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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19

Preliminary Enhanced LAW Glass Formulation Algorithm

This report summarizes the Preliminary Enhanced Low-Activity Waste Glass Formulation Algorithm (GFA), its background information, and the calculations it performs. The Preliminary Enhanced Low-Activity Waste GFA is a tool developed in MATLAB to formulate glass for a given waste composition while attempting to maximize waste loading. It is intended for use at the Waste Treatment and Immobilization Plant, where nuclear waste will be vitrified into glass. The formulated glass is required to satisfy several processing and product quality constraints. In addition, calculations must account for associated uncertainties in constraint prediction and measurement. The GFA adheres to Pacific Northwest National Laboratory nuclear quality assurance procedures and has been validated and verified. In this second revision to the report, two constraints: the lithium and zirconia target constraints were amended to Table 3.1 and programmed into the algorithm. Additionally, three sections were added. Section 3.2.1 includes the Enhanced LAW Correlation Rules, an addition to the glass optimality criteria. Section 4.0 discusses a stepped process approach taken to ensure the algorithm can adequately react to differences between its recommended output and the actual measurements and transfers made during plant operation, and calculation of specific radionuclide concentrations. Section 5.2 describes changes to the user interaction with the algorithm program including the addition of a graphical user interface and compilation of the software.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

On the Efficacy of Source Code Optimizations for Cache-Based Systems

Obtaining high performance without machine-specific tuning is an important goal of scientific application programmers. Since most scientific processing is done on commodity microprocessors with hierarchical memory systems, this goal of "portable performance" can be achieved if a common set of optimization principles is effective for all such systems. It is widely believed, or at least hoped, that portable performance can be realized. The rule of thumb for optimization on hierarchical memory systems is to maximize temporal and spatial locality of memory references by reusing data and minimizing memory access stride. We investigate the effects of a number of optimizations on the performance of three related kernels taken from a computational fluid dynamics application. Timing the kernels on a range of processors, we observe an inconsistent and often counterintuitive impact of the optimizations on performance. In particular, code variations that have a positive impact on one architecture can have a negative impact on another, and variations expected to be unimportant can produce large effects. Moreover, we find that cache miss rates - as reported by a cache simulation tool, and confirmed by hardware counters - only partially explain the results. By contrast, the compiler-generated assembly code provides more insight by revealing the importance of processor-specific instructions and of compiler maturity, both of which strongly, and sometimes unexpectedly, influence performance. We conclude that it is difficult to obtain performance portability on modern cache-based computers, and comment on the implications of this result.

VanderWijngaart, Rob F.↗

IRIS-GNN: Leveraging Graph Neural Networks for Scheduling on Truly Heterogeneous Runtime Systems

The diversity of accelerators in computer systems poses significant challenges for software developers, such as managing vendor-specific compiler toolchains, code fragmentation requiring different kernel implementations, and performance portability issues. To address these, the Intelligent Runtime System (IRIS) was developed. IRIS works across various systems, from smartphones to supercomputers, enabling automatic performance scaling based on available accelerators. It introduces abstract tasks for seamless execution transitions between accelerators while ensuring memory consistency and task dependencies. Although IRIS simplifies system details, optimal dynamic scheduling still requires user input to understand workload structures. To address this, we introduce a new scheduling policy for IRIS, termed IRIS-GNN, which is the first IRIS hybrid policy that operates in conjunction with the dynamic policies. This policy employs a Graph-Neural Network (GNN) to conduct Graph Classification of any task graphs submitted to IRIS. This GNN analyzes the structure and attributes of the task graph, categorizing it as either locality, concurrency, or mixed. This classification subsequently guides the selection of the dynamic policy used by IRIS. We provide a comparison of the performance of IRIS-GNN against the complete spectrum of IRIS’s dynamic policies, assess the overhead introduced by the GNN within this scheduling framework, and ultimately explore its practical application in real-world scenarios.

