Automatic Performance Optimization on Heterogeneous Computer Systems using Manycore Coprocessors

Emerging computer architectures and advanced computing technologies, such as Intel’s Many Integrated Core (MIC) Architecture and graphics processing units (GPU), provide a promising solution to employ parallelism for achieving high performance, scalability and low power consumption. As a result, accelerators have become a crucial part in developing supercomputers. Accelerators usually equip with different types of cores and memory. It will compel application developers to reach challenging performance goals. The added complexity has led to the development of task-based runtime systems, which allow complex computations to be expressed as task graphs, and rely on scheduling algorithms to perform load balancing between all resources of the platforms. Developing good scheduling algorithms, even on a single node, and analyzing them can thus have a very high impact on the performance of current HPC systems. Load balancing strategies, at different levels, will be critical to obtain an effective usage of the heterogeneous hardware and to reduce the impact of communication on energy and performance. Implementing efficient load balancing algorithms, able to manage heterogeneous hardware, can be a challenging task, especially when a parallel programming model for distributed memory architecture. In this paper, we presents several novel runtime approaches to determine the optimal data and task partition on heterogeneous platforms, targeting the Intel Xeon Phi accelerated heterogeneous systems

ExaGeoStatR: A Package for Large-Scale Geostatistics in R

Parallel computing in Gaussian process calculation becomes a necessity for avoiding computational and memory restrictions associated with Geostatistics applications. The evaluation of the Gaussian log-likelihood function requires O(n^2) storage and O(n^3) operations where n is the number of geographical locations. In this paper, we present ExaGeoStatR, a package for large-scale Geostatistics in R that supports parallel computation of the maximum likelihood function on shared memory, GPU, and distributed systems. The parallelization depends on breaking down the numerical linear algebra operations into a set of tasks and rendering them for a task-based programming model. ExaGeoStatR supports several maximum likelihood computation variants such as exact, Diagonal Super Tile (DST), and Tile Low-Rank (TLR) approximation besides providing a tool to generate large-scale synthetic datasets which can be used to test and compare different approximations methods. The package can be used directly through the R environment without any C, CUDA, or MPIknowledge. Here, we demonstrate the ExaGeoStatR package by illustrating its implementation details, analyzing its performance on various parallel architectures, and assessing its accuracy using both synthetic datasets and a sea surface temperature dataset. The performance evaluation involves spatial datasets with up to 250K observations

New strategies for the aerodynamic design optimization of aeronautical configurations through soft-computing techniques

Premio Extraordinario de Doctorado de la UAH en 2013Lozano Rodríguez, Carlos, codir.This thesis deals with the improvement of the optimization process in the aerodynamic design of aeronautical configurations. Nowadays, this topic is of great importance in order to allow the European aeronautical industry to reduce their development and operational costs, decrease the time-to-market for new aircraft, improve the quality of their products and therefore maintain their competitiveness. Within this thesis, a study of the state-of-the-art of the aerodynamic optimization tools has been performed, and several contributions have been proposed at different levels: -One of the main drawbacks for an industrial application of aerodynamic optimization tools is the huge requirement of computational resources, in particular, for complex optimization problems, current methodological approaches would need more than a year to obtain an optimized aircraft. For this reason, one proposed contribution of this work is focused on reducing the computational cost by the use of different techniques as surrogate modelling, control theory, as well as other more software-related techniques as code optimization and proper domain parallelization, all with the goal of decreasing the cost of the aerodynamic design process. -Other contribution is related to the consideration of the design process as a global optimization problem, and, more specifically, the use of evolutionary algorithms (EAs) to perform a preliminary broad exploration of the design space, due to their ability to obtain global optima. Regarding this, EAs have been hybridized with metamodels (or surrogate models), in order to substitute expensive CFD simulations. In this thesis, an innovative approach for the global aerodynamic optimization of aeronautical configurations is proposed, consisting of an Evolutionary Programming algorithm hybridized with a Support Vector regression algorithm (SVMr) as a metamodel. Specific issues as precision, dataset training size, geometry parameterization sensitivity and techniques for design of experiments are discussed and the potential of the proposed approach to achieve innovative shapes that would not be achieved with traditional methods is assessed. -Then, after a broad exploration of the design space, the optimization process is continued with local gradient-based optimization techniques for a finer improvement of the geometry. Here, an automated optimization framework is presented to address aerodynamic shape design problems. Key aspects of this framework include the use of the adjoint methodology to make the computational requirements independent of the number of design variables, and Computer Aided Design (CAD)-based shape parameterization, which uses the flexibility of Non-Uniform Rational B-Splines (NURBS) to handle complex configurations. The mentioned approach is applied to the optimization of several test cases and the improvements of the proposed strategy and its ability to achieve efficient shapes will complete this study

New strategies for the aerodynamic design optimization of aeronautical configurations through soft-computing techniques

