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Impedance‐matching model‐in‐the‐loop simulation

Abstract Impedance matching is a novel approach to executing model‐in‐the‐loop (MIL) simulations. The concept, key features, and sample applications of this approach have been described in a series of publications. This paper advances theory and implementation for impedance‐matching MIL by: (1) developing a feedback linearization technique for implementing MIL for nonlinear virtual systems, (2) systematically characterizing MIL performance‐stability tradeoffs using three design‐oriented criteria—performance: defined as closeness of the controlled‐actuator impedance to the virtual‐boundary impedance;control effort: low controller response at high frequencies to reduce sensitivity to measurement noise and uncertainties in the actuator model; andstability: pursued using passivity of the controlled actuator system, and (3) assessing, through experimentation, the robustness of two ways to estimate feedback reaction force from the test article. These fundamental advancements to MIL are described using a one‐dimensional configuration consisting of a fluid‐filled cylindrical vessel as the physical test article and a uniaxial hydraulic shake table controlled to imitate different seismic isolation systems at the base of the vessel.

Engineering↗

Advanced simulation capability for environmental management, integrated tool-sets and simulator to enhance public communication - 15186

The U.S. Department of Energy (US DOE) Office of Environmental Management (EM), Office of Soil and Groundwater Remediation, is supporting multi-laboratory development of the Advanced Simulation Capability for Environmental Management (ASCEM). ASCEM is an open source and modular computing framework that incorporates new advances and tools for predicting contaminant fate and transport in natural and engineered systems. ASCEM facilitates transparent, efficient and integrated approaches to modeling and site characterization, and provides robust and standardized assessments of performance and risk for EM cleanup and closure activities. Site subsurface simulation modeling and performance assessments are complex and involve sensitivity evaluations and uncertainty quantification to better understand the risks at a site. The ASCEM tool-set was designed in close collaboration with the sites and other potential end-users (both the public and regulators) to allow better communication and understanding of these complex modeling efforts. ASCEM's integrated tool-sets provide a user interface and tools for managing work-flows, including conceptual model development, management of data and metadata for model input, sensitivity analysis, model calibration and uncertainty analysis, model execution on diverse computational platforms, and processing of model output, including visualization. The hierarchical and modular design of ASCEM HPC simulator Amanzi easily lends itself to translating this conceptual model of a site into a numerical model that can easily be spatially and temporally discretized to run on the HPC simulator. Together this integrated work-flow allows for a seamless and integrated analysis tracking all provenance information and modeling uncertainties. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Final Scientific Report: A Scalable Development Environment for Peta-Scale Computing

This document is the final scientific report of the project DE-SC000120 (A scalable Development Environment for Peta-Scale Computing). The objective of this project is the extension of the Parallel Tools Platform (PTP) for applying it to peta-scale systems. PTP is an integrated development environment for parallel applications. It comprises code analysis, performance tuning, parallel debugging and system monitoring. The contribution of the Juelich Supercomputing Centre (JSC) aims to provide a scalable solution for system monitoring of supercomputers. This includes the development of a new communication protocol for exchanging status data between the target remote system and the client running PTP. The communication has to work for high latency. PTP needs to be implemented robustly and should hide the complexity of the supercomputer's architecture in order to provide a transparent access to various remote systems via a uniform user interface. This simplifies the porting of applications to different systems, because PTP functions as abstraction layer between parallel application developer and compute resources. The common requirement for all PTP components is that they have to interact with the remote supercomputer. E.g. applications are built remotely and performance tools are attached to job submissions and their output data resides on the remote system. Status data has to be collected by evaluating outputs of the remote job scheduler and the parallel debugger needs to control an application executed on the supercomputer. The challenge is to provide this functionality for peta-scale systems in real-time. The client server architecture of the established monitoring application LLview, developed by the JSC, can be applied to PTP's system monitoring. LLview provides a well-arranged overview of the supercomputer's current status. A set of statistics, a list of running and queued jobs as well as a node display mapping running jobs to their compute resources form the user display of LLview. These monitoring features have to be integrated into the development environment. Besides showing the current status PTP's monitoring also needs to allow for submitting and canceling user jobs. Monitoring peta-scale systems especially deals with presenting the large amount of status data in a useful manner. Users require to select arbitrary levels of detail. The monitoring views have to provide a quick overview of the system state, but also need to allow for zooming into specific parts of the system, into which the user is interested in. At present, the major batch systems running on supercomputers are PBS, TORQUE, ALPS and LoadLeveler, which have to be supported by both the monitoring and the job controlling component. Finally, PTP needs to be designed as generic as possible, so that it can be extended for future batch systems.

