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At least 595 records · Page 33

Cross-instrument Analysis Correlation Software

This program has been designed to assist with the tracking of a sample from one analytical instrument to another such as SEM, microscopes, micro x-ray diffraction and other instruments where particular positions/locations on the sample are examined, photographed, etc. The software is designed to easily enter the position of fiducials and locations of interest such that in a future session in the same of different instrument the positions of interest can be re-found through using the known location fiducials in the current and reference session to transform the point into the current sessions coordinate system. The software is dialog box driven guiding the user through the necessary data entry and program choices. Information is stored in a series of text based extensible markup language (XML) files.

McJunkin, TimothyR.↗

Visualizing Macro-Dataflow Graph Final Report CRADA No. TSB-0725-93

The goal of this collaborative effort was to develop a data-flow graphics tool (DFG) to visualize the execution of macro-dataflow graphs. LSI incorporated DFG into their graphic user interface to support parallel code development_ and text handling for natural language applications. The CRADA applied LLNL' s expertise in high-performance parallel programming systems based on the dataflow paradigm.

97 MATHEMATICS AND COMPUTING↗

An Integrated Two-Factor Authentication Solution Using Pulse Connect Secure and Apache HTTP Server

Complex system requirements can often lead to a situation wherein no single product or platform can provide a solution. In these cases, a solution integrating the features of multiple products and platforms is needed. Recently, a program sponsor required discontinued use of a third-party Security Assertion Markup Language Identity Provider that was being used to implement a two-factor authentication (2FA) solution that fully integrated with Pulse Connect Secure (PCS). PCS alone could not provide the features necessary to meet all the requirements of a new 2FA solution. The challenge was to leverage the features of additional platforms to design an integrated solution to meet all requirements. This paper presents a solution that integrates the features of PCS, Apache HyperText Transfer Protocol Server, and a custom application that meets all requirements, including a requirement to defend against Uniform Resource Locator manipulation as means to gain unauthorized access to backend applications.

97 MATHEMATICS AND COMPUTING↗

Cross-instrument Analysis Correlation Software

This program has been designed to assist with the tracking of a sample from one analytical instrument to another such as SEM, microscopes, micro x-ray diffraction and other instruments where particular positions/locations on the sample are examined, photographed, etc. The software is designed to easily enter the position of fiducials and locations of interest such that in a future session in the same of different instrument the positions of interest can be re-found through using the known location fiducials in the current and reference session to transform the point into the current sessions coordinate system. The software is dialog box driven guiding the user through the necessary data entry and program choices. Information is stored in a series of text based extensible markup language (XML) files.

McJunkin, Timothy R.↗

Business Case Analysis for Artificial Intelligence-Large Language Model Technology Integration

AI-assisted processes are expected to enhance operational efficiency and improve decision-making, supporting the long-term economic viability of nuclear power plants. However, detailed business analyses of AI-generated cost savings are rarely performed. Given the recent industry interest in Large Language Model (LLM), the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program has conducted a comprehensive business case analysis of LLM Artificial Intelligence (AI) implementation in nuclear plant engineering workflows. The research employed three complementary business case approaches to evaluate impact of an LLM, using three representative engineering processes as use-cases: Boric Acid Corrosion (BAC) Evaluations, Maintenance Rule Evaluations, and 10 CFR 50.59 Screenings. Through detailed workload analyses and structured interviews, the study quantified significant efficiency improvements ranging from 11% to 59% across these processes. The research further considers how these efficiency gains could translate into tangible reliability improvements through enhanced engineering capacity. Analysis of historical plant trip data indicates that enabling engineers to focus on proactive reliability activities could provide substantial financial benefits through avoided outages, potentially generating greater value than the direct efficiency improvements alone. By documenting successful applications, implementation challenges, and strategic opportunities, this research provides nuclear utilities with a practical framework for evaluating the value of AI technology to support long-term operations through advanced digital technologies.

97 MATHEMATICS AND COMPUTING↗

Compiler Optimization for Extreme-Scale Scripting

The data-driven task parallelism execution model can support parallel programming models that are well suited for large-scale distributed-memory parallel computing, for example, simulations and analysis pipelines running on clusters and clouds. We describe a novel compiler intermediate representation and optimizations for this execution model, including adaptions of standard techniques alongside novel techniques. These techniques are applied to Swift/T, a high-level scripting language for flexible data flow composition of functions, which may be serial or use lower-level parallel programming models such as MPI and OpenMP. This paper presents preliminary results, indicating that our compiler optimizations reduce communication overhead by 70% to 93% on distributed-memory systems.

