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At least 253 records · Page 14

5G Enabled Energy Innovation: Advanced Wireless Networks for Science (Workshop Report)

Rapidly expanding, new telecommunications infrastructure based on 5G technologies will disrupt and transform how we design, build, operate, and optimize scientific infrastructure and the experiments and services enabled by that infrastructure, from continental-scale sensor networks to centralized scientific user facilities, from intelligent Internet of Things devices to supercomputers. Concurrently, 5G will introduce, or exacerbate, challenges related to protecting infrastructure and associated scientific data as well as to fully leveraging opportunities related to expanded infrastructure scale and complexity. The U.S. Department of Energy (DOE) Office of Science operates scientific infrastructure, supporting some of the nation’s most advanced intellectual discoveries, spanning the country and including 30 world-class user facilities from supercomputers to accelerators. Along with field experiments and remote observatories, every aspect of DOE’s scientific enterprise will be affected by 5G, which amounts to a complete renovation of the underpinnings of the nation’s information infrastructure. In this report we explore the scientific opportunities and new research challenges associated with 5G, ranging from scalability to heterogeneity to cybersecurity. The rapid commercial deployment of 5G opens the opportunity to rethink and reinvent DOE’s scientific infrastructure and experimentation, from intelligent sensor networks at unprecedented scales to a digital continuum of cyberinfrastructure spanning low-power sensors, high-performance computing embedded within and at the edge of the network, and DOE’s large-scale user instrument and computing facilities. New programming paradigms, workflow and data frameworks, and AI-based system design, operation, and autonomous adaptation and optimization will be necessary in order to exploit these new opportunities. Field deployments and centralized scientific instruments can also be revolutionized, moving (without traditional performance penalties) from wired to wireless connectivity for data and control systems, improving flexibility, and opening new sensing modalities, including the use of the 5G electromagnetic spectrum itself as an environmental probe. For DOE science, in contrast to commercial 5G applications and settings, devices will be deployed in extreme environments such as cryogenically cooled instrument control systems and in remote settings with harsh conditions, requiring the design of new materials for RF communication and edge processing to operate in these regimes. Concurrently, 5G infrastructure comprises both hardware and sophisticated software systems - currently closed and proprietary. The cybersecurity challenges to 5G-empowered reinvention mirror the complexity and variety of new 5G features, from virtualization to private network slices to ubiquitous access. Research is also needed in order to accelerate the development of secure and open 5G software infrastructure, reducing reliance on hardware and software produced outside the United States and providing the transparency and rigorous evaluation and testing afforded through open software. Twelve broad research thrusts are laid out in four chapters, with a companion fifth chapter (and three additional research thrusts) underscoring the needs and opportunities for an aggressive testbed program co-designed by networking experts and scientists involved in the 15 research thrusts. The urgency of undertaking this research is fueled by a global, accelerating deployment of new telecommunications infrastructure that is designed for entertainment and commercial applications - barely scratching the surface of what 5G can do to extend U.S. leadership in scientific discovery.

42 ENGINEERING↗

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗

Human Factors Design for Particle Accelerator Control Room Interfaces

Fermilab, the birthplace of many scientific discoveries in physics and particle accelerator sciences, is in the midst of a widescale modernization effort. The Accelerator Control Operations Research Network (ACORN project’s goal is to modernize the accelerator control system by replacing end-of-life power supplies and enhance future operations of the Fermilab accelerator complex with megawatt particle beams. Within ACORN, opportunities for process improvement concerning software development, human-system interface design, and task performance are also being considered. Human factors researchers from Idaho National Laboratory in collaboration with usability experts from Fermilab, are currently investigating human-centered design improvements for the accelerator control system. For example, substantial tribal knowledge and memory recall are required to effectively operate the accelerator system. This contributes to high cognitive workload and potential burnout of accelerator operators. Developing guidance for consistent visual and functional design enables a more intuitive interaction and relieves operators of cognitive burden. Additionally, developing more intuitive and integrated interfaces can also lead to improved accelerator efficacy by empowering operators with greater understanding and control of the systems. The challenge in developing such interfaces is in designing for a wide variety of user goals, system specifications, and level of experience in users. The challenges need to be met while e also considering the maintainability of the control system. The purpose of this paper is to detail the human factors process and design within the ACORN project, describe results gathered thus far, and discuss the larger implications for this work.

