Performance Modeling and Prediction for the Scalable Solution of Partial Differential Equations on Unstructured Grids

This dissertation studies the sources of poor performance in scientific computing codes based on partial differential equations (PDEs), which typically perform at a computational rate well below other scientific simulations (e.g., those with dense linear algebra or N-body kernels) on modern architectures with deep memory hierarchies. We identify that the primary factors responsible for this relatively poor performance are: insufficient available memory bandwidth, low ratio of work to data size (good algorithmic efficiency), and nonscaling cost of synchronization and gather/scatter operations (for a fixed problem size scaling). This dissertation also illustrates how to reuse the legacy scientific and engineering software within a library framework. Specifically, a three-dimensional unstructured grid incompressible Euler code from NASA has been parallelized with the Portable Extensible Toolkit for Scientific Computing (PETSc) library for distributed memory architectures. Using this newly instrumented code (called PETSc-FUN3D) as an example of a typical PDE solver, we demonstrate some strategies that are effective in tolerating the latencies arising from the hierarchical memory system and the network. Even on a single processor from each of the major contemporary architectural families, the PETSc-FUN3D code runs from 2.5 to 7.5 times faster than the legacy code on a medium-sized data set (with approximately 105 degrees of freedom). The major source of performance improvement is the increased locality in data reference patterns achieved through blocking, interlacing, and edge reordering. To explain these performance gains, we provide simple performance models based on memory bandwidth and instruction issue rates. Experimental evidence, in terms of translation lookaside buffer (TLB) and data cache miss rates, achieved memory bandwidth, and graduated floating point instructions per memory reference, is provided through accurate measurements with hardware counters. The performance models and experimental results motivate algorithmic and software practices that lead to improvements in both parallel scalability and per-node performance. We identify the bottlenecks to scalability (algorithmic as well as implementation) for a fixed-size problem when the number of processors grows to several thousands (the expected level of concurrency on terascale architectures). We also evaluate the hybrid programming model (mixed distributed/shared) from a performance standpoint

Composing Scalable Nonlinear Algebraic Solvers

Most efficient linear solvers use composable algorithmic components, with the most common model being the combination of a Krylov accelerator and one or more preconditioners. A similar set of concepts may be used for nonlinear algebraic systems, where nonlinear composition of different nonlinear solvers may significantly improve the time to solution. We describe the basic concepts of nonlinear composition and preconditioning and present a number of solvers applicable to nonlinear partial differential equations. We have developed a software framework in order to easily explore the possible combinations of solvers. We show that the performance gains from using composed solvers can be substantial compared with gains from standard Newton-Krylov methods.Comment: 29 pages, 14 figures, 13 table