Armstrong, Timothy G.↗

Powering the Future: Fusion & Plasmas

This report provides a decade-long vision for the field of fusion energy and plasma science and presents a path to a promising future of new scientific discoveries, industrial applications, and, ultimately, the delivery of fusion energy. We identify critical areas for research and development and prioritize investments to maximize impact. The research community worked for more than a year to develop a wealth of creative ideas designed to accelerate fusion energy and advance plasma science. The effort culminated in the consensus Community Planning Process report. Our work is based heavily on that report, and we extend our sincere gratitude to our colleagues for their efforts. Following the research community’s lead, we worked through consensus to generate this report. Many ideas were heard and were thoughtfully deliberated until a shared view on each issue emerged. This process allowed us to discuss and appreciate our different points of view and come to consensus language. Ultimately, we speak with one voice in conveying a vision for a vibrant program that will bring significant benefit to society.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Automatically parallelizing batch inference on deep neural networks using Fiats and Fortran 2023 `do concurrent`

This paper introduces novel programming strategies that leverage features of the Fortran 2023 standard of the International Standards Organization (ISO) to automatically parallelize computations on deep neural networks. The paper focuses on the interplay of object-oriented, parallel, and functional programming paradigms in the Fiats deep learning library. We demonstrate how several infrequently used language features play a role in enabling efficient, parallel execution. Specifically, the ability to explicitly declare that a procedure is pure facilitates inference in the context of the language’s loop-parallelism construct `do concurrent`. Also, explicitly prohibiting the overriding of a parent type’s type-bound procedures eliminates the need for dynamic dispatch in performance-critical code. Finally, this paper uses batch inference calculations on a neural network surrogate for atmospheric aerosol dynamics to demonstrate that LLVM Flang compiler’s automatic parallelization of `do concurrent` achieves roughly the same performance and scalability as achieved by OpenMP compiler directives. We also demonstrate that double-precision inference costs 37–72% longer runtime than default-real precision with most values in the range 57-60%.

Rouson, Damian↗

Contributions of the SCK.CEN Academy to education and training in nuclear science and technology

Thanks to its thorough experience in the field of nuclear science and technology, its innovative research and the availability of large and unique nuclear installations, SCK.CEN is not only a renowned nuclear research institution, but also an important partner for nuclear education and training in Belgium as well as at international level. Within the SCK.CEN Academy, more than 60 years of nuclear expertise and experience gained from our different research projects is collected and transferred. In the interest of maintaining a competent workforce in industry, Healthcare, research, and policy, and of transferring nuclear knowledge and skills to the next generations, the SCK.CEN Academy takes it as its mission to: - provide guidance for students and early-stage researchers; - organize academic courses and customized training for professionals; - offer policy support with regard to education and training matters; - care for critical-intellectual capacities for society. Specifically in the domain of nuclear instrumentation the SCK.CEN Academy provides an opportunity to students at Bachelor, Master and PhD level to make use of the SCK.CEN infrastructure to support their thesis research or to perform an internship with the aim to improve and extend their knowledge and skills in a specific research or technical domain. Further, they can contribute to new findings in the field of nuclear instrumentation. The students are guided by our scientists, engineers and technicians who have years of experience in the relevant field. In addition, the SCK.CEN Academy contributes to traditional university education programs and delivers courses in several nuclear topics such as dosimetry. We also coordinate the Belgian Nuclear higher Engineering Network (BNEN), a one year (60 ECTS) master-after-master specialization in nuclear engineering in which 6 Belgian universities and SCK.CEN are involved. Beyond the contributions to academic education, we also provide several customized training programs tailored to the needs of the learners in terms of content, duration, level, language, location, etc. Complementary to the theoretical classes, ample attention is given to practical sessions and technical visits are foreseen which enable trainees to enrich and illustrate their acquired knowledge with the practice of real-life situations. In this poster presentation an overview will be given of the activities in the domains described above. Moreover it will be shown how these initiatives are embedded in the most recent European approaches to nuclear education and training via collaboration in several EU projects and networks. (authors)

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

A multi-language auto differentiation package (mAD) v1.0

This is a multi-language auto differentiation package. It includes multiple language versions of the package. It can be included/used as a module/class in users' application program to enable differentiability of the program. It is simple, transparent, extensible, efficient compared with the other AD package such as Enzyme or Pytorch.