Premio Extraordinario de Doctorado de la UAH en 2013Lozano Rodríguez, Carlos, codir.This thesis deals with the improvement of the optimization process in the aerodynamic design of aeronautical configurations. Nowadays, this topic is of great importance in order to allow the European aeronautical industry to reduce their development and operational costs, decrease the time-to-market for new aircraft, improve the quality of their products and therefore maintain their competitiveness. Within this thesis, a study of the state-of-the-art of the aerodynamic optimization tools has been performed, and several contributions have been proposed at different levels: -One of the main drawbacks for an industrial application of aerodynamic optimization tools is the huge requirement of computational resources, in particular, for complex optimization problems, current methodological approaches would need more than a year to obtain an optimized aircraft. For this reason, one proposed contribution of this work is focused on reducing the computational cost by the use of different techniques as surrogate modelling, control theory, as well as other more software-related techniques as code optimization and proper domain parallelization, all with the goal of decreasing the cost of the aerodynamic design process. -Other contribution is related to the consideration of the design process as a global optimization problem, and, more specifically, the use of evolutionary algorithms (EAs) to perform a preliminary broad exploration of the design space, due to their ability to obtain global optima. Regarding this, EAs have been hybridized with metamodels (or surrogate models), in order to substitute expensive CFD simulations. In this thesis, an innovative approach for the global aerodynamic optimization of aeronautical configurations is proposed, consisting of an Evolutionary Programming algorithm hybridized with a Support Vector regression algorithm (SVMr) as a metamodel. Specific issues as precision, dataset training size, geometry parameterization sensitivity and techniques for design of experiments are discussed and the potential of the proposed approach to achieve innovative shapes that would not be achieved with traditional methods is assessed. -Then, after a broad exploration of the design space, the optimization process is continued with local gradient-based optimization techniques for a finer improvement of the geometry. Here, an automated optimization framework is presented to address aerodynamic shape design problems. Key aspects of this framework include the use of the adjoint methodology to make the computational requirements independent of the number of design variables, and Computer Aided Design (CAD)-based shape parameterization, which uses the flexibility of Non-Uniform Rational B-Splines (NURBS) to handle complex configurations. The mentioned approach is applied to the optimization of several test cases and the improvements of the proposed strategy and its ability to achieve efficient shapes will complete this study

High-Performance Software for Quantum Chemistry and Hierarchical Matrices

Linear algebra is the underpinning of a significant portion of the computation done in the modern age. Applications relying on linear algebra include physical and chemical simulations, machine learning, artificial intelligence, optimization, partial differential equations, and many more. However, the direct use of mathematically exact linear algebra is often infeasible for the large problems of today. Numerical and iterative methods provide a way of solving the underlying problems only to the required accuracy, allowing problems that are many magnitudes larger to be solved magnitudes more quickly than if the problems were to be solved using exact linear algebra. In this dissertation, we discuss, test existing methods, and develop new high-performance numerical methods for scientific computing kernels, including matrix-multiplications, linear solves, and eigensolves, which accelerate applications including Gaussian processes and quantum chemistry simulations. Notably, we use preconditioned hierarchical matrices for the hyperparameter optimization and prediction phases of Gaussian process regression, develop a sparse triple matrix product on GPUs, and investigate 3D matrix-matrix multiplications for Chebyshev-filtered subspace iteration for Kohn-Sham density functional theory calculations. The exploitation of the structural sparsity of many practical scientific problems can achieve a significant speedup over the dense formulations of the same problems. Even so, many problems cannot be accurately represented or approximated in a structurally sparse manner. Many of these problems, such as kernels arising from machine learning and the Electronic-Repulsion-Integral (ERI) matrices from electronic structure computations, can be accurately represented in data-sparse structures, which allows for rapid calculations. We investigate hierarchical matrices, which provide a data-sparse representation of kernel matrices. In particular, our SMASH approximation can construct and provide matrix multiplications in near-linear time, which can then be used in matrix-free methods to find the optimal hyperparameters for Gaussian processes and to do prediction asymptotically more rapidly than direct methods. To accelerate the use of hierarchical matrices further, we provide a data-driven approach (where we consider the distribution of the data points associated with a kernel matrix) that reduces a given problem's memory and computation requirements. Furthermore, we investigate the use of preconditioning in Gaussian process regression. We can use matrix-free algorithms for hyperparameter optimization and prediction phases of Gaussian process. This provides a framework for Gaussian process regression that scales to large-scale problems and is asymptotically faster than state-of-the-art methods. We provide an exploration and analysis of the conditioning and numerical issues that arise from the near-rank-deficient matrices that occur during hyperparameter optimizations. Density Functional Theory (DFT) is a valuable method for electronic structure calculations for simulating quantum chemical systems due to its high accuracy to cost ratio. However, even with the computational power of modern computers, the O(n^3) complexity of the eigensolves and other kernels mandate that new methods are developed to allow larger problems to be solved. Two promising methods for tackling these problems are using modern architectures (including state-of-the-art accelerators and multicore systems) and 3D matrix-multiplication algorithms. We investigate these methods to determine if using these methods will result in an overall speedup. Using these kernels, we provide a high-performance framework for Chebyshev-filtered subspace iteration. GPUs are a family of accelerators that provide immense computational power but must be used correctly to achieve good efficiency. In algebraic multigrid, there arises a sparse triple matrix product, which due to the sparse (and relatively unstructured) nature, is challenging to perform efficiently on GPUs, and is typically done as two successive matrix-matrix products. However, by doing a single triple-matrix product, reducing the overhead associated with sparse matrix-matrix products on the GPU may be possible. We develop a sparse triple-matrix product that reduces the computation time required for a few classes of problems.Ph.D

