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The integration of Reduced Order Models (ROMs) with High-Performance Computing (HPC) is critical for developing digital twins, particularly for real-time monitoring and predictive maintenance of industrial systems. This paper describes a comprehensive, HPC-enabled workflow for developing and deploying projection-based ROMs (PROMs). We use PyCOMPSs' parallel framework to efficiently execute ROM training simulations, employing parallel Singular Value Decomposition (SVD) algorithms such as randomized SVD, Lanczos SVD, and full SVD based on Tall-Skinny QR. In addition, we introduce a partitioned version of the hyper-reduction scheme known as the Empirical Cubature Method. Despite the widespread use of HPC for PROMs, there is a significant lack of publications detailing comprehensive workflows for building and deploying end-to-end PROMs in HPC environments. Our workflow is validated through a case study focusing on the thermal dynamics of a motor. The PROM is designed to deliver a real-time prognosis tool that could enable rapid and safe motor restarts post-emergency shutdowns under different operating conditions for further integration into digital twins or control systems. To facilitate deployment, we use the HPC Workflow as a Service strategy and Functional Mock-Up Units to ensure compatibility and ease of integration across HPC, edge, and cloud environments. The outcomes illustrate the efficacy of combining PROMs and HPC, establishing a precedent for scalable, real-time digital twin applications across multiple industries.

This paper investigates the design of parallel general matrix multiplication (GEMM) for a Versal Adaptive Compute Accelerated Platform (ACAP) equipped with a VC1902 system-on-chip and multiple Artificial Intelligence Engines (AIEs). Our efforts aim to port standard optimization techniques applied in the high-performance realization of GEMM on CPUs to the Versal ACAP. In particular, 1) we address the flexible exploitation of the Versal ACA multi-level memory hierarchy; 2) we delve into the efficient use of the vector units in the AIE tiles, proposing an architecture-specific micro-kernel for mixed precision arithmetic to address the strong demand for adaptive-precision inference in deep learning; and 3) we introduce a parallel design for GEMM that spans multiple AIE tiles, enhancing the computational throughput. We conduct experimental profiling, with up to 32 AI Engines, that demonstrates the high parallel scalability of the solution., Comment: 12 pages

The devices designed for the Internet-of-Things encompass a large variety of distinct processor architectures, forming a highly heterogeneous zoo. In order to tackle this, we employ a simulator to estimate the performance of the matrix-matrix multiplication (GEMM) kernel on processors designed to operate at the edge. Our simulator adheres to the modern implementations of GEMM, advocated by GotoBLAS2, BLIS, OpenBLAS, etc., to carefully account for the amount of data transfers across the memory hierarchy of different algorithmic variants of the kernel. %Armed with this tool, A small collection of experiments provide the necessary data to calibrate the simulator and deliver highly accurate estimations of the execution time for a given processor architecture., Comment: 12 pages, 2 Tables, 6 Figures

We investigate the solution of low-rank matrix approximation problems using the truncated SVD. For this purpose, we develop and optimize GPU implementations for the randomized SVD and a blocked variant of the Lanczos approach. Our work takes advantage of the fact that the two methods are composed of very similar linear algebra building blocks, which can be assembled using numerical kernels from existing high-performance linear algebra libraries. Furthermore, the experiments with several sparse matrices arising in representative real-world applications and synthetic dense test matrices reveal a performance advantage of the block Lanczos algorithm when targeting the same approximation accuracy., Comment: 16 pages, 4 figures

The number and complexity of artificial intelligence (AI) applications is growing relentlessly. As a result, even with the many algorithmic and mathematical advances experienced over past decades as well as the impressive energy efficiency and computational capacity of current hardware accelerators, training the most powerful and popular deep neural networks comes at very high economic and environmental costs. Recognising that additional optimisations of conventional neural network training is very difficult, this work takes a radically different approach by proposing GreenLightningAI, a new AI system design consisting of a linear model that is capable of emulating the behaviour of deep neural networks by subsetting the model for each particular sample. The new AI system stores the information required to select the system subset for a given sample (referred to as structural information) separately from the linear model parameters (referred to as quantitative knowledge). In this paper we present a proof of concept, showing that the structural information stabilises far earlier than the quantitative knowledge. Additionally, we show experimentally that the structural information can be kept unmodified when re-training the AI system with new samples while still achieving a validation accuracy similar to that obtained when re-training a neural network with similar size. Since the proposed AI system is based on a linear model, multiple copies of the model, trained with different datasets, can be easily combined. This enables faster and greener (re)-training algorithms, including incremental re-training and federated incremental re-training., Comment: 15 pages, 7 figures