Johnston, Beau↗

QASMBench: A Low-Level Quantum Benchmark Suite for NISQ Evaluation and Simulation

The rapid development of quantum computing (QC) in the NISQ era urgently demands a low-level benchmark suite and insightful evaluation metrics for characterizing the properties of prototype NISQ devices, the efficiency of QC programming compilers, schedulers and assemblers, and the capability of quantum system simulators in a classical computer. In this work, we fill this gap by proposing a low-level, easy-to-use benchmark suite called QASMBench based on the OpenQASM assembly representation. It consolidates commonly used quantum routines and kernels from a variety of domains including chemistry, simulation, linear algebra, searching, optimization, arithmetic, machine learning, fault tolerance, cryptography, and so on, trading-off between generality and usability. To analyze these kernels in terms of NISQ device execution, in addition to circuit width and depth, we propose four circuit metrics including gate density, retention lifespan, measurement density, and entanglement variance, to extract more insights about the execution efficiency, the susceptibility to NISQ error, and the potential gain from machine-specific optimizations. Applications in QASMBench can be launched and verified on several NISQ platforms, including IBM-Q, Rigetti, IonQ and Quantinuum. For evaluation, we measure the execution fidelity of a subset of QASMBench applications on 12 IBM-Q machines through density matrix state tomography, comprising 25K circuit evaluations. In addition we also compare the fidelity of executions among the IBM-Q machines, the IonQ QPU and the Rigetti Aspen M-1 system.

97 MATHEMATICS AND COMPUTING↗

On the Efficacy of Source Code Optimizations for Cache-Based Systems

Obtaining high performance without machine-specific tuning is an important goal of scientific application programmers. Since most scientific processing is done on commodity microprocessors with hierarchical memory systems, this goal of "portable performance" can be achieved if a common set of optimization principles is effective for all such systems. It is widely believed, or at least hoped, that portable performance can be realized. The rule of thumb for optimization on hierarchical memory systems is to maximize temporal and spatial locality of memory references by reusing data and minimizing memory access stride. We investigate the effects of a number of optimizations on the performance of three related kernels taken from a computational fluid dynamics application. Timing the kernels on a range of processors, we observe an inconsistent and often counterintuitive impact of the optimizations on performance. In particular, code variations that have a positive impact on one architecture can have a negative impact on another, and variations expected to be unimportant can produce large effects. Moreover, we find that cache miss rates-as reported by a cache simulation tool, and confirmed by hardware counters-only partially explain the results. By contrast, the compiler-generated assembly code provides more insight by revealing the importance of processor-specific instructions and of compiler maturity, both of which strongly, and sometimes unexpectedly, influence performance. We conclude that it is difficult to obtain performance portability on modern cache-based computers, and comment on the implications of this result.

VanderWijngaart, Rob F.↗

Union: A Unified HW-SW Co-Design Ecosystem in MLIR for Evaluating Tensor Operationson Spatial Accelerators

To meet the extreme compute demands for deep learning across commercial and scientific applications, dataflow accelerators are becoming increasingly popular. While these“domain-specific” accelerators are not fully programmable like CPUs and GPUs, they retain varying levels of flexibility with respect to data orchestration, i.e., dataflow and tiling optimizations to enhance efficiency. There are several challenges when designing new algorithms and mapping approaches to execute the algorithms for a target problem on new hardware. Previous works have addressed these challenges individually. To address this challenge as a whole, in this work, we present an HW-SW co-design ecosystem for spatial accelerators called Union within the popular MLIR compiler infrastructure. Our framework allows exploring different algorithms and their mappings on several accelerator cost models. Union also includes a plug-and-play library of accelerator cost models and mappers which can easily be extended. The algorithms and accelerator cost models are connected via a novel mapping abstraction that captures the map space of spatial accelerators which can be systematically pruned based on constraints from the hardware, workload, and mapper. We demonstrate the value of Union for the community with several case studies which examine offloading different tensor operations (CONV/GEMM/Tensor Contraction) on diverse accelerator architectures using different mapping schemes.