43 PARTICLE ACCELERATORS↗

ECP Software Technology Capability Assessment Report V3.0

The Exascale Computing Project (ECP) Software Technology (ST) focus area is responsible for (1) developing critical software capabilities that will enable the successful execution of ECP applications and (2) providing key components of a productive and sustainable exascale computing ecosystem that will position the US Department of Energy (DOE) and the broader high-performance computing (HPC) community with a firm foundation for future extreme-scale computing capabilities. This ECP ST Capability Assessment Report (CAR) provides an overview and assessment of current ECP ST capabilities and activities, giving stakeholders and the broader HPC community information that can be used to assess ECP ST progress and plan their own efforts accordingly. ECP ST leaders commit to updating this document on regular basis (every 6–12 months). Highlights from this version of the report are presented here. This version of the CAR contains the following updates relative to the previous revision: (1) This report highlights the progress with the Extreme-scale Scientific Software Stack (E4S) efforts. In particular, this report discusses how E4S continues to gain traction as a first-class entity in the HPC ecosystem, enabling new conversations with users, facilities, vendors, other US agencies, and international partners. (2) The several-page summaries of each ECP Level 4 project were updated to reflect recent progress and next steps (Section 4). Of particular note are the experiences of our teams on early-access systems for Frontier. (3) The E4S is described further. E4S is now updated via quarterly releases. E4S is the primary integration and delivery vehicle for ECP ST capabilities (Section 2.1.1). (4) The ECP ST software development kit (SDK) effort further refined its groupings (Section 2.1.2). The ECP ST focus area represents the key bridge between exascale systems and the scientists developing applications that will run on those platforms. ECP ST efforts contribute to approximately 70 software products (Section 2.1.3) in six technical areas (Table 1). Since publishing the previous revision of the CAR, the team has continued to evolve the product dictionary of official product names, which enables more rigorous mapping of ECP ST deliverables to stakeholders (Section 2.1.4).

97 MATHEMATICS AND COMPUTING↗

Extending Rucio with modern cloud storage support

Rucio is a software framework designed to facilitate scientific collaborations in efficiently organising, managing, and accessing extensive volumes of data through customizable policies. The framework enables data distribution across globally distributed locations and heterogeneous data centres, integrating various storage and network technologies into a unified federated entity. Rucio offers advanced features like distributed data recovery and adaptive replication, and it exhibits high scalability, modularity, and extensibility. Originally developed to meet the requirements of the high-energy physics experiment ATLAS, Rucio has been continuously expanded to support LHC experiments and diverse scientific communities. Recent R&D projects within these communities have evaluated the integration of both private and commercially-provided cloud storage systems, leading to the development of additional functionalities for seamless integration within Rucio. Furthermore, the underlying systems, FTS and GFAL/Davix, have been extended to cater to specific use cases. This contribution focuses on the technical aspects of this work, particularly the challenges encountered in building a generic interface for self-hosted cloud storage, such as MinIO or CEPH S3 Gateway, and established providers like Google Cloud Storage and Amazon Simple Storage Service. Additionally, the integration of decentralised clouds like SEAL is explored. Key aspects, including authentication and authorisation, direct and remote access, throughput and cost estimation, are highlighted, along with shared experiences in daily operations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Enhancing Monte Carlo Workflows for Nuclear Reactor Analysis with Metamodel-Driven Modeling

