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Lessons Learned and Scalability Achieved When Porting Uintah to DOE Exascale Systems

A key challenge faced when preparing codes for Department of Energy (DOE) exascale systems was designing scalable applications for systems featuring hardware and software not yet available at leadership-class scale. With such systems now available, it is important to evaluate scalability of the resulting software solutions on these target systems. One such code designed with the exascale DOE Aurora and DOE Frontier systems in mind is the Uintah Computational Framework, an open-source asynchronous many-task (AMT) runtime system. To prepare for exascale, Uintah adopted a portable MPI+X hybrid parallelism approach using the Kokkos performance portability library (i.e., MPI+Kokkos). This paper complements recent work with additional details and an evaluation of the resulting approach on Aurora and Frontier. Results are shown for a challenging benchmark demonstrating interoperability of 3 portable codes essential to Uintah-related combustion research. These results demonstrate single-source portability across Aurora and Frontier with scaling characteristics shown to 3,072 Aurora nodes and 9,216 Frontier nodes. In addition to showing results run to new scales on new systems, this paper also discusses lessons learned through efforts preparing Uintah for exascale systems.

Holmen, John [ORNL] (ORCID:0000000259342641)↗

Inspecta Technical Report

Sandia National Laboratories (SNL) has developed Inspecta (International Nuclear Safeguards Personal Examination and Containment Tracking Assistant), an AI-powered smart digital assistant (SDA) equipped with robotic capabilities. This innovative tool aims to enhance the effectiveness, efficiency, and safety of international nuclear safeguards inspections. Inspecta is designed to assist inspectors on-site by supporting or automating tasks that are often mundane, hazardous, or prone to errors. In 2021, the development team established the specifications for Inspecta by thoroughly analyzing International Atomic Energy Agency (IAEA) documents and consulting with former IAEA inspectors and subject matter experts. This process involved aligning in-field inspection tasks with existing commercial and open-source technologies, thereby creating a roadmap for the initial prototype of Inspecta and identifying areas requiring further research and development. From 2022 to 2025, the focus shifted to integrating a critical inspection activity—the examination of seals—into an early version of Inspecta. This phase has involved the development of both software and hardware capabilities essential for this task. This report outlines the advancements in Inspecta’s functionalities, particularly those that support the seal examination process.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Slow control and TDAQ systems installation and tests in the Mu2e experiment

The Mu2e experiment at Fermilab will attempt to detect a coherent neutrinoless conversion of a muon into an electron in the field of an aluminum nucleus, with a sensitivity that is 10,000 times greater than existing limits. The Mu2e trigger and data acquisition system (TDAQ) uses the otsdaqframework as its online Data Acquisition System (DAQ) solution. Developed at Fermilab, otsdaq integrates several components, such as an artdaq-based DAQ, an art-based event processing, and an EPICS-based detector control system (DCS), and provides a uniform multi-user interface toits components through a web browser. The data streams from the Mu2e tracker and calorimeter are handled by the artdaq-based DAQ and processed by a one-level software trigger implemented within the art framework. Events accepted by the trigger have their data combined, post-trigger, with the separately read-out data from the Mu2e Cosmic Ray Veto system. The foundation of Mu2e DCS, EPICS, an Experimental Physics and Industrial Control System, is an open-source platform for monitoring, controlling, alarming, and archiving. Over the last three years, a prototype ofthe TDAQ and DCS systems has been built and tested at Fermilab’s Feynman Computing Center.Currently, the production system installation is underway. At the end, this work presents a brief update on the installation of racks and DAQ hardware.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Science Uses Deployment Operations-Advanced Wireless: Exploring Open Radio Access Network Technologies for Energy Science

Open Radio Access Network is emerging as a solution to the increasing demand for more flexible, cost-effective, and advanced mobile network infrastructures. This evolution is driven by advancements in wireless technologies and the growing complexity of deploying and managing these networks. O-RAN represents a significant shift in wireless technology, building upon the 3rd Generation Partnership Project framework to foster openness, flexibility, and interoperability. By decoupling hardware and software components, Open Radio Access Network enables a multi-vendor ecosystem that encourages innovation and diverse solutions. Open Radio Access Network's potential extends beyond traditional wireless applications, with growing interest in its role in advancing energy systems, particularly in the context of smart grids, microgrids, and the integration of renewable energy sources. While the role of open-wireless technologies in driving energy transformation is increasingly recognized, further exploration is needed. Vendors and utilities are investigating how Open Radio Access Network technologies can optimize energy use cases and improve the performance of 5G and beyond applications. This report outlines efforts under the Science Uses Deployment Operations Advance Wireless project, a collaboration between the National Laboratory of the Rockies' Cybersecurity Research Center, Argonne National Laboratory, Lawrence Berkeley National Laboratory, and the Department of Energy's Energy Science Network research and operations staff. The focus of this project is on due diligence, through testing and evaluation, preparing for the deployment of advanced wireless infrastructure for scientific use cases, with an emphasis on Open Radio Access Network technology, its components, integrations, and its ability to support vertical stack application across the energy sector. Additionally, the report highlights the value cases for utilities, underscoring how adopting open wireless standards can accelerate the evolution of energy systems, foster innovation, and improve the integration of critical energy technologies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

