Towards Automatic Synthesis of High-Performance Codes for Electronic Structure Calculations: Data Locality Optimization

The goal of our project is the development of a program synthesis system to facilitate the development of high-performance parallel programs for a class of computations encountered in computational chemistry and computational physics. These computations are expressible as a set of tensor contractions and arise in electronic structure calculations. This paper provides an overview of a planned synthesis system that will take as input a high-level specification of the computation and generate high-performance parallel code for a number of target architectures. We focus on an approach to performing data locality optimization in this context. Preliminary experimental results on an SGI Origin 2000 are encouraging and demonstrate that the approach is effective.