Efficient Parallel Particle Advection via Targeting Devices

Particle advection is a fundamental operation for a wide range of flow visualization algorithms. Particle advection execution times can vary based on many factors, including the number of particles, duration of advection, and the underlying architecture. In this study, we introduce a new algorithm for parallel particle advection which improves execution time by targeting devices, i.e., adapting to use the CPU or GPU based on the current work. This algorithm is motivated by the observation that CPUs are sometimes able to better perform part of the overall computation since CPUs operate at a faster rate when the threads of a GPU can not be fully utilized. To evaluate our algorithm, we ran 162 experiments and compared our algorithm to traditional GPU-only and CPU-only approaches. Our results show that our algorithm adapts to match the performance of the faster of CPU-only and GPU-only approaches

General Purpose Flow Visualization at the Exascale

Exascale computing, i.e., supercomputers that can perform 1018 math operations per second, provide significant opportunity for improving the computational sciences. That said, these machines can be difficult to use efficiently, due to their massive parallelism, due to the use of accelerators, and due to the diversity of accelerators used. All areas of the computational science stack need to be reconsidered to address these problems. With this dissertation, we consider flow visualization, which is critical for analyzing vector field data from simulations. We specifically consider flow visualization techniques that use particle advection, i.e., tracing particle trajectories, which presents performance and implementation challenges. The dissertation makes four primary contributions. First, it synthesizes previous work on particle advection performance and introduces a high-level analytical cost model. Second, it proposes an approach for performance portability across accelerators. Third, it studies expected speedups based on using accelerators, including the importance of factors such as duration, particle count, data set, and others. Finally, it proposes an exascale-capable particle advection system that addresses diversity in many dimensions, including accelerator type, parallelism approach, analysis use case, underlying vector field, and more

SAIBench: A Structural Interpretation of AI for Science Through Benchmarks

Artificial Intelligence for Science (AI4S) is an emerging research field that utilizes machine learning advancements to tackle complex scientific computational issues, aiming to enhance computational efficiency and accuracy. However, the data-driven nature of AI4S lacks the correctness or accuracy assurances of conventional scientific computing, posing challenges when deploying AI4S models in real-world applications. To mitigate these, more comprehensive benchmarking procedures are needed to better understand AI4S models. This paper introduces a novel benchmarking approach, known as structural interpretation, which addresses two key requirements: identifying the trusted operating range in the problem space and tracing errors back to their computational components. This method partitions both the problem and metric spaces, facilitating a structural exploration of these spaces. The practical utility and effectiveness of structural interpretation are illustrated through its application to three distinct AI4S workloads: machine-learning force fields (MLFF), jet tagging, and precipitation nowcasting. The benchmarks effectively model the trusted operating range, trace errors, and reveal novel perspectives for refining the model, training process, and data sampling strategy. This work is part of the SAIBench project, an AI4S benchmarking suite

Towards Expressive and Versatile Visualization-as-a-Service (VaaS)

The rapid growth of data in scientific visualization has posed significant challenges to the scalability and availability of interactive visualization tools. These challenges can be largely attributed to the limitations of traditional monolithic applications in handling large datasets and accommodating multiple users or devices. To address these issues, the Visualization-as-a-Service (VaaS) architecture has emerged as a promising solution. VaaS leverages cloud-based visualization capabilities to provide on-demand and cost-effective interactive visualization. Existing VaaS has been simplistic by design with focuses on task-parallelism with single-user-per-device tasks for predetermined visualizations. This dissertation aims to extend the capabilities of VaaS by exploring data-parallel visualization services with multi-device support and hypothesis-driven explorations. By incorporating stateful information and enabling dynamic computation, VaaS\u27 performance and flexibility for various real-world applications is improved. This dissertation explores the history of monolithic and VaaS architectures, the design and implementations of 3 new VaaS applications, and a final exploration of the future of VaaS. This research contributes to the advancement of interactive scientific visualization, addressing the challenges posed by large datasets and remote collaboration scenarios

Enhancing Monte Carlo Particle Transport for Modern Many-Core Architectures

Since near the very beginning of electronic computing, Monte Carlo particle transport has been a fundamental approach for solving computational physics problems. Due to the high computational demands and inherently parallel nature of these applications, Monte Carlo transport applications are often performed in the supercomputing environment. That said, supercomputers are changing, as parallelism has dramatically increased with each supercomputer node, including regular inclusion of many-core devices. Monte Carlo transport, like all applications that run on supercomputers, will be forced to make significant changes to their designs in order to utilize these new architectures effectively. This dissertation presents solutions for central challenges that face Monte Carlo particle transport in this changing environment, specifically in the areas of threading models, tracking algorithms, tally data collection, and heterogenous load balancing. In addition, the dissertation culminates with a study that combines all of the presented techniques in a production application at scale on Lawrence Livermore National Laboratory's RZAnsel Supercomputer