We report an implementation of the McMurchie–Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular momenta l and varying degrees of contraction for graphical processing units (GPUs). This work builds upon our recent implementation of a matrix form of the MD algorithm that is efficient for GPU evaluation of 4-center 2-particle integrals over Gaussian AOs of high angular momenta (l ≥ 4) [A. Asadchev and E. F. Valeev, J. Phys. Chem. A 127, 10889–10895 (2023)]. The use of unconventional data layouts and three variants of the MD algorithm allow for the evaluation of integrals with double precision and sustained performance between 25% and 70% of the theoretical hardware peak. Performance assessment includes integrals over AOs with l ≤ 6 (a higher l is supported). Preliminary implementation of the Hartree–Fock exchange operator is presented and assessed for computations with up to a quadruple-zeta basis and more than 20 000 AOs. The corresponding C++ code is part of the experimental open-source LibintX library available at https://github.com/ValeevGroup/libintx.

Chemistry↗

Ume: Unstructured Mesh Explorations

Ume is an open-source collection of data structures for unstructured computational meshes and some simple algorithms that operate on them. These algorithms mimic the memory access patterns of a common class of operations found in several of the computational physics simulation codes developed at Los Alamos National Laboratory. The intent is that Ume can be used by hardware vendors to understand the memory traffic created by complex codes in a simplified environment, and to explore new means of optimization for that traffic. Ume is provided as a source-code C++ library and includes several applications that demonstrate the use of that library.

Henning, Paul↗

Control of an artificial infrared environment to simulate complex, time varying orbital conditions

A computer-controlled infrared simulation system has recently been developed for thermal vacuum ground testing of spacecraft in the Space Environment Simulation Laboratory of the NASA Manned Spacecraft Center. The system can simultaneously follow as many as 30 separate time-varying intensity profiles for irradiation of different areas of a test spacecraft, producing an environment that more closely resembles the changing conditions experienced by an orbiting spacecraft. A description of the hardware is included, but emphasis is placed upon computer techniques that have been developed to maximize the capabilities of the control system within the constraints imposed by a limited computer capability. Among the topics discussed are open-loop control, closed-loop control, manual alteration of profiles, compensation for slow response of the radiation source, and compensation for interacting control zones. Examples of typical results obtained using the control system are also presented.

Dewey, R. L.↗

NASA GSFC SmallSats – A NOS 3 Case Study

The NASA Operational Simulator for Small Satellites (NOS 3 ) has now been in existence since 2016. It was originally developed as one of the main goals of the Simulation-To-Flight 1 CubeSat effort. Subsequently, portions of NOS 3 were released as open source (https://github.com/nasa/nos3) in 2018. Beginning in 2019, NOS 3 was used for the development of a number of NASA CubeSats. This presentation will describe the use of NOS 3 in that development. It will describe how NOS 3 was used to develop and test numerous components for the CubeSats including the development of hardware component simulators. It will describe the benefits of using NOS 3 for component development. It will also describe how NOS 3 was used for integrating attitude control system software with flight software. This included executing closed loop attitude control for the CubeSats using simulated hardware sensors and actuators. The benefits of using NOS 3 for this integration will also be described.

NOS3↗

Edge AI-Enhanced Traffic Monitoring and Anomaly Detection Using Multimodal Large Language Models

This paper addresses the challenge of traffic monitoring and incident detection in remote areas, utilizing multimodal large language models (LLMs) deployed on edge AI devices. The key novelty of the LLM is to convert real-time video streams into descriptive texts, enabling low-bandwidth transmissions and reliable detection of anomalies and incidents in environments of intermittent connectivity. The model is developed based on fine-tuning open-source LLMs and extending it with multi-modal capabilities to analyze video frames. Our work also involves deploying this model on edge devices such as Nvidia IGX Orin and is planned to be tested in realistic environments in future work. The methodology includes data set curation, iterative model fine-tuning and compression, and hardware-based optimization. This approach aims to enhance traffic safety and response speed in remote areas, marking a significant advancement in the application of AI for traffic monitoring and safety management.