97 MATHEMATICS AND COMPUTING↗

Recovery Act - An Interdisciplinary Program for Education and Outreach in Transportation Electrification

1) How the project adds to the education of engineering students in the area of vehicle electrification: This project created and implemented a significant interdisciplinary curriculum in HEV engineering that includes courses focused on the major components (engines, battery cells, e-machines, and power electronics). The new curriculum, rather uniquely, features two new classes and two new labs that emphasize a vehicle level integration of a hybrid electric powertrain that parallels the vehicle development process used by the OEMs - commercial grade software is used to design a hybrid electric vehicle, hardware-in-the-loop testing is performed on each component until the entire powertrain is optimized, the calibration is flashed to a vehicle, ride-and-drives are executed including on board data acquisition. In addition, nine existing courses were modified by adding HEV material to the courses. 2) The educational effectiveness and economic feasibility of the new curriculum: The new courses are offered at both the undergraduate and graduate levels. They are listed across the college in mechanical, chemical, electrical, and materials science and engineering. They are offered both on campus and to distance learning students. Students across the college of engineering and at all degree levels are integrating these courses into their degree programs. Over the three year project the course enrollments on-campus has totaled 1,249. The distance learning enrollments has totaled 315. With such robust enrollments we absolutely expect that these courses will be in the curriculum for the long run. 3) How the project is otherwise of benefit to the public: One outcome of the project is the construction of the Michigan Tech Mobile Lab. Two complete HEV dynamometer test cells, and four work stations are installed in the 16.2 meter Mobile Laboratory and hauled by a class 8 truck. The Mobile Lab is used to teach the university courses. It is also used to deliver short courses to industry, K-12 outreach, and public education. In 2012 the Mobile Lab participated in 22 outreach events, locally, throughout Michigan, and including events in Washington DC, Illinois, and Wisconsin. The Mobile Lab is a hit wherever it goes. In 2013 we will partner with the US Army TARDEC and be featured in their Green Warrior Convoy, a ten city tour starting in Detroit and finishing in Washington DC.

33 ADVANCED PROPULSION SYSTEMS↗

NASA's Efforts to Commercialize Communications Services for Mission in Near-Earth Space

The National Aeronautics and Space Administration (NASA) Space Communications and Navigation (SCaN)Program enables high speed, robust, secure and cost-effective space communications and navigation services to current and future science and exploration missions. Consistent with National Space Policy, NASA is pursuing the use of demonstrated commercial services for all its future near-Earth requirements through a flexible, multi-provider approach that minimizes risks to the user missions and ensures costs to user missions are reasonable. Progress toward this goal is advancing in multiple key areas including direct to Earth (DTE), space-based relay, technology investments, required spectrum regulatory changes and mission engagement and infusion. The transition to commercial DTE services is already underway, with a target for transition by 2024. The primary functions to execute SCaN’s DTE strategy include increasing commercial service allocations by leveraging current commercial network providers and enabling seamless onboarding of additional providers into the network. Furthermore, moving away from government DTE services will allow operational costs to be optimized. A more gradual approach is planned for the transition to commercial space-based relay services to allow for demonstration and operationalization of commercial services for future users by 2030. In June of 2022, six American SATCOM vendors were awarded a combined $278.5 million through Funded Space Act Agreements (FSAAs) for the first cycle of demonstration and validation activities. The end-to-end service capabilities being targeted are based on existing NASA mission operational needs. Accordingly, each company has proposed a technical approach to lower costs, increase flexibility, and improve performance for a broad range of missions. Successful user mission transition to commercial services, both DTE and space-based relay, are dependent on the technologies and capabilities that address gaps in commercial capability. NASA is investing in technology development and pursuing a new strategic approach to the creation or adoption of space communications standards to move the agency toward a commercial paradigm. Wideband and multi-lingual user terminals are being developed to bridge differences in industry services. Building on ground demonstrations completed in 2021, the Johns Hopkins Applied Physics Lab (APL) will be flight testing a multi-lingual wideband terminal (payload) and demonstrating connectivity to both government and commercial relay services. NASA holds a leadership role in multiple civil space standards bodies and international coordination groups to ensure that standards supporting interoperability are developed with defined functions, interfaces, and performance. However, to successfully meet commercialization objectives, NASA seeks to collaborate with industry, and as applicable adopt or adapt to commercially defined standards. As such, NASA joined the 3rd Generation Partnership Project (3GPP) as an official member in 2021 to advocate for the inclusion of space missions as a unique user segment in future 5G non-terrestrial networks, and to better understand the scope of 3GPP releases and implications for space users. Further, engagement in Spectrum regulatory bodies is being undertaken to augment existing space-Earth and inter-satellite frequency allocations available for both government and commercial space systems. This paper addresses the recent progress toward NASA’s commercial space communications transition objectives and how key challenges are being navigated.

