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DOE OSTI2025

LLM Benchmarking with LLaMA2: Evaluating Code Development Performance Across Multiple Programming Languages

The rapid evolution of large language models (LLMs) has opened new possibilities for automating various tasks in software development. This paper evaluates the capabilities of the LLaMA 2-70B model in automating these tasks for scientific applications written in commonly used programming languages. Using representative test problems, we assess the model's capacity to generate code, documentation, and unit tests, as well as its ability to translate existing code between commonly used programming languages. Our comprehensive analysis evaluates the compilation, runtime behavior, and correctness of the generated and translated code. Additionally, we assess the quality of automatically generated code, documentation, and unit tests. Here, our results indicate that while LLaMA 2-70B frequently generates syntactically correct and functional code for simpler numerical tasks, it encounters substantial difficulties with more complex, parallelized, or distributed computations, requiring considerable manual corrections. We identify key limitations and suggest areas for future improvements to better leverage AI-driven automation in scientific computing workflows.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

High Energy Physics Network Requirements Review: Two-Year Update

The Energy Sciences Network (ESnet) is the high-performance network user facility for the US Department of Energy (DOE) Office of Science (SC) and delivers highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the DOE science mission by connecting all its laboratories and facilities in the US and abroad. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education networking community. ESnet interconnects DOE national laboratories, user facilities, and major experiments so that scientists can use remote instruments and computing resources as well as share data with collaborators, transfer large datasets, and access distributed data repositories. ESnet is specifically built to provide a range of network services tailored to meet the unique requirements of the DOE’s data-intensive science. In July 2023, the Energy Sciences Network (ESnet) and the High Energy Physics program (HEP) of the DOE SC organized an interim ESnet requirements review of HEP-supported activities, to follow up on the work started during the 2020 HEP Network Requirements Review. Preparation for these events included checking back with the key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare updates to their previously submitted case study documents, so that ESnet could update the understanding of any changes to the current, near-term, and long-term status, expectations, and processes that will support the science activities of the program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

BISON Capability to Account for Dopant Sensitivity in Relevant UO 2 Material Models

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation program aims to develop predictive capabilities using computational methods for the analysis and design of advanced reactor and fuel cycle systems. This program has been supporting the development of BISON, a high-fidelity and high-resolution fuel performance tool at the engineering scale. Incorporation of more physics-based models in BISON for the accident tolerant fuel applications motivated this study. This document details integration of new modeling capabilities in BISON, including: a tensile strength model for uranium dioxide (UO 2 ) fuel to incorporate the microstructural effects (e.g., grain size, fabrication pore size, and porosity), and atomistic-informed creep model for UO 2 fuel that is developed by Los Alamos National Laboratory. Sensitivity analyses are conducted on these models separately as well as a two-dimensional full rod application under normal operating conditions. Lastly, these new modeling capabilities in BISON are exercised in Halden IFA-677.1 and IFA-716.1 assessment cases.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Multiyear Plan for Validation of EnergyPlus Multi-Zone HVAC System Modeling using ORNL's Flexible Research Platform

This document describes the Oak Ridge National Laboratory (ORNL) multiyear experimental plan for validation and uncertainty characterization of whole-building energy simulation for a multi-zone research facility using a traditional rooftop unit (RTU) as a baseline heating, ventilating, and air conditioning (HVAC) system. The project’s overarching objective is to increase the accuracy of energy simulation tools by enabling empirical validation of key inputs and algorithms. Doing so is required to inform the design of increasingly integrated building systems and to enable accountability for performance gaps between design and operation of a building. The project will produce documented data sets that can be used to validate key functionality in different energy simulation tools and to identify errors and inadequate assumptions in simulation engines so that developers can correct them. ASHRAE Standard 140, Method of Test for the Evaluation of Building Energy Analysis Computer Programs (ASHRAE 2004), currently consists primarily of tests to compare different simulation programs with one another. This project will generate sets of measured data to enable empirical validation, incorporate these test data sets in an extended version of Standard 140, and apply these tests to the Department of Energy’s (DOE) EnergyPlus software (EnergyPlus 2016) to initiate the correction of any significant deficiencies. The fitness-for-purpose of the key algorithms in EnergyPlus will be established and demonstrated, and vendors of other simulation programs will be able to demonstrate the validity of their products. The data set will be equally applicable to validation of other simulation engines as well.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1987

