Optimizing Compiler for Parallel Chemistry Simulations

Well designed domain specific languages have three important benefits: (1) the easy expression of problems, (2) the application of domain specific optimizations (including parallelization), and (3) dramatic improvements in productivity for their users. In this paper we describe a compiler and parall...

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Bibliographic Details
Published in:International journal of parallel programming 2009-04, Vol.37 (2), p.127-152
Main Authors: Cao, Jun, Goyal, Ayush, Novstrup, Krista A, Midkiff, Samuel P, Caruthers, James M
Format: Article
Language:English
Subjects:
Algebra
Algorithms
Chemistry
Compilers
Computer Science
Kinetics
Mathematical models
Optimization
Ordinary differential equations
Parallel processing
Polymerization
Processor Architectures
Programming languages
Researchers
Simulation
Software Engineering/Programming and Operating Systems
Studies
Theory of Computation
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Summary:Well designed domain specific languages have three important benefits: (1) the easy expression of problems, (2) the application of domain specific optimizations (including parallelization), and (3) dramatic improvements in productivity for their users. In this paper we describe a compiler and parallel runtime system for modeling the complex kinetics of rubber vulcanization and olefin polymerization that achieves all of these goals. The compiler allows the development of a system of ordinary differential equations describing a complex vulcanization reaction or single-site olefin polymerization reaction--a task that used to require months--to be done in hours. A specialized common sub-expression elimination and other algebraic optimizations sufficiently simplify the complex machine generated code to allow it to be compiled--eliminating all but 8.0% of the operations in our largest program and enabling over 60 times faster execution on our largest benchmark codes. The parallel runtime and dynamic load balancing scheme enables fast simulations of the model.
ISSN:0885-7458
1573-7640
DOI:10.1007/s10766-008-0087-0