Gregory W Heckler↗

Recommendations on Evidence and Process for Certification of Learning-enabled Components in Aerospace Systems

This report primarily identifies a collection of relevant and necessary evidence for assurance of machine learnt components (MLCs)—also known as learning-enabled components—integrated into aircraft systems, and gives preliminary suggestions on the elements of a certification process that invoke the identified evidence. The main focus is on feedforward neural networks that are static and trained offline through supervised learning. A brief background on the generic elements of the lifecycle of an MLC is given to contextualize the assurance considerations and, consequently, the evidence that is relevant and necessary to support certification. At the level of an MLC, those considerations relate to: (i) the consistency and correctness of MLC contributions to system functions in the context of a validated functional intent; and (ii) the absence of MLC contributions to aircraft-level failure conditions. At an ML model level, confidence in model and data properties contribute to assurance of the containing MLC, in particular: (a) generalizability and robustness of models, in the presence of inputs not previously seen during training, disturbances to inputs, and unexpected inputs; and (b) valid data, i.e., data that are at least representative, relevant, complete, and accurate. Evidence for the above span the elements of the ML lifecycle, and includes, at a minimum, lifecycle artifacts that pertain to: (1) properties of requirements capturing functional intent, safety constraints, and aspects of the intended use and operating environment; (2) model performance, model complexity and design, and algorithm choice; (3) achievement of required performance at the levels of a trained model during model development, a trained model after model development is complete, and a trained model that is transformed into an executable equivalent; (4) model implementation aspects necessary for transforming a trained model into the executable equivalent; (5) integration of the executable trained model into the containing MLC, and eventually the larger system; and, (6) lastly, the verification and validation (V&V) of each of the above. Such V&V lifecycle artifacts themselves include: aspects of coverage, e.g., of various levels of requirements by the input space of the model and the data; traceability (where applicable); application of formal methods for property specification, analysis, and checking. Examples of evidence generation methods and tools further ground the discussion on what constitutes evidence, and the contribution to assurance during certification. The identified assurance considerations and supporting evidence is not a comprehensive set. Additionally, neither what should be considered as sufficient evidence relative to the assigned criticality of an MLC, nor how criticality ought to be determined and adjusted, have been considered in this report. However, suggestions are made for potential activities of the ML lifecycle that are aimed at providing confidence that an MLC can be relied upon when integrated into its containing (aircraft) system. Those activities are proposed as candidate elements of a certification process for MLCs. The main purpose of this report to inform regulatory guidance and consensus standards that may be used to meet the safety intent of the applicable regulations.