Space Station Mission Planning Study (MPS) development study. Volume 3: Software development plan

A software development plan is presented for the definition, design, and implementation of the Space Station (SS) Payload Mission Planning System (MPS). This plan is an evolving document and must be updated periodically as the SS design and operations concepts as well as the SS MPS concept evolve. The major segments of this plan are as follows: an overview of the SS MPS and a description of its required capabilities including the computer programs identified as configurable items with an explanation of the place and function of each within the system; an overview of the project plan and a detailed description of each development project activity breaking each into lower level tasks where applicable; identification of the resources required and recommendations for the manner in which they should be utilized including recommended schedules and estimated manpower requirements; and a description of the practices, standards, and techniques recommended for the SS MPS Software (SW) development.

Klus, W. L.↗

NASA NTRS1990

Systems Engineering and Integration (SE and I)

The issue of technology advancement and future space transportation vehicles is addressed. The challenge is to develop systems which can be evolved and improved in small incremental steps where each increment reduces present cost, improves, reliability, or does neither but sets the stage for a second incremental upgrade that does. Future requirements are interface standards for commercial off the shelf products to aid in the development of integrated facilities; enhanced automated code generation system slightly coupled to specification and design documentation; modeling tools that support data flow analysis; and shared project data bases consisting of technical characteristics cast information, measurement parameters, and reusable software programs. Topics addressed include: advanced avionics development strategy; risk analysis and management; tool quality management; low cost avionics; cost estimation and benefits; computer aided software engineering; computer systems and software safety; system testability; and advanced avionics laboratories - and rapid prototyping. This presentation is represented by viewgraphs only.

Chevers, ED↗

DOE OSTI2021

Final Reports of the 2021 Los Alamos National Laboratory Computational Physics Student Summer Workshop

Since 2011, the Los Alamos National Laboratory Computational Physics Student Summer Workshop has been bringing together a highly talented and diverse group of students every summer. Students work in teams of two, alongside typically two mentors, on research projects reflecting a broad range of topics within computational physics. In addition, students attend a series of lectures on topics within computational physics, facility tours, and networking events. The program lasts ten weeks, with this year’s workshop running from June 7 to August 13. At the end of the summer, students give a final presentation, along with a written report. Those reports are what make up the remaining sections of this document. Admission to the workshop is by a competitive process, with the mentors forming the selection committee. One of the important accomplishments of the workshop has been to create a student pipeline from diverse schools that sometimes are not normally tapped by LANL recruiting. Many workshop students maintain a continuing relationship with LANL, returning as student interns, post-doctoral researchers, and staff members. Additionally, workshop alumni act as ambassadors for LANL. The result is a wider awareness both of LANL as a potential employer, and of the technical work that happens at LANL. This year, the workshop was once again in an off-site, virtual format. Students worked on LANL virtual desktop systems remotely, also accessing LANL HPC resources. In order to facilitate communication, student were given accounts on both Webex, a video teleconferencing platform, and Mattermost, an online team collaboration and chat platform, similar to Slack. Daily communication between students and mentors was primarily on Mattermost, with Webex conferencing as needed. The lectures were all done on Webex. Given the difficulty of the virtual format, and a concern that students might have video teleconferencing burn-out, all lectures were optional this year. In spite of this, the attendance was generally high. Lecturers were asked to try to move to a more high-level, ”What is it?,” format. Once again, the students did a tremendous job. Over the course of ten weeks, they did important research across a staggering array of disciplines. The following pages contain the final report for each team’s research efforts. Enjoy!

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

NASA NTRS1985

Space station data system analysis/architecture study. Task 3: Trade studies, DR-5, volume 2

Results of a Space Station Data System Analysis/Architecture Study for the Goddard Space Flight Center are presented. This study, which emphasized a system engineering design for a complete, end-to-end data system, was divided into six tasks: (1); Functional requirements definition; (2) Options development; (3) Trade studies; (4) System definitions; (5) Program plan; and (6) Study maintenance. The Task inter-relationship and documentation flow are described. Information in volume 2 is devoted to Task 3: trade Studies. Trade Studies have been carried out in the following areas: (1) software development test and integration capability; (2) fault tolerant computing; (3) space qualified computers; (4) distributed data base management system; (5) system integration test and verification; (6) crew workstations; (7) mass storage; (8) command and resource management; and (9) space communications. Results are presented for each task.