We explore the utilization of the Apache TVM open source framework to automatically generate a family of algorithms that follow the approach taken by popular linear algebra libraries, such as GotoBLAS2, BLIS and OpenBLAS, in order to obtain high-performance blocked formulations of the general matrix multiplication (GEMM). % In addition, we fully automatize the generation process, by also leveraging the Apache TVM framework to derive a complete variety of the processor-specific micro-kernels for GEMM. This is in contrast with the convention in high performance libraries, which hand-encode a single micro-kernel per architecture using Assembly code. % In global, the combination of our TVM-generated blocked algorithms and micro-kernels for GEMM 1)~improves portability, maintainability and, globally, streamlines the software life cycle; 2)~provides high flexibility to easily tailor and optimize the solution to different data types, processor architectures, and matrix operand shapes, yielding performance on a par (or even superior for specific matrix shapes) with that of hand-tuned libraries; and 3)~features a small memory footprint., Comment: 35 pages, 22 figures. Submitted to ACM TOMS

This paper advocates for an intertwined design of the dense linear algebra software stack that breaks down the strict barriers between the high-level, blocked algorithms in LAPACK (Linear Algebra PACKage) and the low-level, architecture-dependent kernels in BLAS (Basic Linear Algebra Subprograms). Specifically, we propose customizing the GEMM (general matrix multiplication) kernel, which is invoked from the blocked algorithms for relevant matrix factorizations in LAPACK, to improve performance on modern multicore processors with hierarchical cache memories. To achieve this, we leverage an analytical model to dynamically adapt the cache configuration parameters of the GEMM to the shape of the matrix operands. Additionally, we accommodate a flexible development of architecture-specific micro-kernels that allow us to further improve the utilization of the cache hierarchy. Our experiments on two platforms, equipped with ARM (NVIDIA Carmel, Neon) and x86 (AMD EPYC, AVX2) multi-core processors, demonstrate the benefits of this approach in terms of better cache utilization and, in general, higher performance. However, they also reveal the delicate balance between optimizing for multi-threaded parallelism versus cache usage.

The remarkable positive impact of Deep Neural Networks on many Artificial Intelligence (AI) tasks has led to the development of various high performance algorithms as well as specialized processors and accelerators. In this paper we address this scenario by demonstrating that the principles underlying the modern realization of the general matrix multiplication (GEMM) in conventional processor architectures, are also valid to achieve high performance for the type of operations that arise in deep learning (DL) on an exotic accelerator such as the AI Engine (AIE) tile embedded in Xilinx Versal platforms. In particular, our experimental results with a prototype implementation of the GEMM kernel, on a Xilinx Versal VCK190, delivers performance close to 86.7% of the theoretical peak that can be expected on an AIE tile, for 16-bit integer operands., Comment: 11 pages

The evolution of High-Performance Computing (HPC) platforms enables the design and execution of progressively larger and more complex workflow applications in these systems. The complexity comes not only from the number of elements that compose the workflows but also from the type of computations they perform. While traditional HPC workflows target simulations and modelling of physical phenomena, current needs require in addition data analytics (DA) and artificial intelligence (AI) tasks. However, the development of these workflows is hampered by the lack of proper programming models and environments that support the integration of HPC, DA, and AI, as well as the lack of tools to easily deploy and execute the workflows in HPC systems. To progress in this direction, this paper presents use cases where complex workflows are required and investigates the main issues to be addressed for the HPC/DA/AI convergence. Based on this study, the paper identifies the challenges of a new workflow platform to manage complex workflows. Finally, it proposes a development approach for such a workflow platform addressing these challenges in two directions: first, by defining a software stack that provides the functionalities to manage these complex workflows; and second, by proposing the HPC Workflow as a Service (HPCWaaS) paradigm, which leverages the software stack to facilitate the reusability of complex workflows in federated HPC infrastructures. Proposals presented in this work are subject to study and development as part of the EuroHPC eFlows4HPC project.

