A domain-specific language and matrix-free stencil code for investigating electronic properties of Dirac and topological materials

We introduce PVSC-DTM (Parallel Vectorized Stencil Code for Dirac and Topological Materials), a library and code generator based on a domain-specific language tailored to implement the specific stencil-like algorithms that can describe Dirac and topological materials such as graphene and topological insulators in a matrix-free way. The generated hybrid-parallel (MPI+OpenMP) code is fully vectorized using Single Instruction Multiple Data (SIMD) extensions. It is significantly faster than matrix-based approaches on the node level and performs in accordance with the roofline model. We demonstrate the chip-level performance and distributed-memory scalability of basic building blocks such as sparse matrix-(multiple-) vector multiplication on modern multicore CPUs. As an application example, we use the PVSC-DTM scheme to (i) explore the scattering of a Dirac wave on an array of gate-defined quantum dots, to (ii) calculate a bunch of interior eigenvalues for strong topological insulators, and to (iii) discuss the photoemission spectra of a disordered Weyl semimetal.Comment: 16 pages, 2 tables, 11 figure

Autotuning Stencil Computations with Structural Ordinal Regression Learning

Stencil computations expose a large and complex space of equivalent implementations. These computations often rely on autotuning techniques, based on iterative compilation or machine learning (ML), to achieve high performance. Iterative compilation autotuning is a challenging and time-consuming task that may be unaffordable in many scenarios. Meanwhile, traditional ML autotuning approaches exploiting classification algorithms (such as neural networks and support vector machines) face difficulties in capturing all features of large search spaces. This paper proposes a new way of automatically tuning stencil computations based on structural learning. By organizing the training data in a set of partially-sorted samples (i.e., rankings), the problem is formulated as a ranking prediction model, which translates to an ordinal regression problem. Our approach can be coupled with an iterative compilation method or used as a standalone autotuner. We demonstrate its potential by comparing it with state-of-the-art iterative compilation methods on a set of nine stencil codes and by analyzing the quality of the obtained ranking in terms of Kendall rank correlation coefficients

Doctor of Philosophy in Computer Science

dissertationStencil computations are operations on structured grids. They are frequently found in partial differential equation solvers, making their performance critical to a range of scientific applications. On modern architectures where data movement costs dominate computation, optimizing stencil computations is a challenging task. Typically, domain scientists must reduce and orchestrate data movement to tackle the memory bandwidth and latency bottlenecks. Furthermore, optimized code must map efficiently to ever increasing parallelism on a chip. This dissertation studies several stencils with varying arithmetic intensities, thus requiring contrasting optimization strategies. Stencils traditionally have low arithmetic intensity, making their performance limited by memory bandwidth. Contemporary higher-order stencils are designed to require smaller grids, hence less memory, but are bound by increased floating-point operations. This dissertation develops communication-avoiding optimizations to reduce data movement in memory-bound stencils. For higher-order stencils, a novel transformation, partial sums, is designed to reduce the number of floating-point operations and improve register reuse. These optimizations are implemented in a compiler framework, which is further extended to generate parallel code targeting multicores and graphics processor units (GPUs). The augmented compiler framework is then combined with autotuning to productively address stencil optimization challenges. Autotuning explores a search space of possible implementations of a computation to find the optimal code for an execution context. In this dissertation, autotuning is used to compose sequences of optimizations to drive the augmented compiler framework. This compiler-directed autotuning approach is used to optimize stencils in the context of a linear solver, Geometric Multigrid (GMG). GMG uses sequences of stencil computations, and presents greater optimization challenges than isolated stencils, as interactions between stencils must also be considered. The efficacy of our approach is demonstrated by comparing the performance of generated code against manually tuned code, over commercial compiler-generated code, and against analytic performance bounds. Generated code outperforms manually optimized codes on multicores and GPUs. Against Intel's compiler on multicores, generated code achieves up to 4x speedup for stencils, and 3x for the solver. On GPUs, generated code achieves 80% of an analytically computed performance bound