Qiang, Ji [Lawrence Berkeley National Laboratory (↗

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

We report that community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The introspective may achieve more: Enhancing existing Geoscientific models with native-language emulated structural reflection

Geoscientific models manage myriad and increasingly complex data structures as trans -disciplinary models are integrated. They often incur significant redundancy with cross-cutting tasks. Reflection, the ability of a program to inspect and modify its structure and behavior at runtime, is known as a powerful tool to improve code reusability, abstraction, and separation of concerns. Reflection is rarely adopted in high-performance Geoscientific models, especially with Fortran, where it was previously deemed implausible. Practical constraints of language and legacy often limit us to feather-weight, native-language solutions. We demonstrate the usefulness of a structural-reflection-emulating, dynamically-linked metaObjects, gd . We show real-world examples including data structure self-assembly, effortless save/restart and upgrade to parallel I/O, recursive actions and batch operations. We share gd and a derived module that reproduces MATLAB-like structure in Fortran and C++. We suggest that both a gd representation and a Fortran-native representation are maintained to access the data, each for separate purposes. In conclusion, embracing emulated reflection allows generically-written codes that are highly re-usable across projects.

58 GEOSCIENCES↗

Synergizing human expertise and AI efficiency with language model for microscopy operation and automated experiment design

With the advent of large language models (LLMs), in both the open source and proprietary domains, attention is turning to how to exploit such artificial intelligence (AI) systems in assisting complex scientific tasks, such as material synthesis, characterization, analysis and discovery. Here, we explore the utility of LLMs, particularly ChatGPT4, in combination with application program interfaces (APIs) in tasks of experimental design, programming workflows, and data analysis in scanning probe microscopy, using both in-house developed APIs and APIs given by a commercial vendor for instrument control. We find that the LLM can be especially useful in converting ideations of experimental workflows to executable code on microscope APIs. Beyond code generation, we find that the GPT4 is capable of analyzing microscopy images in a generic sense. At the same time, we find that GPT4 suffers from an inability to extend beyond basic analyses for more in-depth technical experimental design. We argue that an LLM specifically fine-tuned for individual scientific domains can potentially be a better language interface for converting scientific ideations from human experts to executable workflows. Such a synergy between human expertise and LLM efficiency in experimentation can open new doors for accelerating scientific research, enabling effective experimental protocols sharing in the scientific community.

97 MATHEMATICS AND COMPUTING↗

Atomic Power in Space II: A history of space nuclear power and propulsion in the United States

Atomic Power in Space II is a sequel to Atomic Power in Space (published by DOE in 1987). Beginning with a brief overview of the programs and systems developed through the late 1970s, Atomic Power in Space II traces the development and use of space nuclear power systems, including the missions and programs for which they were developed, to the present day. The history is written largely in non technical language so as to be useful to the general reader as well as the seasoned space nuclear professional.

07 ISOTOPE AND RADIATION SOURCES↗

Development of a SPARK Training Dataset

In its first five years, the National Nuclear Security Administration’s (NNSA) Next Generation Safeguards Initiative (NGSI) sponsored more than 400 undergraduate, graduate, and post-doctoral students in internships and research positions (Wyse 2012). In the past seven years, the NGSI program has, and continues to produce a large body of scientific, technical, and policy work in targeted core safeguards capabilities and human capital development activities. Not only does the NGSI program carry out activities across multiple disciplines, but also across all U.S. Department of Energy (DOE)/NNSA locations in the United States. However, products are not readily shared among disciplines and across locations, nor are they archived in a comprehensive library. Rather, knowledge of NGSI-produced literature is localized to the researchers, clients, and internal laboratory/facility publication systems such as the Electronic Records and Information Capture Architecture (ERICA) at the Pacific Northwest National Laboratory (PNNL). There is also no incorporated way of analyzing existing NGSI literature to determine whether the larger NGSI program is achieving its core safeguards capabilities and activities. A complete library of NGSI literature could prove beneficial to a cohesive, sustainable, and more economical NGSI program. The Safeguards Platform for Automated Retrieval of Knowledge (SPARK) has been developed to be a knowledge storage, retrieval, and analysis capability to capture safeguards knowledge to exist beyond the lifespan of NGSI. During the development process, it was necessary to build a SPARK training dataset (a corpus of documents) for initial entry into the system and for demonstration purposes. We manipulated these data to gain new information about the breadth of NGSI publications, and they evaluated the science-policy interface at PNNL as a practical demonstration of SPARK’s intended analysis capability. The analysis demonstration sought to answer the question, “Who leads research and development at PNNL, scientists or policy researchers?” The analysis was inconclusive as to whether policy researchers or scientists are primary drivers for research at PNNL. However, the dataset development and analysis activity did demonstrate the utility and usability of the SPARK dataset. After the initiation of the NGSI program there is a clear increase in the number of publications of safeguards products. Employing the natural language analysis tool IN SPIRE™ showed the presence of vocation- and topic-specific vernacular within NGSI sub-topics. The methodology developed to define the scope of the dataset was useful in describing safeguards applications, but may be applicable for research on other topics beyond safeguards. The analysis emphasized the need for an expanded dataset to fully understand the scope of safeguards publications and research both nationally and internationally. As the SPARK dataset grows to include publications outside PNNL, topics crosscutting disciplines and DOE/NNSA locations should become more apparent. NGSI was established in 2008 to cultivate the next generation of safeguards professionals and support the development of core safeguards capabilities (NNSA 2012). Now a robust system to preserve and share institutional memory such as SPARK is needed to inspire and equip the next generation of safeguards experts, technologies, and policies.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Enhancing ChatPORT with CUDA-to-SYCL Kernel Translation Capability