Towards Efficient and Scalable Discontinuous Galerkin Methods for Unsteady Flows

openNegli ultimi anni, la crescente disponibilit`a di risorse computazionali ha contribuito alla diffusione della fluidodinamica computazionale per la ricerca e per la progettazione industriale. Uno degli approcci pi promettenti si basa sul metodo agli elementi finiti discontinui di Galerkin (dG). Nell’ambito di queste metodologie, il contributo della tesi e' triplice. Innanzi- tutto, il lavoro introduce un algoritmo di parallelizzazione ibrida MPI/OpenMP per l’utilizzo efficiente di risorse di super calcolo. In secondo luogo, propone strategie di soluzione efficienti, scalabili e con limitata allocazione di memoria per la soluzione di problemi complessi. Infine, confronta le strategie di soluzione introdotte con nuove tecniche di discretizzazione dette “ibridizzabili”, su problemi riguardanti la soluzione delle equazioni di Navier–Stokes non stazionarie. L’efficienza computazionale e' stata valutata su casi di crescente complessita' riguardanti la simulazione della turbolenza. In primo luogo, e' stata considerata la convezione naturale di Rayleigh-Benard e il flusso turbolento in un canale a numeri di Reynolds moderatamente alti. Le strategie di soluzione proposte sono risultate fino a cinque volte piu` veloci rispetto ai metodi standard allocando solamente il 7% della memoria. In secondo luogo, e' stato analizzato il flusso attorno ad una piastra piana con bordo arrotondato sottoposta a diversi livelli di turbolenza in ingresso. Nonostante la maggiore complessità' dovuta all’uso di elementi curvi ed anisotropi, l’algoritmo proposto e' risultato oltre tre volte piu` veloce allocando il 15% della memoria rispetto ad un metodo standard. Concludendo, viene riportata la simulazione del “Boeing Rudimentary Landing Gear” a Re = 10^6. In tutti i casi i risultati ottenuti sono in ottimo accordo con i dati sperimentali e con precedenti simulazioni numeriche pubblicate in letteratura.In recent years the increasing availability of High Performance Computing (HPC) resources strongly promoted the widespread of high fidelity simulations, such as the Large Eddy Simulation (LES), for industrial research and design. One of the most promising approaches to those kind of simulations is based on the discontinuous Galerkin (dG) discretization method. The contribution of the thesis towards this research area is three-fold. First, the work introduces an efficient hybrid MPI/OpenMP parallelisation paradigm to fruitfully exploit large HPC facilities. Second, it reports efficient, scalable and memory saving solution strategies for stiff dG discretisations. Third, it compares those solution strategies, for the first time using the same numerical framework, to hybridizable discontinuous Galerkin (HDG) methods, including a novel implementation of a p-multigrid preconditioning approach, on unsteady flow problems involving the solution of the NavierStokes equations. The improvements in computational efficiency have been evaluated on cases of growing complexity involving large eddy simulations of turbulent flows. First, the Rayleigh-Benard convection problem and the turbulent channel flow at moderately high Reynolds numbers is presented. The solution strategies proposed resulted up to five times faster than standard matrix-based methods while al- locating the 7% of the memory. A second family of test cases involve the LES simulation of a rounded leading edge flat plate under different levels of free-stream turbulence. Although the increased stiffness of the iteration matrix due to the use of curved and stretched elements, the solver resulted more than three times faster while allocating the 15% of the memory if compared to standard methods. Finally, the large eddy simulation of the Boeing Rudimentary Landing Gear at Re = 10^6 is reported. In all the cases, a remarkable agreement with experimental data as well as previous numerical simulations is documented.INGEGNERIA INDUSTRIALEopenFranciolini, Matte

Performance and Energy Optimization of the Iterative Solution of Sparse Linear Systems on Multicore Processors

En esta tesis doctoral se aborda la solución de sistemas dispersos de ecuaciones lineales utilizando métodos iterativos precondicionados basados en subespacios de Krylov. En concreto, se centra en ILUPACK, una biblioteca que implementa precondicionadores de tipo ILU multinivel para la solución eficiente de sistemas lineales dispersos. El incremento en el número de ecuaciones, y la aparición de nuevas arquitecturas, motiva el desarrollo de una versión paralela de ILUPACK que optimice tanto el tiempo de ejecución como el consumo energético en arquitecturas multinúcleo actuales y en clusters de nodos construidos con esta tecnología. El objetivo principal de la tesis es el diseño, implementación y valuación de resolutores paralelos energéticamente eficientes para sistemas lineales dispersos orientados a procesadores multinúcleo así como aceleradores hardware como el Intel Xeon Phi. Para lograr este objetivo, se aprovecha el paralelismo de tareas mediante OmpSs y MPI, y se desarrolla un entorno automático para detectar ineficiencias energéticas.In this dissertation we target the solution of large sparse systems of linear equations using preconditioned iterative methods based on Krylov subspaces. Specifically, we focus on ILUPACK, a library that offers multi-level ILU preconditioners for the effective solution of sparse linear systems. The increase of the number of equations and the introduction of new HPC architectures motivates us to develop a parallel version of ILUPACK which optimizes both execution time and energy consumption on current multicore architectures and clusters of nodes built from this type of technology. Thus, the main goal of this thesis is the design, implementation and evaluation of parallel and energy-efficient iterative sparse linear system solvers for multicore processors as well as recent manycore accelerators such as the Intel Xeon Phi. To fulfill the general objective, we optimize ILUPACK exploiting task parallelism via OmpSs and MPI, and also develope an automatic framework to detect energy inefficiencies

Efficient Nonlinear Solvers for Nodal High-Order Finite Elements in 3D

Conventional high-order finite element methods are rarely used for industrial problems because the Jacobian rapidly loses sparsity as the order is increased, leading to unaffordable solve times and memory requirements. This effect typically limits order to at most quadratic, despite the favorable accuracy and stability properties offered by quadratic and higher order discretizations. We present a method in which the action of the Jacobian is applied matrix-free exploiting a tensor product basis on hexahedral elements, while much sparser matrices based on Q 1 sub-elements on the nodes of the high-order basis are assembled for preconditioning. With this "dual-order” scheme, storage is independent of spectral order and a natural taping scheme is available to update a full-accuracy matrix-free Jacobian during residual evaluation. Matrix-free Jacobian application circumvents the memory bandwidth bottleneck typical of sparse matrix operations, providing several times greater floating point performance and better use of multiple cores with shared memory bus. Computational results for the p-Laplacian and Stokes problem, using block preconditioners and AMG, demonstrate mesh-independent convergence rates and weak (bounded) dependence on order, even for highly deformed meshes and nonlinear systems with several orders of magnitude dynamic range in coefficients. For spectral orders around 5, the dual-order scheme requires half the memory and similar time to assembled quadratic (Q 2) elements, making it very affordable for general us

