgartner, G; Ramanujam, J; Sadayappan, P
"Empirical performance-model driven data layout optimization"
LANGUAGES AND COMPILERS FOR HIGH PERFORMANCE COMPUTING
, v.3602
, 2005
, p.72
View record at
Web of Science
Nooijen, M; Baumgartner, G; Bernholdt, DE; Cociorva, D; Harrison, RJ; Hirata, S; Ramanujam, J; Sadayappan, P; Pitzer, RM; Auer, A
"Automatic synthesis of advanced electronic structure programs"
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
, v.225
, 2003
, p.U702
View record at
Web of Science
Sadayappan, P; Auer, A; Baumgartner, G; Bernholdt, DE; Bibireata, A; Cociorva, D; Choppella, V; Gao, XY; Harrison, RJ; Hirata, S; Krishanmoorthy, S; Krishnan, S; Lam, CC; Lu, QD; Nooijen, M; Pitzer, RM; Ramanujam, J; Sibityakov, A
"Automatic synthesis of high-performance parallel programs for electronic structure methods."
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
, v.226
, 2003
, p.U439
View record at
Web of Science
Sadayappan, P; Auer, A; Baumgartner, G; Bernholdt, DE; Harrison, RJ; Hirata, S; Lam, CC; Nooijen, M; Pitzer, RM; Ramanujam, J; Bibireata, A; Gao, XY; Krishnamoorthy, S; Krishnan, S; Lu, QD; Sibiryakov, A
"Performance optimization issues in automatic synthesis of high-performance codes for correlated electronic structure methods."
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
, v.228
, 2004
, p.U305
View record at
Web of Science
(Showing: 1 - 10 of 19)
(Showing: 1 - 19 of 19)
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