Peruski, Ryan [University of Tennessee, Knoxville ↗

Bragg Spot Finder (BSF): a new machine-learning-aided approach to deal with spot finding for rapidly filtering diffraction pattern images

Macromolecular crystallography contributes significantly to understanding diseases and, more importantly, how to treat them by providing atomic resolution 3D structures of proteins. This is achieved by collecting X-ray diffraction images of protein crystals from important biological pathways. Spotfinders are used to detect the presence of crystals with usable data, and the spots from such crystals are the primary data used to solve the relevant structures. Having fast and accurate spot finding is essential, but recent advances in synchrotron beamlines used to generate X-ray diffraction images have brought us to the limits of what the best existing spotfinders can do. This bottleneck must be removed so spotfinder software can keep pace with the X-ray beamline hardware improvements and be able to see the weak or diffuse spots required to solve the most challenging problems encountered when working with diffraction images. In this paper, we first present Bragg Spot Detection (BSD), a large benchmark Bragg spot image dataset that contains 304 images with more than 66 000 spots. We then discuss the open source extensible U-Net-based spotfinder Bragg Spot Finder (BSF), with image pre-processing, a U-Net segmentation backbone, and post-processing that includes artifact removal and watershed segmentation. Finally, we perform experiments on the BSD benchmark and obtain results that are (in terms of accuracy) comparable to or better than those obtained with two popular spotfinder software packages ( Dozor and DIALS ), demonstrating that this is an appropriate framework to support future extensions and improvements.

36 MATERIALS SCIENCE↗

HGQ: High Granularity Quantization for Real-time Neural Networks on FPGAs

Neural networks with sub-microsecond inference latency are required by many critical applications. Targeting such applications deployed on FPGAs, we present High Granularity Quantization (HGQ), a quantization-aware training framework that optimizes parameter bit-widths through gradient descent. Unlike conventional methods, HGQ determines the optimal bit-width for each parameter independently, making it suitable for hardware platforms supporting heterogeneous arbitrary precision arithmetic. In our experiments, HGQ shows superior performance compared to existing network compression methods, achieving orders of magnitude reduction in resource consumption and latency while maintaining the accuracy on several benchmark tasks. These improvements enable the deployment of complex models previously infeasible due to resource or latency constraints. HGQ is open-source and is used for developing next-generation trigger systems at the CERN ATLAS and CMS experiments for particle physics, enabling the use of advanced machine learning models for real-time data selection with sub-microsecond latency.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Astrobee: Completed, Current, and Future Research using Free Flying Robots on the International Space Station

After four years on the International Space Station (ISS), the Astrobee Research Facility, has completed over 130 Test Sessions logging over 1000 hours of operations. Managed by the NASA ISS Program OZ office and supported by NASA Ames Research Center (ARC) in California, the Astrobee Team maintains three identical free-flying Astrobee robots for research on the ISS. As a technology demonstration platform, the Astrobee Robots are available for Guest Scientists to use for a spectrum of research capabilities. Astrobee, propelled by battery-operated fans, is designed to autonomously operate throughout most of the USOS (US Orbital Segment), with the objective of minimizing astronaut support. Astrobee carries a suite of six cameras, a two degree-of-freedom (DOF) arm with a gripper that can grasp ISS handrails and other objects, and three payload bays that provide power and data for guest science hardware. Astrobee can autonomously execute hours-long flight plans or be teleoperated from the ground or by astronauts. While the Astrobee Team continues to improve mapping and autonomous flight capabilities, one of the main goals of Astrobee Robots is to provide research opportunities for Guest Scientists. The Astrobee Robot Software (ARS) makes extensive use of the open-source Robot Operating System (ROS). The ARS can be used interchangeably with an Astrobee Simulator or as Astrobee’s onboard software. ARS features include autonomous docking and perching, real-time teleoperations from the ground, plan based autonomous tasks, multi Astrobee communication, among other capabilities. Through simulation software and ground testing laboratories, the Astrobee Team is available to support Guest Scientists during development and testing and lead real-time ISS operations. Guest Scientists can participate in this research opportunity following the Guest Science Lifecycle (GSL) shown in Figure 1: Guest Science Lifecycle below. The Astrobee Team and Guest Scientists have complete research including Gecko materials studies, RFID and sound sensing capabilities, student Robotics Programming Challenges, and Free Flyer formation flight investigations. Current science with the Astrobee Robots includes Free Flyer self-toss studies, new docking capabilities, advanced mapping resolution capabilities, and high resolution panoramic imagery. Future Guest scientists and Astrobee Team research will focus on robotics applications for future NASA missions such as Gateway and Artemis and potential experiments involving human-robot interactions. This presentation will focus on four main subjects, 1) completed, current, and future planned research using the Astrobee robots, 2) how Guest Scientist get from conception to the ISS, 3) Astrobee Facility resources available for Guest Science ground testing and real-time ISS operations support, and 4) lessons learned from four years of ISS operations.