Monte Carlo codes are essential components of many reactor physics simulation workflows as high-fidelity continuous-energy neutron transport solvers. Among Monte Carlo radiation transport codes, MCNP is particularly notable due to its diverse simulation capabilities, large user base, and long validation history. Despite being a powerful simulation tool, MCNP provides limited capabilities to allow automated execution, model transformation, or support for user-defined logic and abstractions that limit its compatibility with modern workflows. Here, to better integrate MCNP into a modern scientific workflow, we have developed an intuitive yet full-featured MCNP Application Program Interface (API) in Python, named MCNPy, which provides a specialized set of classes for MCNP input development. Moreover, to guarantee that our reading, writing, and modeling capabilities remain self-consistent (and to render the huge scope of the MCNP API manageable), we have adopted a strategy of model-driven software development in which a generalized model of the MCNP input format has been created. From this generalized model, or “metamodel,” problem-specific implementations such as an engine for input validation or a codebase for programmatic operations may be automatically generated. Since MCNPy primarily acts as a Python front-end to the underlying Java API that directly interfaces with the metamodel, it is intrinsically linked to the metamodel and thus remains maintainable. With MCNPy, users can programmatically read, write, and modify any syntactically valid MCNP input file regardless of its origin. These capabilities allow users to automate complicated tasks like design optimization and model translation for nuclear systems. As examples, this work demonstrates the use of MCNPy to find the critical radius of a plutonium sphere and to translate a 9000+ line MCNP input file into a corresponding OpenMC model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Democratizing uncertainty quantification

Uncertainty Quantification (UQ) is vital to safety-critical model-based analyses, but the widespread adoption of sophisticated UQ methods is limited by technical complexity. In this paper, we introduce UM-Bridge (the UQ and Modeling Bridge), a high-level abstraction and software protocol that facilitates universal interoperability of UQ software with simulation codes. It breaks down the technical complexity of advanced UQ applications and enables separation of concerns between experts. UM-Bridge democratizes UQ by allowing effective interdisciplinary collaboration, accelerating the development of advanced UQ methods, and making it easy to perform UQ analyses from prototype to High Performance Computing (HPC) scale. In addition, we present a library of ready-to-run UQ benchmark problems, all easily accessible through UM-Bridge. These benchmarks support UQ methodology research, enabling reproducible performance comparisons. We demonstrate UM-Bridge with several scientific applications, harnessing HPC resources even using UQ codes not designed with HPC support.

Benchmarks↗

Integrated Models for Electrical Distribution Network Planning and District-Scale Building Energy Use

The increase of greenhouse emissions caused by a rise in global energy consumption is pushing the scientific community to develop tools that address key environmental, techno-economic and social issues. One specific area of focus is to create tools that enable the design of high-performance energy districts, including grid-interactive efficient buildings and electrical distribution infrastructure. This paper outlines the approach of integrating a synthetic distribution network tool (RNM-US) with URBANopt™, a modular and customizable software development kit for thermal and electrical modelling of buildings and energy systems at a district scale. First, we describe the algorithms implemented to integrate RNM-US with URBANopt to automatically generate the distribution network for the district considered. Following, we present a case study for the potential uses of the RNM-US integrations with URBANopt, highlighting the capabilities for economic and technical analysis of the distribution network built in relation to the electricity needs of the modelled buildings.

30 DIRECT ENERGY CONVERSION↗

Co-design Center for Exascale Machine Learning Technologies (ExaLearn)

We report rapid growth in data, computational methods, and computing power is driving a remarkable revolution in what variously is termed machine learning (ML), statistical learning, computational learning, and artificial intelligence. In addition to highly visible successes in machine-based natural language translation, playing the game Go, and self-driving cars, these new technologies also have profound implications for computational and experimental science and engineering, as well as for the exascale computing systems that the Department of Energy (DOE) is developing to support those disciplines. Not only do these learning technologies open up exciting opportunities for scientific discovery on exascale systems, they also appear poised to have important implications for the design and use of exascale computers themselves, including high-performance computing (HPC) for ML and ML for HPC. The overarching goal of the ExaLearn co-design project is to provide exascale ML software for use by Exascale Computing Project (ECP) applications, other ECP co-design centers, and DOE experimental facilities and leadership class computing facilities.