Jeong, Geonhwa↗

Wireless Channel Characterization in the Airport Surface Environment

Given the anticipated increase in air traffic in the coming years, modernization of the National Airspace System (NAS) is a necessity. Part of this modernization effort will include updating current communication, navigation, and surveillance (CNS) systems to deal with the increased traffic as well as developing advanced CNS technologies for the systems. An example of such technology is the integrated CNS (ICNS) network being developed by the Advanced CNS Architecture and Systems Technology (ACAST) group for use in the airport surface environment. The ICNS network would be used to convey voice/data between users in a secure and reliable manner. The current surface system only supports voice and does so through an obsolete physical infrastructure. The old system is vulnerable to outages and costly to maintain. The proposed ICNS network will include a wireless radio link. To ensure optimal performance, a thorough and accurate characterization of the channel across which the link would operate is necessary. The channel is the path the signal takes from the transmitter to the receiver and is prone to various forms of interference. Channel characterization involves a combination of analysis, simulation, and measurement. My work this summer was divided into four tasks. The first task required compiling and reviewing reference material that dealt with the characterization and modeling of aeronautical channels. The second task involved developing a systematic approach that could be used to group airports into classes, e.g. small airfields, medium airports, large open airports, large cluttered airports, etc. The third task consisted of implementing computer simulations of existing channel models. The fourth task entailed measuring possible interference sources in the airport surface environment via a spectrum analyzer.

Neville, Joshua T.↗

Advances in statistical methods for cancer surveillance research: an age-period-cohort perspective

Background: Analysis of Lexis diagrams (population-based cancer incidence and mortality rates indexed by age group and calendar period) requires specialized statistical methods. However, existing methods have limitations that can now be overcome using new approaches. Methods: We assembled a “toolbox” of novel methods to identify trends and patterns by age group, calendar period, and birth cohort. We evaluated operating characteristics across 152 cancer incidence Lexis diagrams compiled from United States (US) Surveillance, Epidemiology and End Results Program data for 21 leading cancers in men and women in four race and ethnicity groups (the “cancer incidence panel”). Results: Nonparametric singular values adaptive kernel filtration (SIFT) decreased the estimated root mean squared error by 90% across the cancer incidence panel. A novel method for semi-parametric age-period-cohort analysis (SAGE) provided optimally smoothed estimates of age-period-cohort (APC) estimable functions and stabilized estimates of lack-of-fit (LOF). SAGE identified statistically significant birth cohort effects across the entire cancer panel; LOF had little impact. As illustrated for colon cancer, newly developed methods for comparative age-period-cohort analysis can elucidate cancer heterogeneity that would otherwise be difficult or impossible to discern using standard methods. Conclusions: Cancer surveillance researchers can now identify fine-scale temporal signals with unprecedented accuracy and elucidate cancer heterogeneity with unprecedented specificity. Birth cohort effects are ubiquitous modulators of cancer incidence in the US. The novel methods described here can advance cancer surveillance research.

60 APPLIED LIFE SCIENCES↗

A Generative Control Capability for a Model-based Executive

This paper describes Burton, a core element of a new generation of goal-directed model-based autonomous executives. This executive makes extensive use of component-based declarative models to analyze novel situations and generate novel control actions both at the goal and hardware levels. It uses an extremely efficient online propositional inference engine to efficiently determine likely states consistent with current observations and optimal target states that achieve high level goals. It incorporates a flexible generative control sequencing algorithm within the reactive loop to bridge the gap between current and target states. The system is able to detect and avoid damaging and irreversible situations, After every control action it uses its model and sensors to detect anomalous situations and immediately take corrective action. Efficiency is achieved through a series of model compilation and online policy construction methods, and by exploiting general conventions of hardware design that permit a divide and conquer approach to planning. The paper presents a formal characterization of Burton's capability, develops efficient algorithms, and reports on experience with the implementation in the domain of spacecraft autonomy. Burton is being incorporated as one of the key elements of the Remote Agent core autonomy architecture for Deep Space One, the first spacecraft for NASA's New Millenium program.