Aviation safety↗

Usability Evaluation of Fleet Management Interface for High Density Vertiplex Environments

To meet the rising demand for an Advanced Air Mobility (i.e. urban and rural unmanned aircraft systems) ecosystem, NASA Aeronautics Research Mission Directorate (ARMD) is hosting a series of simulations and flight tests under the High Density Vertiplex sub-project (HDV). HDV aims to develop an integrated automation architecture to support terminal area flight operations. The HDV simulations and flight tests address safety, integration, and operational challenges, while integrated systems and software demonstrate design readiness, robustness, and interoperability. During the initial HDV simulation in 2021, a prototype traffic management tool developed by NASA called Fleet Management Interface (FMI) was tested. FMI was designed to introduce an advanced level of human-automation interaction to aid both Ground Control Station Operators (GCSOs) and Fleet Managers (FMs) in remotely managing flights under their ownership. In a human-in-the-loop simulation, a usability study was conducted with FMI to identify optimal approaches for displaying information for human operators using subjective measures of usability, workload, situation awareness, risk, and trust, along with qualitative feedback. This study consisted of task analysis in which GCSO and FM subjects used an Urban Air Mobility (UAM) environment to develop and execute a plan for two different traffic scenarios of remotely controlled vehicles. In each scenario, a controlled vehicle completed a takeoff, active flight, and landing sequence while automated traffic flew in the background at a rate of 20 operations per hour. In the first scenario, the controlled vehicle flew a nominal route with takeoff and landing at the same vertiport. In the second scenario, the controlled vehicle started on the nominal route, then diverted to an unplanned location mid-flight. Results showed that self-reported performance, usability, trust, and situation awareness ratings of FMI were moderately to strongly high. There were small differences between scenarios, with Scenario 2 being perceived as more unstable, complex, variable, risky, and potentially harmful than Scenario 1. Furthermore, participants described improvements that could be made to create a better user experience. For example, users would like greater configurability of the interface based on their personal information requirements, and they would like the opportunity to review routes before assigning them. The results from this study will inform future development of the FMI with the end goal of creating a reference automation tool for airspace management procedures in AAM. The FMI could be introduced as a potential way to reduce dependency on traditional air navigation services through increased automation in high density vertiplex environments.

vertiplex↗

ECP libraries and tools: An overview

The Exascale Computing Project (ECP) Software Technology and Co-Design teams addressed the growing complexities in high-performance computing (HPC) by developing scalable software libraries and tools that leverage exascale system capabilities. As we enter the exascale era, the need for reusable, optimized software solutions that can handle the unique challenges posed by these systems becomes increasingly important. The primary challenges the ECP teams faced were to create software libraries and tools that are performant on exascale architectures and portable and usable across diverse hardware platforms. Efforts addressed issues related to concurrent execution, memory management, and the integration of heterogeneous computing resources, such as GPUs from multiple vendors. The ECP’s strategy involved a structured development process encompassing the creation, optimization, and deployment of software in collaboration with industry, academia, and national laboratories. The project was organized into several technical areas: co-design of domain-specific suites with target applications, programming models and runtimes, development tools, mathematical libraries, data and visualization tools, and software ecosystem and delivery mechanisms. ECP has successfully developed a large portfolio of software libraries and tools that demonstrate significant improvements in performance and scalability on exascale systems. These products have been integrated into the Department of Energy’s computing facilities, supporting various scientific applications and ensuring robust performance across different hardware setups. ECP advancements in software development for exascale computing highlight the importance of a collaborative and adaptive approach to handling next-generation HPC systems complexities. The lessons learned emphasize the need for continuous engagement with end-users and vendors, and the importance of maintaining a balance between innovation and practical implementation. Future efforts will focus on ensuring scalability, keeping pace with rapid hardware advancements, and further enhancing the interoperability and usability of the software ecosystem. In conclusion, subsequent articles in this special issue provide in-depth discussions and case studies into specific library and tool efforts.