Modeling of Complex Large-Scale Flow Phenomena

Flows at large scales are capable of unmatched complexity. At large spatial scales, they can exhibit phenomena like waves, tornadoes, and a screaming concert audience; at high densities, they can create shockwaves, and can cause stampedes. Though strides have been made in simulating flows like fluids and crowds, extending these algorithms with scale poses challenges in ensuring accuracy while maintaining computational efficiency. In this dissertation, I present novel techniques to simulate large-scale flows using coupled Eulerian-Lagrangian models that employ a combination of discretized grids and dynamic particle-based representations. I demonstrate how such models can efficiently simulate flows at large-scales, while maintaining fine-scale features. In fluid simulation, a long-standing problem has been the simulation of large-scale scenes without compromising fine-scale features. Though approximate multi-scale models exist, accurate simulation of large-scale fluid flow has remained constrained by memory and computational limits of current generation PCs. I propose a hybrid domain-decomposition model that, by coupling Lagrangian vortex-based methods with Eulerian velocity-based methods, reduces memory requirements and improves performance on parallel architectures. The resulting technique can efficiently simulate scenes significantly larger than those possible with either model alone. The motion of crowds is another class of flows that exhibits novel complexities with increasing scale. Navigation of crowds in virtual worlds is traditionally guided by a static global planner, combined with dynamic local collision avoidance. However, such models cannot capture long-range crowd interactions commonly observed in pedestrians. This discrepancy can cause sharp changes in agent trajectories, and sub-optimal navigation. I present a technique to add long-range vision to virtual crowds by performing collision avoidance at multiple spatial and temporal scales for both Eulerian and Lagrangian crowd navigation models, and a novel technique to blend both approaches in order to obtain collision-free velocities efficiently. The resulting simulated crowds show better correspondence with real-world pedestrians in both qualitative and quantitative metrics, while adding a minimal computational overhead. Another aspect of real-world crowds missing from virtual agents is their behavior at high densities. Crowds at such scales can often exhibit chaotic behavior commonly known as emph{crowd turbulence}; this phenomenon has the potential to cause mishaps leading to loss of life. I propose modeling inter-personal stress in dense crowds using an Eulerian model, coupled with a physically-based Lagrangian agent-based model to simulate crowd turbulence. I demonstrate how such a hybrid model can create virtual crowds whose trajectories show visual and quantifiable similarities to turbulent crowds in the real world. The techniques proposed in this thesis demonstrate that hybrid Eulerian-Lagrangian modeling presents a versatile approach for modeling large-scale flows, such as fluids and crowds, efficiently on current generation PCs.Doctor of Philosoph

Lattice-Boltzmann simulations of cerebral blood flow

Computational haemodynamics play a central role in the understanding of blood behaviour in the cerebral vasculature, increasing our knowledge in the onset of vascular diseases and their progression, improving diagnosis and ultimately providing better patient prognosis. Computer simulations hold the potential of accurately characterising motion of blood and its interaction with the vessel wall, providing the capability to assess surgical treatments with no danger to the patient. These aspects considerably contribute to better understand of blood circulation processes as well as to augment pre-treatment planning. Existing software environments for treatment planning consist of several stages, each requiring significant user interaction and processing time, significantly limiting their use in clinical scenarios. The aim of this PhD is to provide clinicians and researchers with a tool to aid in the understanding of human cerebral haemodynamics. This tool employs a high performance fluid solver based on the lattice-Boltzmann method (coined HemeLB), high performance distributed computing and grid computing, and various advanced software applications useful to efficiently set up and run patient-specific simulations. A graphical tool is used to segment the vasculature from patient-specific CT or MR data and configure boundary conditions with ease, creating models of the vasculature in real time. Blood flow visualisation is done in real time using in situ rendering techniques implemented within the parallel fluid solver and aided by steering capabilities; these programming strategies allows the clinician to interactively display the simulation results on a local workstation. A separate software application is used to numerically compare simulation results carried out at different spatial resolutions, providing a strategy to approach numerical validation. This developed software and supporting computational infrastructure was used to study various patient-specific intracranial aneurysms with the collaborating interventionalists at the National Hospital for Neurology and Neuroscience (London), using three-dimensional rotational angiography data to define the patient-specific vasculature. Blood flow motion was depicted in detail by the visualisation capabilities, clearly showing vortex fluid ow features and stress distribution at the inner surface of the aneurysms and their surrounding vasculature. These investigations permitted the clinicians to rapidly assess the risk associated with the growth and rupture of each aneurysm. The ultimate goal of this work is to aid clinical practice with an efficient easy-to-use toolkit for real-time decision support

Software for Exascale Computing - SPPEXA 2016-2019

This open access book summarizes the research done and results obtained in the second funding phase of the Priority Program 1648 "Software for Exascale Computing" (SPPEXA) of the German Research Foundation (DFG) presented at the SPPEXA Symposium in Dresden during October 21-23, 2019. In that respect, it both represents a continuation of Vol. 113 in Springer’s series Lecture Notes in Computational Science and Engineering, the corresponding report of SPPEXA’s first funding phase, and provides an overview of SPPEXA’s contributions towards exascale computing in today's sumpercomputer technology. The individual chapters address one or more of the research directions (1) computational algorithms, (2) system software, (3) application software, (4) data management and exploration, (5) programming, and (6) software tools. The book has an interdisciplinary appeal: scholars from computational sub-fields in computer science, mathematics, physics, or engineering will find it of particular interest