RIACS

Topics considered include: high-performance computing; cognitive and perceptual prostheses (computational aids designed to leverage human abilities); autonomous systems. Also included: development of a 3D unstructured grid code based on a finite volume formulation and applied to the Navier-stokes equations; Cartesian grid methods for complex geometry; multigrid methods for solving elliptic problems on unstructured grids; algebraic non-overlapping domain decomposition methods for compressible fluid flow problems on unstructured meshes; numerical methods for the compressible navier-stokes equations with application to aerodynamic flows; research in aerodynamic shape optimization; S-HARP: a parallel dynamic spectral partitioner; numerical schemes for the Hamilton-Jacobi and level set equations on triangulated domains; application of high-order shock capturing schemes to direct simulation of turbulence; multicast technology; network testbeds; supercomputer consolidation project

Matrix-free finite-element computations at extreme scale and for challenging applications

For numerical computations based on finite element methods (FEM), it is common practice to assemble the system matrix related to the discretized system and to pass this matrix to an iterative solver. However, the assembly step can be costly and the matrix might become locally dense, e.g., in the context of high-order, high-dimensional, or strongly coupled multicomponent FEM, leading to high costs when applying the matrix due to limited bandwidth on modern CPU- and GPU-based hardware. Matrix-free algorithms are a means of accelerating FEM computations on HPC systems, by applying the effect of the system matrix without assembling it. Despite convincing arguments for matrix-free computations as a means of improving performance, their usage still tends to be an exception at the time of writing of this thesis, not least because they have not yet proven their applicability in all areas of computational science, e.g., solid mechanics. In this thesis, we further develop a state-of-the-art matrix-free framework for high-order FEM computations with focus on the preconditioning and adopt it in novel application fields. In the context of high-order FEM, we develop means of improving cache efficiency by interleaving cell loops with vector updates, which we use to increase the throughput of preconditioned conjugate gradient methods and of block smoothers based on additive Schwarz methods; we also propose an algorithm for the fast application of hanging-node constraints in 3D for up to 137 refinement configurations. We develop efficient geometric and polynomial multigrid solvers with optimized transfer operators, whose performance is experimentally investigated in detail in the context of locally refined meshes, indicating the superiority of global-coarsening algorithms. We apply the developed solvers in the context of novel stage-parallel implicit Runge–Kutta methods and demonstrate the benefit of stage–parallel solvers in decreasing the time to solution at the scaling limit. Novel challenging application fields of matrix-free computations include high-dimensional computational plasma physics, solid-state-sintering simulations with a high and dynamically changing number of strongly coupled components, and coupled multiphysics problems with evaluation and integration at arbitrary points. In the context of these fields, we detail computational challenges, propose modified versions of the standard matrix-free algorithms for high-performance computing, and discuss preconditioning-related topics. The efficiency of the derived algorithms on the node level and at extreme scales is demonstrated experimentally on SuperMUC-NG, one of Germany’s leading supercomputers, with up to 150k processes and by solving systems of up to 5 × 1012 unknowns. Such problem sizes would not be conceivable for equivalent matrix-based algorithms. The major achievements of this thesis allow to run larger simulations faster and more efficiently, enabling progress and new possibilities for a range of application fields in computational science

Statistical and Machine Learning Techniques Applied to Algorithm Selection for Solving Sparse Linear Systems

There are many applications and problems in science and engineering that require large-scale numerical simulations and computations. The issue of choosing an appropriate method to solve these problems is very common, however it is not a trivial one, principally because this decision is most of the times too hard for humans to make, or certain degree of expertise and knowledge in the particular discipline, or in mathematics, are required. Thus, the development of a methodology that can facilitate or automate this process and helps to understand the problem, would be of great interest and help. The proposal is to utilize various statistically based machine-learning and data mining techniques to analyze and automate the process of choosing an appropriate numerical algorithm for solving a specific set of problems (sparse linear systems) based on their individual properties