97 MATHEMATICS AND COMPUTING↗

Materials Design and Discovery: Catalysis and Energy Storage (Mira Early Science Program Final Technical Report): ALCF-2 Early Science Program Technical Report

The investigation and design of new classes of materials for energy and catalysis requires a multi-facetted approach to simulation. Multiple methods are needed to study materials on the length scale 0.1 nm - 10 nm. For simulations where the atomic (and electronic) degrees of freedom are relevant, the methods of choice in the surface science, condensed matter physics, and material science communities are classical molecular dynamics (CMD), Density Functional Theory (DFT), and quantum Monte Carlo (QMC). The original scope for this Early Science Program (ESP) project was to perform fast-accurate DFT calculations on materials for energy and catalysis using the GPAW code on Blue Gene/Q. The types of calculations included significantly reduced time-to-solution on systems sizes accessible on Blue Gene/P (~10, 0000 valence electrons), but also systems which were were at least a factor of two larger (~20, 000 valence electrons). GPAW is a real-space DFT code using the projector augmented wave (PAW) method. DFT calculations on Blue Gene/P were executed on over >100, 000 cores using GPAW; thus it was consider a success on Mira’s predecessor system, Intrepid. One of the co-PIs (NAR), determined that the work necessary to allow the GPAW code for these aforementioned types of calculations could not be accomplish within the time frame of the ESP. This was not simply due to human time required to implement OpenMP parallelism, but also from intrinsic algorithmic limitations in supporting libraries, most notably ScaLAPACK. Additionally, the return-on-investment on $\mathcal{O}(N^3)$ DFT code has become some what tenable at best. NAR argues that what is really needed in preparation for exascale computing and to enable high-fidelity materials research is robust reduced scaling, $\mathcal{O}$(N) or $\mathcal{O}$(N)log(N), DFT approaches. Thus, in agreement with the other co-PIs, the decision was made to purse QMC as a complimentary method on Mira since it would be valuable for the scientific community and could easily leverage the massive parallelism that would be provided by the Blue Gene/Q. We note that the two other atomic-scale methods mentioned here, CMD and DFT, are being pursued by other ESP projects on Mira. The remainder of this report will focus on our progress on QMC.

Benali, Anouar↗

Smart Proxy Modeling of SACROC CO2-EOR

Large CO2-enhanced oil recovery (EOR) projects usually contain an abundance of geological and good performance data. While this volume of data leads to robust models, it often results in difficult to manage, slow-running numerical flow models. To dramatically reduce the numerical run-times associated with the traditional simulation techniques, this work investigated the feasibility of using artificial intelligence and machine learning technologies to develop a smart proxy model of the Scurry Area Canyon Reef Operators Committee (SACROC) oilfield, located in the Permian Basin, TX, USA. Smart proxy models can be used to facilitate injection-production optimization for CO2-EOR projects. The use of a coupled grid-based, and well-based surrogate reservoir model (SRM) (also known as smart proxy modeling) was investigated as the base of the optimization. A fit-for-purpose coupled SRM, which executes in seconds, was built based on high-resolution numerical reservoir simulation models of the northern platform of the SACROC oilfield. This study is unique as it is the first application of coupled SRM at a large oilfield. The developed SRM was able to identify the dynamic reservoir properties (pressure, saturations, and component mole-fraction) at every grid-block, along with the production characteristics (pressure and rate) at each well. Recent attempts to use machine learning and pattern recognition to build proxy models have been simplistic, with limited predictive capabilities. The geological model used in this study is comprised of more than nine million grid blocks. The high correlation between the actual component and SRM, which can be visualized by mapping the properties, along with the fast footprint of the developed model demonstrate the successful application of this methodology.