Astrobee↗

Innovative Features of NASA's Celestial Mapping System to Support Exploration in the Lunar South Pole

Introduction: NASA's Celestial Mapping System (CMS) is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include 1) Equipment planning and optimized placement on Lunar surface 2) Line of sight (visibility ) analysis 3) Powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) Visualization of de-rived mapping products (e.g. resource maps), and 5) Data engine for hosting new observations that are not available in other contemporary lunar data tools. CMS is built on the foundation of powerful NASA WorldWind globe engines. In near future, users will be able to simultaneously deploy CMS onto multiple hardware configurations and platforms such as Windows, Linux, iOS and Android. The users will also have the flexibility to update to the latest imagery and terrain datasets as they are being acquired (in real time) before and/or during the exploration mission. CMS is also capable of consumption and analysis of data from locally hosted and external sources. It supports Open Geospatial Consorti-um (OGC) data and file standards, with current integrations of datasets from the Astrogeology Science Center of USGS which include global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya) with the capability of integrating more datasets. With development experience in both the end-user application and planetary engine side, CMS is also able to adapt to newer Lunar cartography standards as they develop and become recognized by international geospatial panels. Overcoming Polar Distortions: 3D geospatial applications traditionally suffer from significant distortion of imagery at the poles due to following reasons – 1) distortions in the source imagery 2) Incompatible tessellation algorithm on the poles 3) map projections. In the lunar context, with the focus on the South pole, this is not acceptable. The CMS team is researching ways to address polar distortion of imagery with new tessellation algorithms and by reprojecting the data using projections that are more accurate in polar scenarios. Figure1 shows the potential error introduced by different tessellation methods, represented by the red and green circles for Shoemaker crater. There is ~2 Km difference in the placement of the crater. Line of Sight Analysis and Traverse Planning: We have developed a built-in line of sight analysis (LOS) tool in CMS that analyzes the terrain profile and obstructions and provides the visibility of a given terrain for a remote observer. Figure 2 shows the viewshed analysis on the PSR in Nobile region. The PSR was created with help of HORUS generated images. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. This analysis was ex-tended further to set different heights for various observers and then perform the viewshed analysis. Combining the different visibility profiles can help designing improved traverses within the crater.

Geospatial Mapping↗

Innovative Features of NASA's Celestial Mapping System to Support Exploration in the Lunar South Pole

Introduction: NASA's Celestial Mapping System (CMS) is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include 1) Equipment planning and optimized placement on Lunar surface 2) Line of sight (visibility ) analysis 3) Powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) Visualization of de-rived mapping products (e.g. resource maps), and 5) Data engine for hosting new observations that are not available in other contemporary lunar data tools. CMS is built on the foundation of powerful NASA WorldWind globe engines. In near future, users will be able to simultaneously deploy CMS onto multiple hardware configurations and platforms such as Windows, Linux, iOS and Android. The users will also have the flexibility to update to the latest imagery and terrain datasets as they are being acquired (in real time) before and/or during the exploration mission. CMS is also capable of consumption and analysis of data from locally hosted and external sources. It supports Open Geospatial Consorti-um (OGC) data and file standards, with current integrations of datasets from the Astrogeology Science Center of USGS which include global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya) with the capability of integrating more datasets. With development experience in both the end-user application and planetary engine side, CMS is also able to adapt to newer Lunar cartography standards as they develop and become recognized by international geospatial panels. Overcoming Polar Distortions: 3D geospatial applications traditionally suffer from significant distortion of imagery at the poles due to following reasons – 1) distortions in the source imagery 2) Incompatible tessellation algorithm on the poles 3) map projections. In the lunar context, with the focus on the South pole, this is not acceptable. The CMS team is researching ways to address polar distortion of imagery with new tessellation algorithms and by reprojecting the data using projections that are more accurate in polar scenarios. Figure1 shows the potential error introduced by different tessellation methods, represented by the red and green circles for Shoemaker crater. There is ~2 Km difference in the placement of the crater. Line of Sight Analysis and Traverse Planning: We have developed a built-in line of sight analysis (LOS) tool in CMS that analyzes the terrain profile and obstructions and provides the visibility of a given terrain for a remote observer. Figure 2 shows the viewshed analysis on the PSR in Nobile region. The PSR was created with help of HORUS generated images. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. This analysis was ex-tended further to set different heights for various observers and then perform the viewshed analysis. Combining the different visibility profiles can help designing improved traverses within the crater.