Source record↗

NASA NTRS2002

Science and Observation Recommendations for Future NASA Carbon Cycle Research

Between October 2000 and June 2001, an Agency-wide planning, effort was organized by elements of NASA Goddard Space Flight Center (GSFC) to define future research and technology development activities. This planning effort was conducted at the request of the Associate Administrator of the Office of Earth Science (Code Y), Dr. Ghassem Asrar, at NASA Headquarters (HQ). The primary points of contact were Dr. Mary Cleave, Deputy Associate Administrator for Advanced Planning at NASA HQ (Headquarters) and Dr. Charles McClain of the Office of Global Carbon Studies (Code 970.2) at GSFC. During this period, GSFC hosted three workshops to define the science requirements and objectives, the observational and modeling requirements to meet the science objectives, the technology development requirements, and a cost plan for both the science program and new flight projects that will be needed for new observations beyond the present or currently planned. The plan definition process was very intensive as HQ required the final presentation package by mid-June 2001. This deadline was met and the recommendations were ultimately refined and folded into a broader program plan, which also included climate modeling, aerosol observations, and science computing technology development, for contributing to the President's Climate Change Research Initiative. This technical memorandum outlines the process and recommendations made for cross-cutting carbon cycle research as presented in June. A separate NASA document outlines the budget profiles or cost analyses conducted as part of the planning effort.

McClain, Charles R.↗

DOE OSTI2020

Final Reports of the 2020 Los Alamos National Laboratory Computational Physics Student Summer Workshop

For the past ten years, the workshop has been bringing a highly talented and diverse group of student every summer. Students work in teams of two, alongside typically two mentors, on research projects reflecting a broad range of topics within computational physics. In addition, students attend a series of lectures on topics within computational physics, facility tours, and networking events. The program lasts ten weeks, with this year’s workshop running from June 8 to August 14. At the end of the summer, students give a final presentation, along with a written report. Those reports are what make up the remaining sections of this document. Admission to the workshop is by a competitive process, with the mentors forming the selection committee. One of the important accomplishments of the workshop has been to create a student pipeline from diverse schools that sometimes are not normally tapped by LANL recruiting. Many workshop students maintain a continuing relationship with LANL, returning as students interns, post-doctoral researchers, and staff members. Additionally, workshop alumni act as ambassadors for LANL. The result is a wider awareness both of LANL as a potential employer, and of the technical work that happens at LANL. This year, the workshop format was changed in several ways, in order to accommodate the off-site, virtual format. Students worked on LANL virtual desktop systems remotely, also accessing LANL HPC resources. In order to facilitate communication, student were given accounts on both Webex, a video teleconferencing platform, and Mattermost, an online team collaboration and chat platform, similar to Slack. Daily communication between students and mentors was primarily on Mattermost, with Webex conferencing as needed. The lectures were all done on Webex. Given the difficulty of the virtual format, and a concern that students might have video teleconferencing burn-out after an academic semester largely moved to that format, all lectures were optional this year. In spite of this, the attendance was generally high. Lecturers were asked to try to move to a more high-level, ”What is it?,” format. Once again, the students did a tremendous job. Over the course of ten weeks, they did important research across a staggering array of disciplines. The following pages contain the final report for each team’s research efforts. We hope you will find reading them as exciting as it was for us to produce them.

36 MATERIALS SCIENCE↗

NASA NTRS1989

Fatigue crack growth model RANDOM2 user manual, appendix 1

The FORTRAN program RANDOM2 is documented. RANDOM2 is based on fracture mechanics using a probabilistic fatigue crack growth model. It predicts the random lifetime of an engine component to reach a given crack size. Included in this user manual are details regarding the theoretical background of RANDOM2, input data, instructions and a sample problem illustrating the use of RANDOM2. Appendix A gives information on the physical quantities, their symbols, FORTRAN names, and both SI and U.S. Customary units. Appendix B includes photocopies of the actual computer printout corresponding to the sample problem. Appendices C and D detail the IMSL, Ver. 10(1), subroutines and functions called by RANDOM2 and a SAS/GRAPH(2) program that can be used to plot both the probability density function (p.d.f.) and the cumulative distribution function (c.d.f.).