Vida, Gholami↗

BioSentinel: Leading the Way for Deep Space CubeSat Missions

Flagship science missions are not alone in Deep Space thanks to BioSentinel, a 6U spacecraft launched on Artemis-1. BioSentinel is one of the longest operating CubeSats beyond cislunar space. The subsystems and COTS components of the BioSentinel bus are a template for future deep space missions, and the lessons learned from over a year of operations will enable improved performance for the next missions. BioSentinel achieved its unprecedented performance for an SLS secondary payload due to preparation, planning, and a robust design. Pre-launch antenna and interface testing with both DSN and ESA confirmed command and data pathways and allowed for operational flexibility in the critical early hours post-deployment. Mission Operations simulations prior to launch identified potential risks and primed operators to respond in flight, preparing the team to react quickly to successfully detumble the spacecraft and enter a power-positive state. The spacecraft would not have survived without the inclusion of the trailblazing 3D-printed composite cold gas propulsion system. The non-standard tank geometry enabled efficient use of the limited space available in the CubeSat, as well as the capability to detumble the spacecraft and manage momentum, while providing sufficient margin to execute potential delta-V maneuvers. The Iris radio has operated for over 18 months with no significant issues. Initial Iris performance estimates have been accurate throughout the mission. BioSentinel continues to collect data on thermal conditions and to validate our performance models with real-world knowledge. We have received exemplary support from our DSN partners. Following the conclusion of the primary science mission, the Linear Energy Transfer (LET) Spectrometer continued to collect solar and galactic radiation data from its location in heliocentric orbit. The free space dataset offered by the BioSentinel LET is a valuable source of data for model validation and future mission planning. As the spacecraft travels farther from Earth it is poised to provide longitudinally distributed measurements of solar particle events during solar maximum. The lessons learned from BioSentinel suggest key areas to enhance performance. The ability to upload modified flight software can increase the stability of memory management. Additional heaters in the propulsion system design have already proven successful on the Starling mission. Streamlining mission operations can reduce costs, increase data return, and better utilize DSN time. Enhancements such as these will facilitate reliable, long-duration deep space exploration using the proven BioSentinel 6U CubeSat bus.

BioSentinel↗

Usability Evaluation of Fleet Management Interface for High Density Vertiplex Environments

To meet the rising demand for an Advanced Air Mobility (AAM) (i.e. urban and rural unmanned aircraft systems) ecosystem, the NASA Aeronautics Research Mission Directorate (ARMD) is hosting a series of simulations and flight tests under the High Density Vertiplex sub-project (HDV) to prototype and study the effectiveness AAM capabilities under various operational contexts. HDV aims to develop an integrated automation architecture to support terminal area flight operations. The HDV simulations and flight tests address safety, integration, and operational challenges, while integrated systems and software demonstrate design readiness, robustness, and interoperability. During the initial HDV simulation in 2021, a prototype traffic management tool developed by NASA called the Fleet Management Interface (FMI) was tested. FMI was designed to introduce an advanced level of human-automation interaction to aid both Ground Control Station Operators (GCSOs) and Fleet Managers (FMs) in remotely managing flights under their ownership. In a human-in-the-loop simulation, a usability study was conducted with the FMI to identify optimal approaches for displaying information to human operators using subjective measures of usability, workload, situation awareness, risk, and trust, along with qualitative feedback. This study consisted of task analysis in which GCSO and FM subjects used an Urban Air Mobility (UAM) environment to develop and execute a plan for two different traffic scenarios of remotely controlled vehicles. In each scenario, a remotely controlled vehicle completed a takeoff, active flight, and landing sequence while simulated traffic flew in the background at a rate of 20 operations per hour. In the first scenario, the controlled vehicle flew a nominal route with takeoff and landing at the same vertiport. In the second scenario, the controlled vehicle started on the nominal route, then diverted to an unplanned location mid-flight. Results showed that self- reported performance, usability, trust, and situation awareness ratings of FMI were moderately to strongly high. There were small differences between scenarios, with Scenario 2 being perceived as more unstable, complex, variable, risky, and potentially harmful than Scenario 1. Furthermore, participants described improvements that could be made to create a better user experience. For example, users suggested customizable interfaces to accommodate information display preferences, and the ability to review routes before assigning them. The results from this study will inform future development of the FMI with the end goal of creating a reference automation tool for airspace management procedures in AAM. The FMI could serve to reduce dependency on traditional air navigation services through increased automation in high density vertiplex environments.