97 MATHEMATICS AND COMPUTING↗

SMART-COM – Scalable Multi-Agent Adaptive Resolution Tools for Collaborative Outage Management

The purpose of this grant was to conduct scientific research and prototype applications to support NPP outage staff in their adaptive decision-making in efficient scheduling and resource allocation while preventing violation of safety technical specifications. The project contributed to scientific knowledge and engineering methods in (1) user interface design, (2) scheduling optimization and risk estimation, and (2) natural language processing that would benefit the nuclear power plants in minimizing schedule overruns and even unexpected shutdowns. The research team conducted site visits at a test reactor facility and an operating nuclear power plant to gather necessary information and inputs for research and development of a software application to support NPP staff in executing their outages. The final software application consisted of three modules. First, the natural language processing module supports interactive processing of technical documentation to build a database for outage staff to query non-permissible actions on system components. This module can alleviate outage staff from reviewing extensive documentation and minimize violation of technical specifications, especially in time-sensitive situations. Second, the schedule optimization module schedules outage activities and compute risk indices that outperform existing software and current practice. This module can reduce completion time of an outage that typically have too many activities for human to optimize based on current practice that does not apply the latest operations research. Finally, the visualization module presents progress and risk information of the overall outage and individual activities, as well as enabling access to the natural language processing and schedule optimization modules. This module can provide outage staff with situation awareness that are necessary to make risk-informed decisions in response to unexpected events during the execution of an outage.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Hybrid learning techniques for scientific data reduction with performance guarantees

The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.

97 MATHEMATICS AND COMPUTING↗

Final report- UFL - RAPIDS2: A SciDAC Institute for Computer Science, Data, and Artificial Intelligence

The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.

97 MATHEMATICS AND COMPUTING↗

dCache: Inter-disciplinary storage system

The dCache project provides open-source software deployed internationally to satisfy ever more demanding storage requirements. Its multifaceted approach provides an integrated way of supporting different use-cases with the same storage, from high throughput data ingest, data sharing over wide area networks, efficient access from HPC clusters and long term data persistence on a tertiary storage. Though it was originally developed for the HEP experiments, today it is used by various scientific communities, including astrophysics, biomed, life science, which have their specific requirements. In this paper we describe some of the new requirements as well as demonstrate how dCache developers are addressing them.

Mkrtchyan, Tigran↗

Towards Ultra-high-resolution E3SM Land Modeling on Exascale Computers

Here we present an ultra-high-resolution E3SM land model (uELM) for high-fidelity land simulations targeting new Exascale computers. After considering modeling infrastructure compatibility and ELM software features, we designed a parallel model for the uELM development targeting hybrid architectures of new US Exascale computers. We also described a function unit test framework to expedite the piece-wise code porting (with compiler directives), verification, and global variable management. Furthermore, in this study, we report an early uELM model development using OpenACC within a function unit test framework on a pre-Exascale computer, demonstrate the performance of a uLEM submodel with a 3.0-time speedup, and summarize the code porting experience regarding global variable handling, deepcopy, memory reduction, and parallel loop reconstruction.

97 MATHEMATICS AND COMPUTING↗

3D Optical Coherence Tomography image processing in BISCAP: characterization of biofilm structure and properties

Abstract Motivation BISCAP is a state-of-the-art tool for automatically characterizing biofilm images obtained from Optical Coherence Tomography. Limited availability of other software tools is reported in the field. BISCAP’s first version processes 2D images only. Processing 3D images is a problem of greater scientific relevance since it deals with the entire structure of biofilms instead of their 2D slices. Results Building on the image-processing principles and algorithms proposed earlier for 2D images, these were adapted to the 3D case, and a more general implementation of BISCAP was developed. The primary goal concerns the extension of the initial methodology to incorporate the depth axis in 3D images; multiple improvements were also made to boost computational performance. The calculation of structural properties and visual outputs was extended to offer new insights into the 3D structure of biofilms. BISCAP was tested using 3D images of biofilms with different morphologies, consistently delivering accurate characterizations of 3D structures in a few minutes using standard laptop machines. Low user dependency is required for image analysis. Availability and implementation BISCAP is available from https://github.com/diogonarciso/BISCAP. All images used in the tutorials and the validation examples are available from https://web.fe.up.pt/∼fgm/biscap3d.