Boyce, Lola↗

NASA NTRS2014

A Guide to Axial-Flow Turbine Off-Design Computer Program AXOD2

A Users Guide for the axial flow turbine off-design computer program AXOD2 is composed in this paper. This Users Guide is supplementary to the original Users Manual of AXOD. Three notable contributions of AXOD2 to its predecessor AXOD, both in the context of the Guide or in the functionality of the code, are described and discussed in length. These are: 1) a rational representation of the mathematical principles applied, with concise descriptions of the formulas implemented in the actual coding. Their physical implications are addressed; 2) the creation and documentation of an Addendum Listing of input namelist-parameters unique to AXOD2, that differ from or are in addition to the original input-namelists given in the Manual of AXOD. Their usages are discussed; and 3) the institution of proper stoppages of the code execution, encoding termination messaging and error messages of the execution to AXOD2. These measures are to safe-guard the integrity of the code execution, such that a failure mode encountered during a case-study would not plunge the code execution into indefinite loop, or cause a blow-out of the program execution. Details on these are discussed and illustrated in this paper. Moreover, this computer program has since been reconstructed substantially. Standard FORTRAN Langue was instituted, and the code was formatted in Double Precision (REAL*8). As the result, the code is now suited for use in a local Desktop Computer Environment, is perfectly portable to any Operating System, and can be executed by any FORTRAN compiler equivalent to a FORTRAN 9095 compiler. AXOD2 will be available through NASA Glenn Research Center (GRC) Software Repository.

Gas Turbine Engines↗

NASA NTRS1996

Conversion-Integration of MSFC Nonlinear Signal Diagnostic Analysis Algorithms for Realtime Execution of MSFC's MPP Prototype System

NASA's advanced propulsion system Small Scale Magnetic Disturbances/Advanced Technology Development (SSME/ATD) has been undergoing extensive flight certification and developmental testing, which involves large numbers of health monitoring measurements. To enhance engine safety and reliability, detailed analysis and evaluation of the measurement signals are mandatory to assess its dynamic characteristics and operational condition. Efficient and reliable signal detection techniques will reduce the risk of catastrophic system failures and expedite the evaluation of both flight and ground test data, and thereby reduce launch turn-around time. During the development of SSME, ASRI participated in the research and development of several advanced non- linear signal diagnostic methods for health monitoring and failure prediction in turbomachinery components. However, due to the intensive computational requirement associated with such advanced analysis tasks, current SSME dynamic data analysis and diagnostic evaluation is performed off-line following flight or ground test with a typical diagnostic turnaround time of one to two days. The objective of MSFC's MPP Prototype System is to eliminate such 'diagnostic lag time' by achieving signal processing and analysis in real-time. Such an on-line diagnostic system can provide sufficient lead time to initiate corrective action and also to enable efficient scheduling of inspection, maintenance and repair activities. The major objective of this project was to convert and implement a number of advanced nonlinear diagnostic DSP algorithms in a format consistent with that required for integration into the Vanderbilt Multigraph Architecture (MGA) Model Based Programming environment. This effort will allow the real-time execution of these algorithms using the MSFC MPP Prototype System. ASRI has completed the software conversion and integration of a sequence of nonlinear signal analysis techniques specified in the SOW for real-time execution on MSFC's MPP Prototype. This report documents and summarizes the results of the contract tasks; provides the complete computer source code; including all FORTRAN/C Utilities; and all other utilities/supporting software libraries that are required for operation.

Jong, Jen-Yi↗

NASA NTRS2004

Automatic Generation of Algorithms for the Statistical Analysis of Planetary Nebulae Images