We evolve PyDTNN, a framework for distributed parallel training of Deep Neural Networks (DNNs), into an efficient inference tool for convolutional neural networks. Our optimization process on multicore ARM processors involves several high-level transformations of the original framework, such as the development and integration of Cython routines to exploit thread-level parallelism; the design and development of micro-kernels for the matrix multiplication, vectorized with ARMs NEON intrinsics, that can accommodate layer fusion; and the appropriate selection of several cache configuration parameters tailored to the memory hierarchy of the target ARM processors. Our experiments evaluate both inference throughput (measured in processed images/s) and inference latency (i.e., time-to-response) as well as energy consumption per image when varying the level of thread parallelism and the processor power modes. The experiments with the new inference engine are reported for the ResNet50 v1.5 model on the ImageNet dataset from the MLPerf suite using the ARM v8.2 cores in the NVIDIA Jetson AGX Xavier board. These results show superior performance compared with the well-spread TFLite from Google and slightly inferior results when compared with ArmNN, the native library from ARM for DNN inference., Comment: 13 pages, 7 figures

This work is based on the seminar titled ``Resiliency in Numerical Algorithm Design for Extreme Scale Simulations'' held March 1-6, 2020 at Schloss Dagstuhl, that was attended by all the authors. Naive versions of conventional resilience techniques will not scale to the exascale regime: with a main memory footprint of tens of Petabytes, synchronously writing checkpoint data all the way to background storage at frequent intervals will create intolerable overheads in runtime and energy consumption. Forecasts show that the mean time between failures could be lower than the time to recover from such a checkpoint, so that large calculations at scale might not make any progress if robust alternatives are not investigated. More advanced resilience techniques must be devised. The key may lie in exploiting both advanced system features as well as specific application knowledge. Research will face two essential questions: (1) what are the reliability requirements for a particular computation and (2) how do we best design the algorithms and software to meet these requirements? One avenue would be to refine and improve on system- or application-level checkpointing and rollback strategies in the case an error is detected. Developers might use fault notification interfaces and flexible runtime systems to respond to node failures in an application-dependent fashion. Novel numerical algorithms or more stochastic computational approaches may be required to meet accuracy requirements in the face of undetectable soft errors. The goal of this Dagstuhl Seminar was to bring together a diverse group of scientists with expertise in exascale computing to discuss novel ways to make applications resilient against detected and undetected faults. In particular, participants explored the role that algorithms and applications play in the holistic approach needed to tackle this challenge., Comment: 45 pages, 3 figures, submitted to The International Journal of High Performance Computing Applications

Krylov methods provide a fast and highly parallel numerical tool for the iterative solution of many large-scale sparse linear systems. To a large extent, the performance of practical realizations of these methods is constrained by the communication bandwidth in all current computer architectures, motivating the recent investigation of sophisticated techniques to avoid, reduce, and/or hide the message-passing costs (in distributed platforms) and the memory accesses (in all architectures). This paper introduces a new communication-reduction strategy for the (Krylov) GMRES solver that advocates for decoupling the storage format (i.e., the data representation in memory) of the orthogonal basis from the arithmetic precision that is employed during the operations with that basis. Given that the execution time of the GMRES solver is largely determined by the memory access, the datatype transforms can be mostly hidden, resulting in the acceleration of the iterative step via a lower volume of bits being retrieved from memory. Together with the special properties of the orthonormal basis (whose elements are all bounded by 1), this paves the road toward the aggressive customization of the storage format, which includes some floating point as well as fixed point formats with little impact on the convergence of the iterative process. We develop a high performance implementation of the "compressed basis GMRES" solver in the Ginkgo sparse linear algebra library and using a large set of test problems from the SuiteSparse matrix collection we demonstrate robustness and performance advantages on a modern NVIDIA V100 GPU of up to 50% over the standard GMRES solver that stores all data in IEEE double precision.

In this paper, we present Ginkgo, a modern C++ math library for scientific high performance computing. While classical linear algebra libraries act on matrix and vector objects, Ginkgo's design principle abstracts all functionality as "linear operators", motivating the notation of a "linear operator algebra library". Ginkgo's current focus is oriented towards providing sparse linear algebra functionality for high performance GPU architectures, but given the library design, this focus can be easily extended to accommodate other algorithms and hardware architectures. We introduce this sophisticated software architecture that separates core algorithms from architecture-specific back ends and provide details on extensibility and sustainability measures. We also demonstrate Ginkgo's usability by providing examples on how to use its functionality inside the MFEM and deal.ii finite element ecosystems. Finally, we offer a practical demonstration of Ginkgo's high performance on state-of-the-art GPU architectures., Comment: Preprint submitted to ACM Transactions on Mathematical Software

The Preconditioned Conjugate Gradient method is often employed for the solution of linear systems of equations arising in numerical simulations of physical phenomena. While being widely used, the solver is also known for its lack of accuracy while computing the residual. In this article, we propose two algorithmic solutions that originate from the ExBLAS project to enhance the accuracy of the solver as well as to ensure its reproducibility in a hybrid MPI + OpenMP tasks programming environment. One is based on ExBLAS and preserves every bit of information until the final rounding, while the other relies upon floating-point expansions and, hence, expands the intermediate precision. Instead of converting the entire solver into its ExBLAS-related implementation, we identify those parts that violate reproducibility/non-associativity, secure them, and combine this with the sequential executions. These algorithmic strategies are reinforced with programmability suggestions to assure deterministic executions. Finally, we verify these approaches on two modern HPC systems: both versions deliver reproducible number of iterations, residuals, direct errors, and vector-solutions for the overhead of less than 37.7 % on 768 cores.