Narciso, Diogo A. C. (ORCID:0000000227767477)↗

Drilling Down I/O Bottlenecks with Cross-layer I/O Profile Exploration

I/O performance monitoring tools such as Darshan and Recorder collect I/O-related metrics on production systems and help understand the applications' behavior. However, some gaps prevent end-users from seeing the whole picture when it comes to detecting and drilling down to the root causes of I/O performance slowdowns and where those problems originate. These gaps arise from limitations in the available metrics, their collection strategy, and the lack of translation to actionable items that could advise on optimizations. This paper highlights such gaps and proposes solutions to drill down to the source code level to pinpoint the root causes of I/O bottlenecks scientific applications face by relying on cross-layer analysis combining multiple performance metrics related to I/O software layers. We demonstrate with two real applications how metrics collected in high-level libraries (which are closer to the data models used by an application), enhanced by source-code insights and natural language translations, can help streamline the understanding of I/O behavior and provide guidance to end-users, developers, and supercomputing facilities on how to improve I/O performance. Using this cross-layer analysis and the heuristic recommendations, we attained up to 6.9× speedup from run-as-is executions.

Ather, Hammad↗

Evaluating the Benefits of Bayesian Hierarchical Methods for Analyzing Heterogeneous Environmental Datasets: A Case Study of Marine Organic Carbon Fluxes

Large compilations of heterogeneous environmental observations are increasingly available as public databases, allowing researchers to test hypotheses across datasets. Statistical complexities arise when analyzing compiled data due to unbalanced spatial sampling, variable environmental context, mixed measurement techniques, and other reasons. Hierarchical Bayesian modeling is increasingly used in environmental science to describe these complexities, however few studies explicitly compare the utility of hierarchical Bayesian models to simpler and more commonly applied methods. Here we demonstrate the utility of the hierarchical Bayesian approach with application to a large compiled environmental dataset consisting of 5,741 marine vertical organic carbon flux observations from 407 sampling locations spanning eight biomes across the global ocean. We fit a global scale Bayesian hierarchical model that describes the vertical profile of organic carbon flux with depth. Profile parameters within a particular biome are assumed to share a common deviation from the global mean profile. Individual station-level parameters are then modeled as deviations from the common biome-level profile. The hierarchical approach is shown to have several benefits over simpler and more common data aggregation methods. First, the hierarchical approach avoids statistical complexities introduced due to unbalanced sampling and allows for flexible incorporation of spatial heterogeneitites in model parameters. Second, the hierarchical approach uses the whole dataset simultaneously to fit the model parameters which shares information across datasets and reduces the uncertainty up to 95% in individual profiles. Third, the Bayesian approach incorporates prior scientific information about model parameters; for example, the non-negativity of chemical concentrations or mass-balance, which we apply here. We explicitly quantify each of these properties in turn. We emphasize the generality of the hierarchical Bayesian approach for diverse environmental applications and its increasing feasibility for large datasets due to recent developments in Markov Chain Monte Carlo algorithms and easy-to-use high-level software implementations.

54 ENVIRONMENTAL SCIENCES↗

WfBench: Automated Generation of Scientific Workflow Benchmarks

The prevalence of scientific workflows with high computational demands calls for their execution on various distributed computing platforms, including large-scale leadership-class high-performance computing (HPC) clusters. To handle the deployment, monitoring, and optimization of workflow executions, many workflow systems have been developed over the past decade. There is a need for workflow benchmarks that can be used to evaluate the performance of workflow systems on current and future software stacks and hardware platforms.We present a generator of realistic workflow benchmark specifications that can be translated into benchmark code to be executed with current workflow systems. Our approach generates workflow tasks with arbitrary performance characteristics (CPU, memory, and I/O usage) and with realistic task dependency structures based on those seen in production workflows. We present experimental results that show that our approach generates benchmarks that are representative of production workflows, and conduct a case study to demonstrate the use and usefulness of our generated benchmarks to evaluate the performance of workflow systems under different configuration scenarios.

Coleman, Taina↗