Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models

Author

Baumgartner, Gerald ; Auer, Alexander ; Bernholdt, David E. ; Bibireata, Alina ; Choppella, Venkatesh ; Cociorva, Daniel ; Gao, Xiaoyang ; Harrison, Robert J. ; Hirata, So ; Krishnamoorthy, Sriram ; Krishnan, Sandhya ; Lam, Chi-Chung ; Lu, Qingda ; Nooije

Author_Institution

Dept. of Comput. Sci., Louisiana State Univ., Baton Rouge, LA, USA

Volume

93

Issue

2

fYear

2005

Firstpage

276

Lastpage

292

Abstract

This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel code tailored to the characteristics of the target architecture. Several components of the synthesis system are described, focusing on performance optimization issues that they address.

Keywords

ab initio calculations; chemistry computing; high level languages; parallel programming; quantum chemistry; specification languages; tensors; ab initio quantum chemistry models; electronic structure modeling; high level languages; high level specification; high performance parallel code; high performance parallel programs; optimization; program synthesis system; quantum chemistry computations; tensor contractions; Chemistry; Computer architecture; Computer science; Concurrent computing; Laboratories; Optimizing compilers; Physics computing; Quantum computing; Quantum mechanics; Tensile stress; Communication minimization; compiler optimizations; data locality optimization; domain-specific languages; high-level programming languages; memory-constrained optimization; tensor contraction expressions;

fLanguage

English

Journal_Title

Proceedings of the IEEE

Publisher

ieee

ISSN

0018-9219

Type

jour

DOI

10.1109/JPROC.2004.840311

Filename

1386652