Williams, Brian C.↗

Towards On-Chip Learning for Low Latency Reasoning with End-to-End Synthesis

The Software Defined Architectures (SODA) Synthesizer is an open-source compiler-based tool able to automatically generate domain-specialized systems targeting Application-Specific Integrated Circuits (ASICs) or Field Programmable Gate Arrays (FPGAs) starting from high-level programming. SODA is composed of a frontend, SODA-OPT, which leverages the multilevel intermediate representation (MLIR) framework to interface with productive programming tools (e.g., machine learning frame-works), identify kernels suitable for acceleration, and perform high-level optimizations, and of a state-of-the-art high-level synthesis backend, Bambu from the PandA framework, to generate custom accelerators. One specific application of the SODA Synthesizer is the generation of accelerators to enable ultra-low latency inference and control on autonomous systems for scientific discovery (e.g., electron microscopes, sensors in particle accelerators, etc.). This paper provides an overview of the flow in the context of the generation of accelerators for edge processing to be integrated in transmission electron microscopy (TEM) devices, focusing on use cases from precision material synthesis. We show the tool in action with an example of design space exploration for inference on reconfigurable devices with a conventional deep neural network model (LeNet). Finally, we discuss the research directions and opportunities enabled by SODA in the area of autonomous control for scientific experimental workflows.

Castellana, Vito G.↗

Towards Automated Generation of Chiplet-Based Systems

The Software Defined Architectures (SODA) Synthesizer is an open-source compiler-based tool able to automatically generate domain-specialized systems targeting Application- Specific Integrated Circuits (ASICs) or Field Programmable Gate Arrays (FPGAs) starting from high-level programming. SODA is composed of a high-level frontend, SODA-OPT, which leverages the multilevel intermediate representation (MLIR) framework to interface with productive programming tools (e.g., machine learning frameworks), identify kernels suitable for acceleration, and perform high-level optimizations, and of a state-of-the-art high-level synthesis backend, Bambu from the PandA framework, to generate custom accelerators. One specific application of the SODA Synthesizer is the generation of accelerators to enable ultra-low latency inference and control on autonomous systems for scientific discovery (e.g., electron microscopes, sensors in particle accelerators, etc.). This talk will discuss ongoing work on the SODA synthesizer to enable no-human-in-the-loop generation and design space exploration of the chiplets for highly specialized artificial intelligence accelerators. Connecting these highly specialized chiplets to general-purpose cores or programmable accelerators will allow to quickly deploy autonomous systems for scientific discovery.

Limaye, Ankur M.↗

ODI notebook additive_manufacturing_video_2022

Additive Manufacturing, video dataset Two-photon lithography (TPL) is a widely used 3D nanoprinting technique that uses laser light to create objects. Challenges to large-scale adoption of this additive manufacturing method include identifying light dosage parameters and monitoring during fabrication. A research team from LLNL, Iowa State University, and Georgia Tech is applying machine learning models to tackle these challenges-i.e., accelerate the process of identifying optimal light dosage parameters and automate the detection of part quality. Funded by LLNL's Laboratory Directed Research and Development Program, the project team has curated a video dataset of TPL processes for parameters such as light dosages, photo-curable resins, and structures. Both raw and labeled versions of the datasets are available on the links in the Open Data Initiative page. The code uses the labeled dataset. Notebook compiled by Nisha Mulakken (mulakken1@llnl.gov) for LLNL Open Data Initiative, Summer 2022. Original code provided by research team. Publications: X.Y. Lee, S.K. Saha, S. Sarkar, B. Giera. "Automated detection of part quality during two-photon lithography via deep learning." Additive Manufacturing 36, December 2020: doi.org/10.1016/j.addma.2020.101444 X.Y. Lee, S.K. Saha, S. Sarkar, B. Giera. "wo Photon lithography additive manufacturing: Video dataset of parameter sweep of light dosages, photo-curable resins, and structures." Data in Brief 32, October 2020. doi.org/10.1016/j.dib.2020.106119.

