A language and a system for program optimization

Hardware complexity has increased over time, and as architectures evolve and new ones are adopted, programs must often be altered by numerous optimizations to attain maximum computing power on each target environment. As a result, the code becomes unrecognizable over time, hard to maintain, and challenging to modify. Furthermore, as the code evolves, it is hard to keep the optimizations up to date. The need to develop and maintain separate versions of the application for each target platform is an immense undertaking, especially for the large and long-lived applications commonly found in the high-performance computing (HPC) community. This dissertation presents Locus, a new system, and a language for optimizing complex, long-lived applications for different platforms. We describe the requirements that we believe are necessary for making automatic performance tuning widely adopted. We present the design and implementation of a system that fulfills these requirements. It includes a domain-specific language that can represent complex collections of transformations, an interface to integrate external modules, and a database to manage platform-specific efficient code. The database allows the system’s users to access optimized code without having to install the code generation toolset. The Locus language allows the definition of a search space combined with the programming of optimization sequences separated from the application’s reference code. After all, we present an approach for performance portability. Our thesis is that we can ameliorate the difficulty of optimizing applications using a methodology based on optimization programming and automated empirical search. Our system automatically selects, generates, and executes candidate implementations to find the one with the best performance. We present examples to illustrate the power and simplicity of the language. The experimental evaluation shows that exploring the space of candidate implementations typically leads to better performing codes than those produced by conventional compiler optimizations that are based solely on heuristics. Locus was able to generate a matrix-matrix multiplication code that outperformed the IBM XLC internal hand-optimized version by 2× on the Power 9 processors. On Intel E5, Locus generates code with performance comparable to Intel MKL’s. We also improve performance relative to the reference implementation of up to 4× on stencil computations. Locus ability to integrate complex search spaces with optimization sequences can result in very complicated optimization programs. Locus compiler applies optimizations to remove from the optimization sequences unnecessary search statements making the exploration for faster implementations more accessible. We optimize matrix transpose, matrix-matrix multiplication, fast Fourier transform, symmetric eigenproblem, and sparse matrix-vector multiplication through divide and conquer. We implement three strategies using the Locus language to create search spaces to find the best shapes of the base case and the best ways of subdividing the problem. The search space representation for the divide-and-conquer strategy uses a combination of recursion and OR blocks. The Locus compiler automatically expands the recursion and ensures that the search space is correctly represented. The results showed that the empirical search was important to improve performance by generating faster base cases and finding the best splitting. We also use Locus to optimize large, complex applications. We match the performance of hand-optimized kernels of the Kripke transport code for different input data layouts. The Plascom2 multi-physics application is optimized to find the best way to use a multi-core CPU and GPU. The use of Tangram, Hydra, and OpenMP provided an interesting search space that improved performance by approximately 4.3× on ZAXPY and ZXDOTY kernels. Lastly, in a similar fashion to how a compiler works, we applied a search space representing a collection of optimization sequences to 856 loops extracted from 16 benchmarks that resulted in good performance improvements

Mixed-Precision Numerical Linear Algebra Algorithms: Integer Arithmetic Based LU Factorization and Iterative Refinement for Hermitian Eigenvalue Problem

Mixed-precision algorithms are a class of algorithms that uses low precision in part of the algorithm in order to save time and energy with less accurate computation and communication. These algorithms usually utilize iterative refinement processes to improve the approximate solution obtained from low precision to the accuracy we desire from doing all the computation in high precision. Due to the demand of deep learning applications, there are hardware developments offering different low-precision formats including half precision (FP16), Bfloat16 and integer operations for quantized integers, which uses integers with a shared scalar to represent a set of equally spaced numbers. As new hardware architectures focus on bringing performance in these formats, the mixed-precision algorithms have more potential leverage on them and outmatch traditional fixed-precision algorithms. This dissertation consists of two articles. In the first article, we adapt one of the most fundamental algorithms in numerical linear algebra---LU factorization with partial pivoting--- to use integer arithmetic. With the goal of obtaining a low accuracy factorization as the preconditioner of generalized minimal residual (GMRES) to solve systems of linear equations, the LU factorization is adapted to use two different fixed-point formats for matrices L and U. A left-looking variant is also proposed for matrices with unbounded column growth. Finally, GMRES iterative refinement has shown that it can work on matrices with condition numbers up to 10000 with the algorithm that uses int16 as input and int32 accumulator for the update step. The second article targets symmetric and Hermitian eigenvalue problems. In this section we revisit the SICE algorithm from Dongarra et al. By applying the Sherman-Morrison formula on the diagonally-shifted tridiagonal systems, we propose an updated SICE-SM algorithm. By incorporating the latest two-stage algorithms from the PLASMA and MAGMA software libraries for numerical linear algebra, we achieved up to 3.6x speedup using the mixed-precision eigensolver with the blocked SICE-SM algorithm for iterative refinement when compared with full double complex precision solvers for the cases with a portion of eigenvalues and eigenvectors requested