The considerable impact of Convolutional Neural Networks on many Artificial Intelligence tasks has led to the development of various high performance algorithms for the convolution operator present in this type of networks. One of these approaches leverages the \imcol transform followed by a general matrix multiplication (GEMM) in order to take advantage of the highly optimized realizations of the GEMM kernel in many linear algebra libraries. The main problems of this approach are 1) the large memory workspace required to host the intermediate matrices generated by the IM2COL transform; and 2) the time to perform the IM2COL transform, which is not negligible for complex neural networks. This paper presents a portable high performance convolution algorithm based on the BLIS realization of the GEMM kernel that avoids the use of the intermediate memory by taking advantage of the BLIS structure. In addition, the proposed algorithm eliminates the cost of the explicit IM2COL transform, while maintaining the portability and performance of the underlying realization of GEMM in BLIS.

Adaptive workloads can change on--the--fly the configuration of their jobs, in terms of number of processes. In order to carry out these job reconfigurations, we have designed a methodology which enables a job to communicate with the resource manager and, through the runtime, to change its number of MPI ranks. The collaboration between both the workload manager---aware of the queue of jobs and the resource allocation---and the parallel runtime---able to transparently handle the processes and the program data---is crucial for our throughput-aware malleability methodology. Hence, when a job triggers a reconfiguration, the resource manager will check the cluster status and return an action: an expansion, if there are spare resources; a shrink, if queued jobs can be initiated; or none, if no change can improve the global productivity. In this paper, we describe the internals of our framework and how it is capable of reducing the global workload completion time along with providing a smarter usage of the underlying resources. For this purpose, we present a thorough study of the adaptive workloads processing by showing the detailed behavior of our framework in representative experiments and the low overhead that our reconfiguration involves.

We address the parallelization of the LU factorization of hierarchical matrices ($\mathcal{H}$-matrices) arising from boundary element methods. Our approach exploits task-parallelism via the OmpSs programming model and runtime, which discovers the data-flow parallelism intrinsic to the operation at execution time, via the analysis of data dependencies based on the memory addresses of the tasks' operands. This is especially challenging for $\mathcal{H}$-matrices, as the structures containing the data vary in dimension during the execution. We tackle this issue by decoupling the data structure from that used to detect dependencies. Furthermore, we leverage the support for weak operands and early release of dependencies, recently introduced in OmpSs-2, to accelerate the execution of parallel codes with nested task-parallelism and fine-grain tasks.

We investigate a parallelization strategy for dense matrix factorization (DMF) algorithms, using OpenMP, that departs from the legacy (or conventional) solution, which simply extracts concurrency from a multithreaded version of BLAS. This approach is also different from the more sophisticated runtime-assisted implementations, which decompose the operation into tasks and identify dependencies via directives and runtime support. Instead, our strategy attains high performance by explicitly embedding a static look-ahead technique into the DMF code, in order to overcome the performance bottleneck of the panel factorization, and realizing the trailing update via a cache-aware multi-threaded implementation of the BLAS. Although the parallel algorithms are specified with a highlevel of abstraction, the actual implementation can be easily derived from them, paving the road to deriving a high performance implementation of a considerable fraction of LAPACK functionality on any multicore platform with an OpenMP-like runtime., Comment: 28 pages

We address the reduction to compact band forms, via unitary similarity transformations, for the solution of symmetric eigenvalue problems and the computation of the singular value decomposition (SVD). Concretely, in the first case we revisit the reduction to symmetric band form while, for the second case, we propose a similar alternative, which transforms the original matrix to (unsymmetric) band form, replacing the conventional reduction method that produces a triangular--band output. In both cases, we describe algorithmic variants of the standard Level-3 BLAS-based procedures, enhanced with look-ahead, to overcome the performance bottleneck imposed by the panel factorization. Furthermore, our solutions employ an algorithmic block size that differs from the target bandwidth, illustrating the important performance benefits of this decision. Finally, we show that our alternative compact band form for the SVD is key to introduce an effective look-ahead strategy into the corresponding reduction procedure.