Optimizing the Four-Index Integral Transform Using Data Movement Lower Bounds Analysis

International audienceThe four-index integral transform is a fundamental and com-putationally demanding calculation used in many computational chemistry suites such as NWChem. It transforms a four-dimensional tensor from one basis to another. This transformation is most efficiently implemented as a sequence of four tensor contractions that each contract a four-dimensional tensor with a two-dimensional transformation matrix. Differing degrees of permutation symmetry in the intermediate and final tensors in the sequence of contractions cause intermediate tensors to be much larger than the final tensor and limit the number of electronic states in the modeled systems. Loop fusion, in conjunction with tiling, can be very effective in reducing the total space requirement, as well as data movement. However, the large number of possible choices for loop fusion and tiling, and data/computation distribution across a parallel system, make it challenging to develop an optimized parallel implementation for the four-index integral transform. We develop a novel approach to address this problem, using lower bounds modeling of data movement complexity. We establish relationships between available aggregate physical memory in a parallel computer system and ineffective fusion configurations, enabling their pruning and consequent identification of effective choices and a characterization of optimality criteria. This work has resulted in the development of a significantly improved implementation of the four-index transform that enables higher performance and the ability to model larger electronic systems than the current implementation in the NWChem quantum chemistry software suite

Efficient Search-Space Pruning for Integrated Fusion and Tiling Transformations

Abstract. Compile-time optimizations involve a number of transformations such as loop permutation, fusion, tiling, array contraction, etc. Determination of the choice of these transformations that minimizes the execution time is a challenging task. We address this problem in the context of tensor contraction expressions involving arrays too large to fit in main memory. Domain-specific features of the computation are exploited to develop an integrated framework that facilitates the exploration of the entire search space of optimizations. In this paper, we discuss the exploration of the space of loop fusion and tiling transformations in order to minimize the disk I/O cost. These two transformations are integrated and pruning strategies are presented that significantly reduce the number of loop structures to be evaluated for subsequent transformations. The evaluation of the framework using representative contraction expressions from quantum chemistry shows a dramatic reduction in the size of the search space using the strategies presented.

Search-based Model-driven Loop Optimizations for Tensor Contractions

Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. The Tensor Contraction Engine (TCE) is a high-level program synthesis system that facilitates the generation of high-performance parallel programs from tensor contraction equations. We are developing a new software infrastructure for the TCE that is designed to allow experimentation with optimization algorithms for modern computing platforms, including for heterogeneous architectures employing general-purpose graphics processing units (GPGPUs). In this dissertation, we present improvements and extensions to the loop fusion optimization algorithm, which can be used with cost models, e.g., for minimizing memory usage or for minimizing data movement costs under a memory constraint. We show that our data structure and pruning improvements to the loop fusion algorithm result in significant performance improvements that enable complex cost models being use for large input equations. We also present an algorithm for optimizing the fused loop structure of handwritten code. It determines the regions in handwritten code that are safe to be optimized and then runs the loop fusion algorithm on the dependency graph of the code. Finally, we develop an optimization framework for generating GPGPU code consisting of loop fusion optimization with a novel cost model, tiling optimization, and layout optimization. Depending on the memory available on the GPGPU and the sizes of the tensors, our framework decides which processor (CPU or GPGPU) should perform an operation and where the result should be moved. We present extensive measurements for tuning the loop fusion algorithm, for validating our optimization framework, and for measuring the performance characteristics of GPGPUs. Our measurements demonstrate that our optimization framework outperforms existing general-purpose optimization approaches both on multi-core CPUs and on GPGPUs