Title :
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
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;
Journal_Title :
Proceedings of the IEEE
DOI :
10.1109/JPROC.2004.840311
