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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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DOE OSTI2014

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.↗
DOE OSTI2020

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↗
DOE OSTI2025

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↗
DOE OSTI2015

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↗
DOE OSTI2025

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 (↗
DOE OSTI2021

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↗
DOE OSTI2017

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↗
DOE OSTI2024

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↗
DOE OSTI2015

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↗
DOE OSTI2015

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↗
DOE OSTI2025

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)↗
DOE OSTI2017

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↗
DOE OSTI2023

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↗
DOE OSTI2022

Automatic inspection of program state in an uncooperative environment

Abstract The program state is formed by the values that the program manipulates. These values are stored in the stack, in the heap, or in static memory. The ability to inspect the program state is useful as a debugging or as a verification aid. Yet, there exists no general technique to insert inspection points in type‐unsafe languages such as C or C++. The difficulty comes from the need to traverse the memory graph in a so‐called uncooperative environment. In this article, we propose an automatic technique to deal with this problem. We introduce a static code transformation approach that inserts in a program the instrumentation necessary to report its internal state. Our technique has been implemented in LLVM. It is possible to adjust the granularity of inspection points trading precision for performance. In this article, we demonstrate how to use inspection points to debug compiler optimizations; to augment benchmarks with verification code; and to visualize data structures.

Magalhães, José Wesley de Souza↗
DOE OSTI2020

Federal Workplace Charging Program Guide

This report serves as a program guide to support federal agencies in developing their own policy documents for workplace charging. It provides suggested language that agencies can incorporate into their own policies to define requirements for charging privately owned vehicles (POVs) on government-owned or leased property. The Fixing America's Surface Transportation Act authorizes the U.S. General Services Administration (GSA) and other federal agencies to install, operate, and maintain electric vehicle supply equipment (EVSE) for POVs in parking areas used by federal employees and authorized users, and it requires the collection of fees to recover the costs of installing, operating, and maintaining this equipment. This guide offers details for agency facility managers, transportation personnel, employees, and vendors regarding the charging of electric vehicles (EVs) for use by employees and personnel at government-owned and leased buildings. This guide describes the requirements associated with federal agencies providing EV charging in publicly accessible sites. The policy also describes when and how fees may be imposed to cover costs of electricity, as well as EVSE units and installations in various scenarios.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2018

IAEA Initiatives that Integrate Stakeholders, Models and Decision Making - 18646

The International Atomic Energy Agency (IAEA) has initiated an effort to provide stakeholder support services as part of Phase II of the Constraints to Implementing Decommissioning and Environmental Remediation (CIDER II) programs. The intent of this sub-group of CIDER II is to provide members states support in areas of stakeholder communication, engagement and participation, with the goal of building trust in decommissioning and environmental remediation (D and ER) decisions for radioactive contamination and facilities. IAEA has also initiated a follow-on effort to address Modeling and Data for Radiological Impact Assessments (MODARIA II), which is aimed at enhancing the capabilities of Member States to simulate radionuclide transfer in the environment, and to ensure appropriate levels of protection from ionizing radiation. Working Group 1 of MODARIA II is focused on the integration of modeling and decision analysis. These two groups have complementary and supporting objectives, which provides an opportunity for collaboration and mutual benefit. The technical integrator is the approach of structured decision making, which follows a five-step process that combines stakeholder values with models through a technically defensible decision analysis. Briefly, the steps are: 1. Provide the context and decision context for the problem; 2. Obtain costs, values and concerns from stakeholders, to develop objectives that need to be achieved (e.g., improve human health, minimize costs, increase jobs); 3. Identify options that might achieve the objectives (e.g., cleanup, institutional controls, education); 4. Develop probabilistic models that connect options to objectives so that the objectives can be evaluated collectively (e.g., a fate and transport and risk model to address the objective of reducing human health risk, a cost model to address costs of taking action); and, 5. Model evaluation, including sensitivity analysis, to determine if an action can be taken with sufficient certainty, or if collection of more data is needed to decrease uncertainty before a decision is made. This approach also supports adaptive management as new data are collected. This approach clarifies the roles of stakeholders and subject matter experts in the decision-making process, where stakeholders specify values, and subject matter experts focus on the models that are needed to evaluate the options. It also provides a technically defensible, reproducible, transparent and traceable approach to all of the components necessary to properly solve the types of complex decision problems that plague radioactive waste management, decommissioning and environmental remediation. This paper introduces the major challenges to implementing such a broad scale of decision analysis, and approaches to overcoming those challenges, which include not only the technical challenges, but also the need to develop capacity in a range of skills not usually accommodated in environmental modeling and includes the need for the IAEA to address decision making in different countries, and with different cultures, religions, political affiliations, and languages. This paper explores the potential for IAEA to benefit from both the CIDER II and MODARIA II programs, and hence to develop a fully integrated approach to effective decision making for radioactive waste management and environmental remediation. Note that there are many people involved in these efforts at the IAEA, and credit belongs to those people for the progress that has been made to date. Our intent here is simply to introduce these IAEA programs at the WM2018 Symposium to provide our perspective and some awareness of some of the directions in which IAEA appears to be headed regarding stakeholder engagement, environmental and risk modeling, data science, and decision analysis. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Notified access in coarray-based hydrodynamics applications on many-core architectures: Design and performance

With the increasing availability of the Remote Direct Memory Access (RDMA) support in computer networks, the so called Partitioned Global Address Space (PGAS) model has evolved in the last few years. Although there are several cases where a PGAS approach can easily solve difficult message passing situations, like in particle tracking and adaptive mesh refinement applications, the producer-consumer pattern, usually adopted in task-based parallelism, can only be implemented inefficiently because of the separation between data transfer and synchronization (which is usually unified in message passing programming models). Here, in this paper, we provide two contributions: (1) we propose an extension for the Fortran language that provides the concept of Notified Access by associating regular coarray variables with event variables. (2) We demonstrate that the MPI extension proposed by foMPI for Notified Access can be used effectively to implement the same concept in a PGAS run-time library like OpenCoarrays. Moreover, for a hydrodynamics mini-application, we found that Fortran 2018 events perform always better than Fortran 2008 sync statements on many-core processors. We finally show how the proposed Notified Access can improve the performance even more.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Activation Domain Hunter (ADhunter) v2.0

ADhunter is a software program that enables accurate identification and quantification of transcriptional activation domains. Unlike previous software, ADhunter uses protein representations from a pre-trained protein language model, model ensembling, and a training dataset from a diverse sampling of protein sequence space for state-of-the-art performance. These advantages enable improved perception of transcriptional activation domains across sequence space that can be used for mapping natural genetic circuits and engineering synthetic genetic circuits. In particular, ADhunter enables fine-tuned control of gene expression through synthetic transcription factors that can be used for complex control of cellular programs.

Waldburger, Lucas [Lawrence Berkeley National Labo↗