Fleet manager↗

Spacesuit Portable Life Support System Breadboard (PLSS 1.0) Development and Test Results

A multi-year effort has been carried out at NASA-JSC to develop an advanced Extravehicular Activity (EVA) PLSS design intended to further the current state of the art by increasing operational flexibility, reducing consumables, and increasing robustness. Previous efforts have focused on modeling and analyzing the advanced PLSS architecture, as well as developing key enabling technologies. Like the current International Space Station (ISS) Extravehicular Mobility Unit (EMU) PLSS, the advanced PLSS comprises of three subsystems required to sustain the crew during EVA including the Thermal, Ventilation, and Oxygen Subsystems. This multi-year effort has culminated in the construction and operation of PLSS 1.0, a test rig that simulates full functionality of the advanced PLSS design. PLSS 1.0 integrates commercial off the shelf hardware with prototype technology development components, including the primary and secondary oxygen regulators, ventilation loop fan, Rapid Cycle Amine (RCA) swingbed, and Spacesuit Water Membrane Evaporator (SWME). Testing accumulated 239 hours over 45 days, while executing 172 test points. Specific PLSS 1.0 test objectives assessed during this testing include: confirming key individual components perform in a system level test as they have performed during component level testing; identifying unexpected system-level interactions; operating PLSS 1.0 in nominal steady-state EVA modes to baseline subsystem performance with respect to metabolic rate, ventilation loop pressure and flow rate, and environmental conditions; simulating nominal transient EVA operational scenarios; simulating contingency EVA operational scenarios; and further evaluating individual technology development components. Successful testing of the PLSS 1.0 provided a large database of test results that characterize system level and component performance. With the exception of several minor anomalies, the PLSS 1.0 test rig performed as expected; furthermore, many system responses trended in accordance with pre-test predictions.

Vogel, Matt R.↗

An unmet clinical need: The history of thrombus imaging

Robust thrombus imaging is an unresolved clinical unmet need dating back to the mid 1970s. While early molecular imaging approaches began with nuclear SPECT imaging, contrast agents for virtually all biomedical imaging modalities have been demonstrated in vivo with unique strengths and common weaknesses. Two primary molecular imaging targets have been pursued for thrombus imaging: platelets and fibrin. Some common issues noted over 40 years ago persist today. Acute thrombus is readily imaged with all probes and modalities, but aged thrombus remains a challenge. Similarly, anti-coagulation continues to interfere with and often negate thrombus imaging efficacy, but heparin is clinically required in patients suspected of pulmonary embolism, deep venous thrombosis or coronary ruptured plaque prior to confirmatory diagnostic studies have been executed and interpreted. These fundamental issues can be overcome, but an innovative departure from the prior approaches will be needed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Resiliency in numerical algorithm design for extreme scale simulations

Here this work is based on the seminar titled ‘Resiliency in Numerical Algorithm Design for Extreme Scale Simulations’ held March 1–6, 2020, at Schloss Dagstuhl, that was attended by all the authors. Advanced supercomputing is characterized by very high computation speeds at the cost of involving an enormous amount of resources and costs. A typical large-scale computation running for 48 h on a system consuming 20 MW, as predicted for exascale systems, would consume a million kWh, corresponding to about 100k Euro in energy cost for executing 10 23 floating-point operations. It is clearly unacceptable to lose the whole computation if any of the several million parallel processes fails during the execution. Moreover, if a single operation suffers from a bit-flip error, should the whole computation be declared invalid? What about the notion of reproducibility itself: should this core paradigm of science be revised and refined for results that are obtained by large-scale simulation? Naive versions of conventional resilience techniques will not scale to the exascale regime: with a main memory footprint of tens of Petabytes, synchronously writing checkpoint data all the way to background storage at frequent intervals will create intolerable overheads in runtime and energy consumption. Forecasts show that the mean time between failures could be lower than the time to recover from such a checkpoint, so that large calculations at scale might not make any progress if robust alternatives are not investigated. More advanced resilience techniques must be devised. The key may lie in exploiting both advanced system features as well as specific application knowledge. Research will face two essential questions: (1) what are the reliability requirements for a particular computation and (2) how do we best design the algorithms and software to meet these requirements? While the analysis of use cases can help understand the particular reliability requirements, the construction of remedies is currently wide open. One avenue would be to refine and improve on system- or application-level checkpointing and rollback strategies in the case an error is detected. Developers might use fault notification interfaces and flexible runtime systems to respond to node failures in an application-dependent fashion. Novel numerical algorithms or more stochastic computational approaches may be required to meet accuracy requirements in the face of undetectable soft errors. These ideas constituted an essential topic of the seminar. The goal of this Dagstuhl Seminar was to bring together a diverse group of scientists with expertise in exascale computing to discuss novel ways to make applications resilient against detected and undetected faults. In particular, participants explored the role that algorithms and applications play in the holistic approach needed to tackle this challenge. This article gathers a broad range of perspectives on the role of algorithms, applications and systems in achieving resilience for extreme scale simulations. The ultimate goal is to spark novel ideas and encourage the development of concrete solutions for achieving such resilience holistically.