Leveraging trust for joint multi-objective and multi-fidelity optimization

In the pursuit of efficient optimization of expensive-to-evaluate systems, this paper investigates a novel approach to Bayesian multi-objective and multi-fidelity (MOMF) optimization. Traditional optimization methods, while effective, often encounter prohibitively high costs in multi-dimensional optimizations of one or more objectives. Multi-fidelity approaches offer potential remedies by utilizing multiple, less costly information sources, such as low-resolution approximations in numerical simulations. However, integrating these two strategies presents a significant challenge. We propose the innovative use of a trust metric to facilitate the joint optimization of multiple objectives and data sources. Our methodology introduces a modified multi-objective (MO) optimization policy incorporating the trust gain per evaluation cost as one of the objectives of a Pareto optimization problem. This modification enables simultaneous MOMF optimization, which proves effective in establishing the Pareto set and front at a fraction of the cost. Two specific methods of MOMF optimization are presented and compared: a holistic approach selecting both the input parameters and the fidelity parameter jointly, and a sequential approach for benchmarking. Through benchmarks on synthetic test functions, our novel approach is shown to yield significant cost reductions—up to an order of magnitude compared to pure MO optimization. Furthermore, we find that joint optimization of the trust and objective domains outperforms sequentially addressing them. We validate our findings with the specific use case of optimizing particle-in-cell simulations of laser-plasma acceleration, highlighting the practical potential of our method in the Pareto optimization of highly expensive black-box functions. Implementation of the methods in existing Bayesian optimization frameworks is straightforward, with immediate extensions e.g. to batch optimization possible. Given their ability to handle various continuous or discrete fidelity dimensions, these techniques have wide-ranging applicability in tackling simulation challenges across various scientific computing fields such as plasma physics and fluid dynamics

Towards instantaneous performance analysis using coarse-grain sampled and instrumented data