Geospatial Mapping↗

A high-performance implementation of atomistic spin dynamics simulations on x86 CPUs

Atomistic spin dynamics simulations provide valuable information about the energy spectrum of magnetic materials in different phases, allowing one to identify instabilities and the nature of their excitations. However, the time cost of evaluating the dynamical correlation function S(q,t) increases quadratically as the number of spins N, leading to significant computational effort, making the simulation of large spin systems very challenging. In this work, here, we propose to use a highly optimized general matrix multiply (GEMM) subroutine to calculate the dynamical spin-spin correlation function that can achieve near-optimal hardware utilization. Furthermore, we fuse the element-wise operations in the calculation of S(q,t) into the in-house GEMM kernel, which results in further performance improvements of 44\% - 71\% on several relatively large lattice sizes when compared to the implementation that uses the GEMM subroutine in OpenBLAS, which is the state-of-the-art open source library for Basic Linear Algebra Subroutine (BLAS).

97 MATHEMATICS AND COMPUTING↗

Face Recognition Oak Ridge (FaRO): A Framework for Distributed and Scalable Biometrics Applications

The facial biometrics community has seen a recent abundance of high-accuracy facial analytic models become freely available. Although these models' capabilities in facial detection, landmark detection, attribute analysis, and recognition are ever-increasing, they aren't always straightforward to deploy in a real-world environment. In reality, the use of the field's ever growing collection of models is becoming exceedingly difficult as library dependencies update and deprecate. Researchers often encounter headaches when attempting to utilize multiple models requiring different or conflicting software packages. Face Recognition Oak Ridge (FaRO) is an open-source project designed to provide a highly modular, flexible framework for unifying facial analytic models through a compartmentalized plug-and-play paradigm built on top of the gRPC (Google Remote Procedure Call) protocol. FaRO's server-client architecture and flexible portability allows easy construction of modularized and heterogeneous face analysis pipelines, distributed over many machines with differing hardware and software resources. This paper outlines FaRO's architecture and current capabilities, along with some experiments in model testing and distributed scaling through FaRO.

Bolme, David↗

Entity—Hardware-agnostic Particle-in-cell Code for Plasma Astrophysics. II. General Relativistic Module

Black hole (BH) environments often host plasmas that are fully collisionless or contain intrinsically collisionless regions, including relativistic jets and coronae, where particle energization is ubiquitous. Capturing the physics of these systems requires numerical methods capable of modeling relativistic, magnetized, collisionless plasmas in strong gravitational fields. In this work, we introduce the general relativistic module for Entity—the first open-source, coordinate-agnostic, performance-portable, particle-in-cell code. The code enables fast axisymmetric simulations of collisionless plasmas around BHs on any modern high-performance computing architecture (both GPUs and CPUs).

Galishnikova, Alisa [Flatiron Institute, New York,↗

Scintillation-Hardened GPS Receiver

CommLargo, Inc., has developed a scintillation-hardened Global Positioning System (GPS) receiver that improves reliability for low-orbit missions and complies with NASA's Space Telecommunications Radio System (STRS) architecture standards. A software-defined radio (SDR) implementation allows a single hardware element to function as either a conventional radio or as a GPS receiver, providing backup and redundancy for platforms such as the International Space Station (ISS) and high-value remote sensing platforms. The innovation's flexible SDR implementation reduces cost, weight, and power requirements. Scintillation hardening improves mission reliability and variability. In Phase I, CommLargo refactored an open-source GPS software package with Kalman filter-based tracking loops to improve performance during scintillation and also demonstrated improved navigation during a geomagnetic storm. In Phase II, the company generated a new field-programmable gate array (FPGA)-based GPS waveform to demonstrate on NASA's Space Communication and Navigation (SCaN) test bed.

Stephens, Donald R.↗