Mulakken, NishaJ↗

Computational Benefit of GPU Optimization for the Atmospheric Chemistry Modeling

Abstract Global chemistry‐climate models are computationally burdened as the chemical mechanisms become more complex and realistic. Optimization for graphics processing units (GPU) may make longer global simulation with regional detail possible, but limited study has been done to explore the potential benefit for the atmospheric chemistry modeling. Hence, in this study, the second‐order Rosenbrock solver of the chemistry module of CAM4‐Chem is ported to the GPU to gauge potential speed‐up. We find that on the CPU, the fastest performance is achieved using the Intel compiler with a block interleaved memory layout. Different combinations of compiler and memory layout lead to ~11.02× difference in the computational time. In contrast, the GPU version performs the best when using a combination of fully interleaved memory layout with block size equal to the warp size, CUDA streams for independent kernels, and constant memory. Moreover, the most efficient data transfer between CPU and GPU is gained by allocating the memory contiguously during the data initialization on the GPU. Compared to one CPU core, the speed‐up of using one GPU alone reaches a factor of ~11.7× for the computation alone and ~3.82× when the data transfer between CPU and GPU is considered. Using one GPU alone is also generally faster than the multithreaded implementation for 16 CPU cores in a compute node and the single‐source solution (OpenACC). The best performance is achieved by the implementation of the hybrid CPU/GPU version, but rescheduling the workload among the CPU cores is required before the practical CAM4‐Chem simulation.

54 ENVIRONMENTAL SCIENCES↗

American Made Challenges Battery Voucher Program Cooperative Research and Development Agreement (Cooperative Research and Development Final Report, CRADA Number CRD-21-17533)

Renewance is a Phase II winner of the U.S. Department of Energy Lithium-ion Battery Recycling Prize. The Prize is designed to incentivize American entrepreneurs to develop and demonstrate processes that, when scaled, have the potential to profitably capture 90% of all discarded or spent lithium-based batteries (LIB) in the Unites States for eventual recovery of key materials for re-introductions into the U.S. supply chain. The objective of this work is to enable a more efficient evaluation of battery sources for second life applications prior to ultimately being recycled, through evaluation of chemistry characteristics, projected battery lifetime, and application history. This work will develop the capability to identify groups of batteries that may be useful for second life and reduce the cost of end-of-life (EOL) LIB evaluation and repurposing. To meet the objective, NREL will use existing and new data to create a refined algorithm that could be used to evaluate batches of batteries for potential reuse based on manufacturing date and historical use characteristics. Based on current battery market prices and compiled literature data, a starting-point estimate of the market value of the batteries for reuse based on expected lifetime will be included in the algorithm. With the projected surge in LIB demand, battery second life is a new area ripe for development and investment from companies like Renewance. With so few large format batteries reaching EOL to date, this is a new market with a variety of areas for optimization and adding value. This work with Renewance is an example of how existing expertise in battery degradation at NREL can be used to reduce the cost of shifting a battery into a second life application. With these cost reductions, this work is also facilitating the development of a battery circular economy in the United States. A robust circular economy can maximize the utilization of critical metals demanded by battery technology such as nickel and cobalt while also reducing the costs of batteries in the marketplace for the many end-uses needed for the green energy transition. The supply of these metals is limited, and we face a supply chain shortage both domestically and globally unless we can ensure they are being used to their maximum potential. This research can improve the economics of a battery circular economy to make it a more likely path for EOL batteries with critical metals. CRADA benefit to DOE, Participant, and US Taxpayer: assists laboratory in achieving programmatic scope competencies, uses the laboratory's core competencies.

25 ENERGY STORAGE↗

Advanced Laboratory and Field Arrays (ALFA)/Lab Collaboration Project (LCP) for Marine Energy (Final Scientific/Technical Report)