79 ASTRONOMY AND ASTROPHYSICS↗

The GABLE Report: Garbled Autonomous Bots Leveraging Ethereum

Simple but mission-critical internet-based applications that require extremely high reliability and availability could potentially benefit from running on robust public programmable blockchain platforms such as Ethereum. Unfortunately, program code running on such blockchains is ordinarily publicly viewable, rendering these platforms unsuitable for applications requiring strict privacy of application code, data, and results. However, might it be possible to encode an application's business logic and data for these platforms in such a way that it becomes impossible for unauthorized parties to infer any meaningful information whatsoever about the semantics of the data, and the operations being performed on that data? In this report, we describe GABLE (Garbled Autonomous Bots Leveraging Ethereum), a system concept developed at Sandia that achieves this security goal in a limited, but still useful range of circumstances. GABLE, uses simple but effective algorithms to permit secure private execution of garbled state machines (and more efficient garbled circuits) on public computing resources. We give an example working implementation for garbled state machines, written using the Python and Solidity programming languages, and outline how our methods can be extended to support a more powerful garbled universal circuit model of computation. The capability embodied by the GABLE, system has significant potential applications, a few of which we discuss in this report.

97 MATHEMATICS AND COMPUTING↗

A block-corrected subdomain solution procedure for recirculating flow calculations

This paper describes a robust and efficient subdomain solution procedure for two-dimensional recirculating flows. The solution domain is divided into a number of overlapping subdomains, and a direct fully coupled solution is obtained for each subdomain using a sparse matrix form of LU decomposition. An effective parabolic block correction procedure, which calculates global corrections to the tentative solution by a marching technique similar to that used for boundary layer flows, is used to accelerate the convergence of the basic procedure. The use of effective block correction is found to be essential for the success of the subdomain approach on strongly recirculating flows. In a number of laminar two-dimensional flows, the new block-corrected method performed extremely well, rivaling the best direct methods in execution time, while requiring substantially less computer storage. The new method proved to be from two to ten times faster than conventional iterative methods, while requiring only a moderate increase in storage.

Braaten, M. E.↗

Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics: A DOE-NIH Joint Workshop Executive Summary

The DOE-NIH Joint Workshop on Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics, held on September 27, 2024, brought together experts from government, academia, and industry to address critical challenges in radionuclide production and clinical translation. Here, the workshop emphasized interdisciplinary collaboration, particularly between the Department of Energy (DOE) and the National Institutes of Health (NIH), to strengthen the domestic isotope supply, streamline regulatory pathways, and further integrate computational tools into radiopharmaceutical therapy (RPT). Key discussions explored the role of AI-driven modeling, machine learning, and digital twin technologies in optimizing dosimetry, dynamically personalizing treatments, and reducing time to clinical adoption. Advances in predictive computational modeling were highlighted as essential for improving radionuclide yield, purity, and synthesis efficiency. Regulatory considerations and equitable access were central themes, with participants advocating for harmonized global standards, adaptive trial designs, and expanded infrastructure for clinical implementation. DOE computational and production infrastructure was emphasized. Future priorities identified include increased investment in radionuclide production infrastructure, expanded workforce development in radiopharmaceutical sciences and computational modeling, and the creation of robust public-private partnerships. The workshop concluded that continued strategic collaboration and sustained resources will be vital for advancing next-generation radiotheranostics, ensuring safe and effective therapies accessible to all patients.

digital twins↗