Nowadays, supercomputers deliver an enormous amount of computation power; however, it is well-known that applications only reach a fraction of it. One limiting factor is the single processor performance because it ultimately dictates the overall achieved performance. Performance analysis tools help locating performance inefficiencies and their nature to ultimately improve the application performance. Performance tools rely on two collection techniques to invoke their performance monitors: instrumentation and sampling. Instrumentation refers to inject performance monitors into concrete application locations whereas sampling invokes the installed monitors to external events. Each technique has its advantages. The measurements obtained through instrumentation are directly associated to the application structure while sampling allows a simple way to determine the volume of measurements captured. However, the granularity of the measurements that provides valuable insight cannot be determined a priori. Should analysts study the performance of an application for the first time, they may consider using a performance tool and instrument every routine or use high-frequency sampling rates to provide the most detailed results. These approaches frequently lead to large overheads that impact the application performance and thus alter the measurements gathered and, therefore, mislead the analyst. This thesis introduces the folding mechanism that takes advantage of the repetitiveness found in many applications. The mechanism smartly combines metrics captured through coarse-grain sampling and instrumentation mechanisms to provide instantaneous metric reports within instrumented regions and without perturbing the application execution. To produce these reports, the folding processes metrics from different type of sources: performance and energy counters, source code and memory references. The process depends on their nature. While performance and energy counters represent continuous metrics, the source code and memory references refer to discrete values that point out locations within the application code or address space. This thesis evaluates and validates two fitting algorithms used in different areas to report continuous metrics: a Gaussian interpolation process known as Kriging and piece-wise linear regressions. The folding also takes benefit of analytical performance models to focus on a small set of performance metrics instead of exploring a myriad of performance counters. The folding also correlates the metrics with the source-code using two alternatives: using the outcome of the piece-wise linear regressions and a mechanism inspired by Multi-Sequence Alignment techniques. Finally, this thesis explores the applicability of the folding mechanism to captured memory references to detail which and how data objects are accessed. This thesis proposes an analysis methodology for parallel applications that focus on describing the most time-consuming computing regions. It is implemented on top of a framework that relies on a previously existing clustering tool and the folding mechanism. To show the usefulness of the methodology and the framework, this thesis includes the discussion of multiple first-time seen in-production applications. The discussions include high level of detail regarding the application performance bottlenecks and their responsible code. Despite many analyzed applications have been compiled using aggressive compiler optimization flags, the insight obtained from the folding mechanism has turned into small code transformations based on widely-known optimization techniques that have improved the performance in some cases. Additionally, this work also depicts power monitoring capabilities of recent processors and discusses the simultaneous performance and energy behavior on a selection of benchmarks and in-production applications.Actualment, els supercomputadors ofereixen una àmplia potència de càlcul però les aplicacions només en fan servir una petita fracció. Un dels factors limitants és el rendiment d'un processador, el qual dicta el rendiment en general. Les eines d'anàlisi de rendiment ajuden a localitzar els colls d'ampolla i la seva natura per a, eventualment, millorar el rendiment de l'aplicació. Les eines d'anàlisi de rendiment empren dues tècniques de recol·lecció de dades: instrumentació i mostreig. La instrumentació es refereix a la capacitat d'injectar monitors en llocs específics del codi mentre que el mostreig invoca els monitors quan ocórren esdeveniments externs. Cadascuna d'aquestes tècniques té les seves avantatges. Les mesures obtingudes per instrumentació s'associen directament a l'estructura de l'aplicació mentre que les obtingudes per mostreig permeten una forma senzilla de determinar-ne el volum capturat. Sigui com sigui, la granularitat de les mesures no es pot determinar a priori. Conseqüentment, si un analista vol estudiar el rendiment d'una aplicació sense saber-ne res, hauria de considerar emprar una eina d'anàlisi i instrumentar cadascuna de les rutines o bé emprar freqüències de mostreig altes per a proveir resultats detallats. En qualsevol cas, aquestes alternatives impacten en el rendiment de l'aplicació i per tant alterar les mètriques capturades, i conseqüentment, confondre a l'analista. Aquesta tesi introdueix el mecanisme anomenat folding, el qual aprofita la repetitibilitat existent en moltes aplicacions. El mecanisme combina intel·ligentment mètriques obtingudes mitjançant mostreig de gra gruixut i instrumentació per a proveir informes de mètriques instantànies dins de regions instrumentades sense pertorbar-ne l'execució. Per a produir aquests informes, el mecanisme processa les mètriques de diferents fonts: comptadors de rendiment i energia, codi font i referències de memoria. El procés depen de la natura de les dades. Mentre que les mètriques de rendiment i energia són valors continus, el codi font i les referències de memòria representen valors discrets que apunten ubicacions dins el codi font o l'espai d'adreces. Aquesta tesi evalua i valida dos algorismes d'ajust: un procés d'interpolació anomenat Kriging i una interpolació basada en regressions lineals segmentades. El mecanisme de folding també s'aprofita de models analítics de rendiment basats en comptadors hardware per a proveir un conjunt reduït de mètriques enlloc d'haver d'explorar una multitud de comptadors. El mecanisme també correlaciona les mètriques amb el codi font emprant dues alternatives: per un costat s'aprofita dels resultats obtinguts per les regressions lineals segmentades i per l'altre defineix un mecanisme basat en tècniques d'alineament de multiples seqüències. Aquesta tesi també explora l'aplicabilitat del mecanisme per a referències de memoria per a informar quines i com s'accessedeixen les dades de l'aplicació. Aquesta tesi proposa una metodología d'anàlisi per a aplicacions paral·leles centrant-se en descriure les regions de càlcul que consumeixen més temps. La metodología s'implementa en un entorn de treball que usa un mecanisme de clustering preexistent i el mecanisme de folding. Per a demostrar-ne la seva utilitat, aquesta tesi inclou la discussió de múltiples aplicacions analitzades per primera vegada. Les discussions inclouen un alt nivel de detall en referencia als colls d'ampolla de les aplicacions i de la seva natura. Tot i que moltes d'aquestes aplicacions s'han compilat amb opcions d'optimització agressives, la informació obtinguda per l'entorn de treball es tradueix en petites modificacions basades en tècniques d'optimització que permeten millorar-ne el rendiment en alguns casos. Addicionalment, aquesta tesi també reporta informació sobre el consum energètic reportat per processadors recents i discuteix el comportament simultani d'energia i rendiment en una selecció d'aplicacions sintètiques i aplicacions en producció

Fundamentals

Volume 1 establishes the foundations of this new field. It goes through all the steps from data collection, their summary and clustering, to different aspects of resource-aware learning, i.e., hardware, memory, energy, and communication awareness. Machine learning methods are inspected with respect to resource requirements and how to enhance scalability on diverse computing architectures ranging from embedded systems to large computing clusters