Large Language Models (LLMs) have shown strong capabilities in general code translation. However, code translation involving parallel programming models remains largely unexplored. This work enhances the capabilities of code LLMs in CUDA-to-SYCL kernel translation with parameter-efficient fine-tuning. The resultant fine-tuned LLM, called ChatPORT, is an effort to provide high-fidelity translations from one programming model to another. We describe the preparation of datasets from heterogeneous computing benchmarks for model fine-tuning and testing, the parameter-efficient fine-tuning of 19 open-source code models ranging in size from 0.5 to 34 billion parameters and evaluate the correctness rates of the SYCL kernels by the fine-tuned models. The experimental results show that most code models fail to translate CUDA codes to SYCL correctly. However, fine-tuning these models using a small set of CUDA and SYCL kernels can enhance the capabilities of these models in kernel translation. Depending on the sizes of the models, the correctness rate ranges from 19.9% to 81.7% for a test dataset of 62 CUDA kernels.

Jin, Zheming [ORNL] (ORCID:000000027197780X)↗

Unsteady thermotechnical model of a closed flat plate solar collector–storage tank system

The main provisions of the developed numerical unsteady model of the flat plate solar collector–storage tank (SC–ST) system are given. The model takes into account all of the main parameters of the SC (receiver parameters, radiative properties of the transparent fence for solar radiation, and thermophysical properties of the thermal insulation of the bottom) and the ST (thermophysical parameters of thermal insulation). An algorithm and a program for calculating the thermal properties of a closed SC–ST system have been developed based on this model in the Delphi language. The results of the calculated estimates of the time variation of water heating temperatures in the ST and the efficiency of the closed SC–ST system as a function of the ST volume are given for the case where the water temperature at the SC inlet is equal to the mean water temperature in the ST. The model and the program also make it possible to determine the time variation of temperatures of SC elements and water in individual sections along the length of the SC as well as the thermal losses of the SC sections. The model makes it possible to estimate the effect of the thermal properties of SC elements and the water velocity on the thermal properties of the SC–ST system. The program can be modified for the case of the open SC–ST system, i.e., where the water temperature at the SC inlet does not depend on the water temperature in the ST.

14 SOLAR ENERGY↗

Correct Compilation of Concurrent C Code

The CompCert compiler represents a landmark effort in program verification as both a piece of verified software and as a compiler for verified C programs. A key shortcoming of CompCert however is that it does not support multithreaded programs. Prior work to add threads to CompCert has either required major rewrites of parts of the proof or only works for well synchronized programs. The problem is that CompCert’s backward simulation derives from a forward simulation via the determinism of the semantics of intermediate representation languages. This makes the proofs in CompCert easier but also makes them incompatible with standard models of multithreading which are non-deterministic. Here we propose an alternate formulation of CompCert’s proof structure that parameterizes the existing single threaded semantics with nondeterministic behavior generated at the multithreading level. While this is an old trick where program equivalence is concerned, performing it in the context of CompCert is quite subtle. Our approach allows for expressive concurrent semantics and does not require major proof rewrites but still results in a global backward simulation for multithreaded programs.

97 MATHEMATICS AND COMPUTING↗