Studies in Rheology: Molecular Simulation and Theory

With an enormous advance in the capability of computers during the last fewdecades, the computer simulation has become an important tool for scientific researches in many areas such as physics, chemistry, biology, and so on. In particular, moleculardynamics (MD) simulations have been proven to be of a great help in understanding the rheology of complex fluids from the fundamental microscopic viewpoint. There are two important standard flows in rheology: shear flow and elongational flow. While there exist suitable nonequilibrium MD (NEMD) algorithms of shear flows, such as the Lees-Edwards purely boundary-driven algorithm and the so-called SLLOD algorithm as a field-driven algorithm, a proper NEMD algorithm for elongational flow has been lacking. The main difficulty of simulating elongational flow lies in the limited simulation time available due to the contraction of one or two dimensions dictated by itskinematics. This problem, however, has been partially resolved by Kraynik and Reinelt’s ingenious discovery of the temporal and spatial periodicity of lattice vectors in planar elongational flow (PEF). Although there have been a few NEMD simulations of PEF using their idea, another serious defect has recently been reported when using the SLLOD algorithm in PEF: for adiabatic systems, the total linear momentum of the system in the contracting direction grows exponentially with time, which eventually leads to an aphysical phase transition.This problem has been completely resolved by using the so-called ‘proper-SLLOD’ or ‘p-SLLOD’ algorithm, whose development has been one of the mainaccomplishments of this study. The fundamental correctness of the p-SLLOD algorithm has been demonstrated quite thoroughly in this work through detailed theoretical analyses together with direct simulation results. Both theoretical and simulation works achieved in this research are expected to play a significant role in advancing the knowledge of rheology, as well as that of NEMD simulation itself for other types of flow in general. Another important achievement in this work is the demonstration of the possibility of predicting a liquid structure in nonequilibrium states by employing a concept of ‘hypothetical’ nonequilibrium potentials. The methodology developed in this work has been shown to have good potential for further developments in this field

Activities of the Institute for Computer Applications in Science and Engineering (ICASE)

This report summarizes research conducted at the Institute for Computer Applications Science and Engineering in applied mathematics, numerical analysis, and computer science during the period October 2, 1987 through March 31, 1988

Knowledge-Based Automatic Generation of Linear Algebra Algorithms and Code

This dissertation focuses on the design and the implementation of domain-specific compilers for linear algebra matrix equations. The development of efficient libraries for such equations, which lie at the heart of most software for scientific computing, is a complex process that requires expertise in a variety of areas, including the application domain, algorithms, numerical analysis and high-performance computing. Moreover, the process involves the collaboration of several people for a considerable amount of time. With our compilers, we aim to relieve the developers from both designing algorithms and writing code, and to generate routines that match or even surpass the performance of those written by human experts.Comment: Dissertatio

hp-mesh adaptation for 1-D multigroup neutron diffusion problems

In this work, we propose, implement and test two fully automated mesh adaptation methods for 1-D multigroup eigenproblems. The first method is the standard hp-adaptive refinement strategy and the second technique is a goal-oriented hp-adaptive refinement strategy. The hp-strategies deliver optimal guaranteed solutions obtained with exponential convergence rates with respect to the number of unknowns. The goal-oriented method combines the standard hp-adaptation technique with a goal-oriented adaptivity based on the simultaneous solution of an adjoint problem in order to compute quantities of interest, such as reaction rates in a sub-domain or point-wise fluxes or currents. These algorithms are tested for various multigroup 1-D diffusion problems and the numerical results confirm the optimal, exponential convergence rates predicted theoretically

Roadmap on electronic structure codes in the exascale era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry, and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing