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File-access characteristics of parallel scientific workloads

Phenomenal improvements in the computational performance of multiprocessors have not been matched by comparable gains in I/O system performance. This imbalance has resulted in I/O becoming a significant bottleneck for many scientific applications. One key to overcoming this bottleneck is improving the performance of parallel file systems. The design of a high-performance parallel file system requires a comprehensive understanding of the expected workload. Unfortunately, until recently, no general workload studies of parallel file systems have been conducted. The goal of the CHARISMA project was to remedy this problem by characterizing the behavior of several production workloads, on different machines, at the level of individual reads and writes. The first set of results from the CHARISMA project describe the workloads observed on an Intel iPSC/860 and a Thinking Machines CM-5. This paper is intended to compare and contrast these two workloads for an understanding of their essential similarities and differences, isolating common trends and platform-dependent variances. Using this comparison, we are able to gain more insight into the general principles that should guide parallel file-system design.

Nieuwejaar, Nils↗

Toward digital design at the exascale: An overview of project ICECap

High performance computing has entered the Exascale Age. Capable of performing over 1018 floating point operations per second, exascale computers, such as El Capitan, the National Nuclear Security Administration's first, have the potential to revolutionize the detailed in-depth study of highly complex science and engineering systems. However, in addition to these kind of whole machine “hero” simulations, exascale systems could also enable new paradigms in digital design by making petascale hero runs routine. Currently, untenable problems in complex system design, optimization, model exploration, and scientific discovery could all become possible. Motivated by the challenge of uncovering the next generation of robust high-yield inertial confinement fusion (ICF) designs, project ICECap (Inertial Confinement on El Capitan) attempts to integrate multiple advances in machine learning (ML), scientific workflows, high performance computing, GPU-acceleration, and numerical optimization to prototype such a future. Built on a general framework, ICECap is exploring how these technologies could broadly accelerate scientific discovery on El Capitan. In addition to our requirements, system-level design, and challenges, we describe some of the key technologies in ICECap, including ML replacements for multiphysics packages, tools for human-machine teaming, and algorithms for multifidelity design optimization under uncertainty. As a test of our prototype pre-El Capitan system, we advance the state-of-the art for ICF hohlraum design by demonstrating the optimization of a 17-parameter National Ignition Facility experiment and show that our ML-assisted workflow makes design choices that are consistent with physics intuition, but in an automated, efficient, and mathematically rigorous fashion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Efficient Asynchronous I/O with Request Merging

With the advancement of exascale computing, the amount of scientific data is increasing day by day. Efficient data access is necessary for scientific discoveries. Unfortunately, the I/O performance is not improved, like the CPU and network speed. So, I/O operations take longer time than data generation or analysis. Asynchronous I/O has been proposed to extenuate the I/O bottleneck by overlapping I/O and computation time. However, multiple small write operations can diminish the benefits of asynchronous I/O, as the I/O time becomes significantly longer than the compute time, with little time to overlap with. To overcome these issues, we present an optimization technique to merge small contiguous write operations. We integrated our solution into the HDF5 asynchronous I/O VOL connector and demonstrated the effectiveness of merging HDF5 write operations automatically and transparently without requiring any code change from the application.

Chowdhury, Kamal Hossain↗

Ultrafast Error-bounded Lossy Compression for Scientific Datasets

Today's scientific high-performance computing applications and advanced instruments are producing vast volumes of data across a wide range of domains, which impose a serious burden on data transfer and storage. Error-bounded lossy compression has been developed and widely used in the scientific community because it not only can significantly reduce the data volumes but also can strictly control the data distortion based on the user-specified error bound. Existing lossy compressors, however, cannot offer ultrafast compression speed, which is highly demanded by numerous applications or use cases (such as in-memory compression and online instrument data compression). In this paper, we propose a novel ultrafast error-bounded lossy compressor that can obtain fairly high compression performance on both CPUs and GPUs and with reasonably high compression ratios. The key contributions are threefold. (1) We propose a generic error-bounded lossy compression framework---called SZx---that achieves ultrafast performance through its novel design comprising only lightweight operations such as bitwise and addition/subtraction operations, while still keeping a high compression ratio. (2) We implement SZx on both CPUs and GPUs and optimize the performance according to their architectures. (3) We perform a comprehensive evaluation with six real-world production-level scientific datasets on both CPUs and GPUs. Experiments show that SZx is 2~16x faster than the second-fastest existing error-bounded lossy compressor (either SZ or ZFP) on CPUs and GPUs, with respect to both compression and decompression.

Yu, Xiaodong↗

Turbulence theories and statistical closure approaches

When discussing research in physics and in science more generally, it is common to ascribe equal importance to the three components of the scientific trinity: theoretical, experimental, and computational studies. This review will explore the future of modern turbulence theory by tracing its history, which began in earnest with Kolmogorov’s 1941 analysis of turbulence cascade and inertial range [A.N. Kolmogorov, Dokl. Akad. Nauk SSSR, 30, 299, (1941); 32, 19, (1941)]. The 80th Anniversary of Kolmogorov’s landmark study is a welcome opportunity to survey the achievements and evaluate the future of the theoretical approach of turbulence research. Over the years, turbulence theories have been critically important in laying the foundation of our understanding of the nature of turbulent flows. In particular, the Direct Interaction Approximation (DIA) [R.H. Kraichnan, J. Fluid Mech., 5, 497 (1959)] and its subsequent development, known as the statistical closure approach, can be identified as perhaps the most profound single advancement. The remarkable success of the statistical closure has furnished a platform to study such essential concepts as the energy transfer process and interacting scales, and the roles of the straining and sweeping motions. More recently, the quasi-Lagrangian formulation of V. L’vov & I. Procaccia and Kraichnan’s solvable passive scalar model provided powerful ways to explore another fundamental aspect of turbulent flows, the phenomena of intermittency, and the associated anomalous scaling exponents. In the meantime, the theory of fluid equilibria has been developed to describe the large-scale structures that can emerge from turbulent cascades of two-dimensional and geophysical flows at a later time. And yet, despite all these successes, analytical treatments suffer from mathematical complexities. As a result, the utility of theoretical approaches has been limited to relatively idealized flows. On the other hand, in recent decades, computational abilities and experimental facilities have reached an unprecedented scale. Looking beyond the horizon, the imminent deployment of exascale supercomputers will generate complete datasets of the entire flow field of key benchmark flows, allowing researchers to extract additional measurements concerning fully developed, complex turbulent flow fields far beyond those available from the statistical closure theories. Some other developments that could potentially influence the future course of turbulence theories include the advancement of machine learning, artificial intelligence, and data science; likely disruptions arising from the advent of quantum computation; and the increasingly prominent role of turbulence research in providing more accurate climate scientific data. Finally, turbulence theorists can leverage these developments by asking the right questions and developing advanced, sophisticated frameworks that will be able to predict and correlate vast amounts of data from the other two components of the trinity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Codiscovering graphical structure and functional relationships within data: A Gaussian Process framework for connecting the dots

Most problems within and beyond the scientific domain can be framed into one of the following three levels of complexity of function approximation. Type 1: Approximate an unknown function given input/output data. Type 2: Consider a collection of variables and functions, some of which are unknown, indexed by the nodes and hyperedges of a hypergraph (a generalized graph where edges can connect more than two vertices). Given partial observations of the variables of the hypergraph (satisfying the functional dependencies imposed by its structure), approximate all the unobserved variables and unknown functions. Type 3: Expanding on Type 2, if the hypergraph structure itself is unknown, use partial observations of the variables of the hypergraph to discover its structure and approximate its unknown functions. These hypergraphs offer a natural platform for organizing, communicating, and processing computational knowledge. While most scientific problems can be framed as the data-driven discovery of unknown functions in a computational hypergraph whose structure is known (Type 2), many require the data-driven discovery of the structure (connectivity) of the hypergraph itself (Type 3). We introduce an interpretable Gaussian Process (GP) framework for such (Type 3) problems that does not require randomization of the data, access to or control over its sampling, or sparsity of the unknown functions in a known or learned basis. Its polynomial complexity, which contrasts sharply with the super-exponential complexity of causal inference methods, is enabled by the nonlinear ANOVA capabilities of GPs used as a sensing mechanism.

Science & Technology - Other Topics↗

Enabling Command-and-Control in Advanced In Situ Workflows

Scientific discovery is progressing towards autonomous science with the combination of scientific instruments, high-performance computing, and artificial intelligence in complex workflows. This evolution introduces new requirements for managing scientific workflows, including feedback loops, near real-time constraints, and the ability to dynamically control workflow execution. In situ workflows that analyze and visualize data as it is generated are well-suited to satisfy stringent time constraints and their iterative nature offers greater opportunities for command-and-control. However, only a few of the many workflow management systems available have been specifically designed to manage in situ workflows and often lack support for automated feedback loops that allow analysis and visualization components to interact with the main scientific data producer. To address this need, we present in this paper how to add command-and-control capabilities to a workflow management system. We identify the functional design requirements of such a command-and-control system, detail its architecture, interface, and core mechanisms, and illustrate how advanced in situ workflows can leverage command-and-control in three use cases: graceful termination with checkpoint, dynamic and adaptive data reduction, and event-triggered analysis.

Mehta, Kshitij [ORNL] (ORCID:0000000297149981)↗

BioSIGHT: Interactive Visualization Modules for Science Education

Redefining science education to harness emerging integrated media technologies with innovative pedagogical goals represents a unique challenge. The Integrated Media Systems Center (IMSC) is the only engineering research center in the area of multimedia and creative technologies sponsored by the National Science Foundation. The research program at IMSC is focused on developing advanced technologies that address human-computer interfaces, database management, and high-speed network capabilities. The BioSIGHT project at is a demonstration technology project in the area of education that seeks to address how such emerging multimedia technologies can make an impact on science education. The scope of this project will help solidify NASA's commitment for the development of innovative educational resources that promotes science literacy for our students and the general population as well. These issues must be addressed as NASA marches toward the goal of enabling human space exploration that requires an understanding of life sciences in space. The IMSC BioSIGHT lab was established with the purpose of developing a novel methodology that will map a high school biology curriculum into a series of interactive visualization modules that can be easily incorporated into a space biology curriculum. Fundamental concepts in general biology must be mastered in order to allow a better understanding and application for space biology. Interactive visualization is a powerful component that can capture the students' imagination, facilitate their assimilation of complex ideas, and help them develop integrated views of biology. These modules will augment the role of the teacher and will establish the value of student-centered interactivity, both in an individual setting as well as in a collaborative learning environment. Students will be able to interact with the content material, explore new challenges, and perform virtual laboratory simulations. The BioSIGHT effort is truly cross-disciplinary in nature and requires expertise from many areas including Biology, Computer Science Electrical Engineering, Education, and the Cognitive Sciences. The BioSIGHT team includes a scientific illustrator, educational software designer, computer programmers as well as IMSC graduate and undergraduate students.

Wong, Wee Ling↗

BioSIGHT: Interactive Visualization Modules for Science Education

Redefining science education to harness emerging integrated media technologies with innovative pedagogical goals represents a unique challenge. The Integrated Media Systems Center (IMSC) is the only engineering research center in the area of multimedia and creative technologies sponsored by the National Science Foundation. The research program at IMSC is focused on developing advanced technologies that address human-computer interfaces, database management, and high- speed network capabilities. The BioSIGHT project at IMSC is a demonstration technology project in the area of education that seeks to address how such emerging multimedia technologies can make an impact on science education. The scope of this project will help solidify NASA's commitment for the development of innovative educational resources that promotes science literacy for our students and the general population as well. These issues must be addressed as NASA marches towards the goal of enabling human space exploration that requires an understanding of life sciences in space. The IMSC BioSIGHT lab was established with the purpose of developing a novel methodology that will map a high school biology curriculum into a series of interactive visualization modules that can be easily incorporated into a space biology curriculum. Fundamental concepts in general biology must be mastered in order to allow a better understanding and application for space biology. Interactive visualization is a powerful component that can capture the students' imagination, facilitate their assimilation of complex ideas, and help them develop integrated views of biology. These modules will augment the role of the teacher and will establish the value of student-centered interactivity, both in an individual setting as well as in a collaborative learning environment. Students will be able to interact with the content material, explore new challenges, and perform virtual laboratory simulations. The BioSIGHT effort is truly cross-disciplinary in nature and requires expertise from many areas including Biology, Computer Science, Electrical Engineering, Education, and the Cognitive Sciences. The BioSIGHT team includes a scientific illustrator, educational software designer, computer programmers as well as IMSC graduate and undergraduate students. Our collaborators include TERC, a research and education organization with extensive k-12 math and science curricula development from Cambridge, MA.; SRI International of Menlo Park, CA.; teachers and students from local area high schools (Newbury Park High School, USC's Family of Five schools, Chadwick School, and Pasadena Polytechnic High School).

Wong, Wee Ling↗

Portable Acceleration of CMS Computing Workflows with Coprocessors as a Service

Computing demands for large scientific experiments, such as the CMS experiment at the CERN LHC, will increase dramatically in the next decades. To complement the future performance increases of software running on central processing units (CPUs), explorations of coprocessor usage in data processing hold great potential and interest. Coprocessors are a class of computer processors that supplement CPUs, often improving the execution of certain functions due to architectural design choices. We explore the approach of Services for Optimized Network Inference on Coprocessors (SONIC) and study the deployment of this as-a-service approach in large-scale data processing. In the studies, we take a data processing workflow of the CMS experiment and run the main workflow on CPUs, while offloading several machine learning (ML) inference tasks onto either remote or local coprocessors, specifically graphics processing units (GPUs). With experiments performed at Google Cloud, the Purdue Tier-2 computing center, and combinations of the two, we demonstrate the acceleration of these ML algorithms individually on coprocessors and the corresponding throughput improvement for the entire workflow. This approach can be easily generalized to different types of coprocessors and deployed on local CPUs without decreasing the throughput performance. We emphasize that the SONIC approach enables high coprocessor usage and enables the portability to run workflows on different types of coprocessors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Mixed-precision numerics in scientific applications: survey and perspectives

The explosive demand for artificial intelligence (AI) workloads has led to a significant increase in silicon area dedicated to lower-precision computations on recent high-performance computing hardware designs. However, mixed-precision capabilities, which can achieve performance improvements of up to 8x compared to double-precision in extreme compute-intensive workloads, remain largely untapped in most scientific applications. A growing number of efforts have shown that mixed-precision algorithmic innovations can deliver superior performance without sacrificing accuracy. These developments should prompt computational scientists to seriously consider whether their scientific modeling and simulation applications could benefit from the acceleration offered by new hardware and mixed-precision algorithms. In this survey, we (1) review progress across diverse scientific domains—fluid dynamics, weather and climate, quantum chemistry, and computational genomics—that have begun adopting mixed-precision strategies; (2) examine state-of-the-art algorithmic techniques such as iterative refinement, splitting and emulation schemes, and adaptive precision solvers; (3) assess their implications for accuracy, performance, and resource utilization; and (4) survey the emerging software ecosystem that enables mixed-precision methods at scale. We conclude with perspectives and recommendations on cross-cutting opportunities, domain-specific challenges, and the role of co-design between application scientists, numerical analysts, and computer scientists. Collectively, this survey underscores that mixed-precision numerics can reshape computational science by aligning algorithms with the evolving landscape of hardware capabilities.

Graphics processing units↗

A Framework for International Collaboration on ITER Using Large-Scale Data Transfer to Enable Near-Real-Time Analysis

The global nature of the ITER project along with its projected ~ petabyte per day data generation presents a unique challenge, but also an opportunity for the fusion community to rethink, optimize, and enhance our scientific discovery process. Recognizing this, collaborative research with computational scientists was undertaken over the past several years to create a framework for large-scale data movement across wide-area networks (WANs), to enable global near-real time analysis of fusion data. This would broaden the available computational resources for analysis/simulation, and increase the number of researchers actively participating in experiments. An official demonstration of this framework for fast, large data transfer and real-time analysis was carried out between the KSTAR tokamak in Daejeon, Korea and PPPL in Princeton, USA. Streaming large data transfer, with near real-time movie creation and analysis of the KSTAR Electron Cyclotron Emission imaging (ECEI) data, was performed using the I/O framework ADIOS, and comparisons made at PPPL with simulation results from the XGC1 code. These demonstrations were made possible utilizing an optimized network configuration at PPPL, which achieved over 8.8 Gbps (88% utilization) in throughput tests from NFRI to PPPL. This demonstration showed the feasibility for large-scale data analysis of KSTAR data, and provides a nascent framework to enable use of globally distributed computational and personnel resources in pursuit of scientific knowledge from the ITER experiment.

43 PARTICLE ACCELERATORS↗

Predictive Modeling and Diagnostic Monitoring of Extreme Science Workflows (Final Report)

This proposal addresses a critical issue of performance prediction identified in the report from the ASCR \Computational Modeling of Big Networks (COMBINE)" workshop: "end-to-end performance is not predictable due to a variety of factors. Even when some performance forecasts or predictions can be made, they often cannot explain the reasons why some predictions fail." We will develop new analytical models to predict the end-to-end performance of scientific workflows on DOE computing infrastructures, and use simulations and experimentation to validate and refine these models, as well as to pinpoint the sources of model inaccuracy. We will also use these models to help diagnose application and infrastructure problems, and to adapt the system based on this diagnosis. This section provides background in the areas relevant to the proposed work. RPI’s specific tasks within the Panorama project are as follows: (1) Develop Aspen-Simulation interface for Workflow Model Driven Simulation. (2) Validate manual performance models of two target workflow scenarios with empirical measurement and simulation. (3) Extend ROSS-Aspen API to simulate workflow descriptions when required. (4) Validate Aspen performance models of two target workflow scenarios with automatic performance model empirical measurement and simulation. (5) Design and implement final system to automatically generate Aspen performance models from workflow descriptions (including methods to compensate for limitations of Aspen analytical models). (6) Validate improved Aspen performance models with target workflow on production infrastructure. To date, all the project milestones assigned to us where reached within the best of our abilities over the course of the project performance period. Below describes the key outcome from our collaborative research in a system named, Durango .

97 MATHEMATICS AND COMPUTING↗

Grid site availability evaluation and monitoring at CMS

The Compact Muon Solenoid (CMS) experiment at the Large Hadron Collider (LHC) uses distributed grid computing to store, process, and analyse the vast quantity of scientific data recorded every year. The computing resources are grouped into sites and organized in a tiered structure. Each site provides computing and storage to the CMS computing grid. Over a hundred sites worldwide contribute with resources from hundred to well over ten thousand computing cores and storage from tens of TBytes to tens of PBytes. In such a large computing setup scheduled and unscheduled outages occur continually and are not allowed to significantly impact data handling, processing, and analysis. Unscheduled capacity and performance reductions need to be detected promptly and corrected. CMS developed a sophisticated site evaluation and monitoring system for Run 1 of the LHC based on tools of the Worldwide LHC Computing Grid. For Run 2 of the LHC the site evaluation and monitoring system is being overhauled to enable faster detection/reaction to failures and a more dynamic handling of computing resources. Furthermore, enhancements to better distinguish site from central service issues and to make evaluations more transparent and informative to site support staff are planned.