The objective of the Advanced Laboratory and Field Arrays (ALFA) project was to reduce the Levelized Cost of Energy (LCOE) of Marine and Hydrokinetic (MHK) energy by leveraging research, development, and testing capabilities at Oregon State University, University of Washington, and the University of Alaska, Fairbanks. ALFA is a project within the Pacific Marine Energy Center (PMEC; formerly NNMREC), a multi-institution entity with a diverse funding base that focuses on research and development for marine renewables. The ALFA project aimed to accelerate the development of next-generation arrays of wave energy conversion (WEC) and tidal energy conversion (TEC) devices through a suite of field-focused R&D activities spanning a broad range of strategic opportunity areas identified in the Funding Opportunity Announcement: • Device and/or array operation and maintenance (O&M) logistics development; • High-fidelity resource characterization and/or modeling technique development and validation; • Array-specific component technology development (e.g. moorings and foundations, transmission, and other offshore grid components); • Array performance testing and evaluation; and • Novel cost-effective environmental monitoring techniques and instrumentation testing and evaluation. The objective of the Lab Collaboration Project (LCP) was to accelerate the development of next-generation marine energy conversion systems. The LCP aimed to achieve these project objectives in collaboration with the national laboratories by: • Developing concept generation and assessment tools; • Improving access to existing testing resources; • Validating collision risk models between fish and turbines; and • Advancing analysis and simulation capabilities for wave-WEC interactions and PTO analysis in nonlinear ocean waves. The ALFA portion of the project was comprised of six overarching technical tasks: • Task 1: Debris Modeling, Detection and Mitigation; • Task 2: Autonomous Monitoring & Intervention; • Task 3: Resource Characterization for Extreme Conditions; • Task 4: Robust Models for Design of Offshore Anchoring and Mooring Systems; • Task 5: Performance Enhancement for Marine Energy Converter (MEC) Arrays; and • Task 6: Evaluating Sampling Techniques for MHK Biological Monitoring. The LCP was divided into four overarching technical tasks: • Task 7: Project Management and Reporting • Task 8: Novel Design and Assessment Methodologies for Wave Energy Converter Design (Wave- SPARC) • Task 9: Testing Access for Commercial Marine Renewable Energy Technology Developers • Task 10: Quantifying Collision Risk for Fish and Turbines • Task 11: Nonlinear Ocean Waves and PTO Control Strategy Each ALFA/LCP task listed above functioned as a separate and discreet project. A final Technical Report was written for each individual task and these reports were uploaded to OSTI, after receiving DOE approval. The following document is a compilation of each of these final, approved reports arranged as individual chapters.

13 HYDRO ENERGY↗

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials

Silicon carbide (SiC) divacancies are attractive candidates for spin-defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for their study by first-principles molecular dynamics. In this work, we develop and deploy machine learning interatomic potentials (MLIPs) to accelerate defect dynamics simulations while retaining ab initio accuracy. We employ an active learning strategy comprising symmetry-adapted collective variable discovery and enhanced sampling to compile configurationally diverse training data, calculation of energies and forces using density functional theory (DFT), and training of an E(3)-equivariant MLIP based on the Allegro model. Here, the trained MLIP reproduces DFT-level accuracy in defect transition activation free energy barriers, enables the efficient and stable simulation of multidefect 216-atom supercells, and permits an analysis of the temperature dependence of defect thermodynamic stability and formation/annihilation kinetics to propose an optimal annealing temperature to maximally stabilize VV divacancies.

Computer simulations↗

GANpiler

Focal Area(s): Rather than augment or replace physical models with machine learning, we instead preserve the existing models and augment the underlying code with faster surrogate models created by generative adversarial networks (GAN). To leverage the performance optimization, we also propose a runtime system and user interfaces that allow prediction and tracking of accumulated error as well as dynamic, per-process decision making as to which model (if any) to use for each iteration. Science Challenge: This proposal sits at the nexus of two hard problems. First, climate models based on machine learning will be, by their nature, difficult to trust once their predictions begin diverging from the consensus. Second, compilers and hardware have been making only incremental performance gains for decades. GPGPUs have provided a welcome performance boost for codes that can take advantage of them, but there is no similar technology on the horizon to provide the next performance leap.

54 ENVIRONMENTAL SCIENCES↗

Emission Line Spectra from Low-Density Laboratory Plasmas

Using spectroscopic equipment optimized for laboratory astrophysics, we are performing systematic measurements of the line emission from astrophysically relevant ions in the wavelength band between 1 and 400 Angstroms important to X-ray missions such as Chandra, XMM, Astro-E, and EUVE. Obtained in a controlled laboratory setting at electron densities similar to those found in stellar coronae, the data are used to test spectral modeling codes for accuracy and completeness. Our effort includes the compilation of the iron L-shell emission lines from 6-18 Angstroms and the iron M-shell emission lines from 50-200 Angstroms. Many lines have been identified for the first time, and the fluxes from lines missing in the spectral modeling codes are assessed. Our measurements also assess the accuracy of line excitation calculations, including direct electron-impact excitation, dielectronic recombination, and resonance excitation. These measurements yield a calibration of specific diagnostic line ratios. Examples of our current measurements are given.

Beiersdorfer, P.↗