43 PARTICLE ACCELERATORS↗

Kokkos Kernels v. 0.9

Linear Algebra Kernels and Graph Kernels are foundational technologies for scientific simulations. These foundational kernels need to run on several computer platforms that are popular for scientific simulations. KokkosKernels provides an implementation of different kernels that is portable to different architectures.

ECP↗

Dynamic file-access characteristics of a production parallel scientific workload

Multiprocessors have permitted astounding increases in computational performance, but many cannot meet the intense I/O requirements of some scientific applications. An important component of any solution to this I/O bottleneck is a parallel file system that can provide high-bandwidth access to tremendous amounts of data in parallel to hundreds or thousands of processors. Most successful systems are based on a solid understanding of the expected workload, but thus far there have been no comprehensive workload characterizations of multiprocessor file systems. This paper presents the results of a three week tracing study in which all file-related activity on a massively parallel computer was recorded. Our instrumentation differs from previous efforts in that it collects information about every I/O request and about the mix of jobs running in a production environment. We also present the results of a trace-driven caching simulation and recommendations for designers of multiprocessor file systems.

Kotz, David↗

3-D Imaging In Virtual Environment: A Scientific Clinical and Teaching Tool

The advent of powerful graphics workstations and computers has led to the advancement of scientific knowledge through three-dimensional (3-D) reconstruction and imaging of biological cells and tissues. The Biocomputation Center at NASA Ames Research Center pioneered the effort to produce an entirely computerized method for reconstruction of objects from serial sections studied in a transmission electron microscope (TEM). The software developed, ROSS (Reconstruction of Serial Sections), is now being distributed to users across the United States through Space Act Agreements. The software is in widely disparate fields such as geology, botany, biology and medicine. In the Biocomputation Center, ROSS serves as the basis for development of virtual environment technologies for scientific and medical use. This report will describe the Virtual Surgery Workstation Project that is ongoing with clinicians at Stanford University Medical Center, and the role of the Visible Human data in the project.

Ross, Muriel D.↗

Interpretable AI forecasting for numerical relativity waveforms of quasicircular, spinning, nonprecessing binary black hole mergers

We present a deep-learning artificial intelligence model (AI) that is capable of learning and forecasting the late-inspiral, merger and ringdown of numerical relativity waveforms that describe quasicircular, spinning, nonprecessing binary black hole mergers. We used the NRHybSur3dq8 surrogate model to produce train, validation and test sets of ℓ = |m| = 2 waveforms that cover the parameter space of binary black hole mergers with mass ratios q ≤ 8 and individual spins |s$^{z}_ {(1,2)}$| ≤ 0.8. These waveforms cover the time range t ∊ [-5000 M, 130 M], where t = 0M marks the merger event, defined as the maximum value of the waveform amplitude. We harnessed the ThetaGPU supercomputer at the Argonne Leadership Computing Facility to train our AI model using a training set of 1.5 million waveforms. We used 16 NVIDIA DGX A100 nodes, each consisting of 8 NVIDIA A100 Tensor Core GPUs and 2 AMD Rome CPUs, to fully train our model within 3.5 h. Our findings show that artificial intelligence can accurately forecast the dynamical evolution of numerical relativity waveforms in the time range t ∊ [-100 M, 130 M]. Sampling a test set of 190,000 waveforms, we find that the average overlap between target and predicted waveforms is ≳99% over the entire parameter space under consideration. We also combined scientific visualization and accelerated computing to identify what components of our model take in knowledge from the early and late-time waveform evolution to accurately forecast the latter part of numerical relativity waveforms. This work aims to accelerate the creation of scalable, computationally efficient and interpretable artificial intelligence models for gravitational wave astrophysics

79 ASTRONOMY AND ASTROPHYSICS↗