Analyzing data sets collected in experiments or by observations is a Core scientific activity. Typically, experimentd and observational data are &aught with uncertainty, and the analysis is based on a statistical model of the conjectured underlying processes, The large data volumes collected by modern instruments make computer support indispensible for this. Consequently, scientists spend significant amounts of their time with the development and refinement of the data analysis programs. AutoBayes [GF+02, FS03] is a fully automatic synthesis system for generating statistical data analysis programs. Externally, it looks like a compiler: it takes an abstract problem specification and translates it into executable code. Its input is a concise description of a data analysis problem in the form of a statistical model as shown in Figure 1; its output is optimized and fully documented C/C++ code which can be linked dynamically into the Matlab and Octave environments. Internally, however, it is quite different: AutoBayes derives a customized algorithm implementing the given model using a schema-based process, and then further refines and optimizes the algorithm into code. A schema is a parameterized code template with associated semantic constraints which define and restrict the template s applicability. The schema parameters are instantiated in a problem-specific way during synthesis as AutoBayes checks the constraints against the original model or, recursively, against emerging sub-problems. AutoBayes schema library contains problem decomposition operators (which are justified by theorems in a formal logic in the domain of Bayesian networks) as well as machine learning algorithms (e.g., EM, k-Means) and nu- meric optimization methods (e.g., Nelder-Mead simplex, conjugate gradient). AutoBayes augments this schema-based approach by symbolic computation to derive closed-form solutions whenever possible. This is a major advantage over other statistical data analysis systems which use numerical approximations even in cases where closed-form solutions exist. AutoBayes is implemented in Prolog and comprises approximately 75.000 lines of code. In this paper, we take one typical scientific data analysis problem-analyzing planetary nebulae images taken by the Hubble Space Telescope-and show how AutoBayes can be used to automate the implementation of the necessary anal- ysis programs. We initially follow the analysis described by Knuth and Hajian [KHO2] and use AutoBayes to derive code for the published models. We show the details of the code derivation process, including the symbolic computations and automatic integration of library procedures, and compare the results of the automatically generated and manually implemented code. We then go beyond the original analysis and use AutoBayes to derive code for a simple image segmentation procedure based on a mixture model which can be used to automate a manual preproceesing step. Finally, we combine the original approach with the simple segmentation which yields a more detailed analysis. This also demonstrates that AutoBayes makes it easy to combine different aspects of data analysis.

Fischer, Bernd↗

NASA NTRS1975

Scanning NASTRAN output data for maximum and minimum values

A computer program called NASCAN (NASTRAN scan) is described. NASCAN enables users to scan lengthy NASTRAN output files for maximum and minimum values in easy user oriented categories. Areas of high stress or deflections in any of the NASTRAN rigid formats are quickly detected and listed out for project documentations. The NASTRAN model is then revised if necessary by updating an input file tape which is processed through the NASTRAN program.

Walker, D. C.↗

NASA NTRS1995

NASA Langley scientific and technical information output: 1994, volume 1

This document is a compilation of the scientific and technical information that the Langley Research Center has produced during the calendar year 1994. Included are citations for Formal Reports, High-Numbered Conference Publications, High-Numbered Technical Memorandums, Contractor Reports, Journal Articles and Other Publications, Meeting Presentations, Computer Programs, Tech Briefs, and Patents.

Phillips, Marilou S.↗

NASA NTRS1995

NASA Langley Scientific and Technical Information Output: 1994

Phillips, Marilou S.↗

NASA NTRS2003

Principles for Integrating Mars Analog Science, Operations, and Technology Research

During the Apollo program, the scientific community and NASA used terrestrial analog sites for understanding planetary features and for training astronauts to be scientists. Human factors studies (Harrison, Clearwater, & McKay 1991; Stuster 1996) have focused on the effects of isolation in extreme environments. More recently, with the advent of wireless computing, we have prototyped advanced EVA technologies for navigation, scheduling, and science data logging (Clancey 2002b; Clancey et al., in press). Combining these interests in a single expedition enables tremendous synergy and authenticity, as pioneered by Pascal Lee's Haughton-Mars Project (Lee 2001; Clancey 2000a) and the Mars Society s research stations on a crater rim on Devon Island in the High Canadian Arctic (Clancey 2000b; 2001b) and the Morrison Formation of southeast Utah (Clancey 2002a). Based on this experience, the following principles are proposed for conducting an integrated science, operations, and technology research program at analog sites: 1) Authentic work; 2) PI-based projects; 3) Unencumbered baseline studies; 4) Closed simulations; and 5) Observation and documentation. Following these principles, we have been integrating field science, operations research, and technology development at analog sites on Devon Island and in Utah over the past five years. Analytic methods include work practice simulation (Clancey 2002c; Sierhuis et a]., 2000a;b), by which the interaction of human behavior, facilities, geography, tools, and procedures are formalized in computer models. These models are then converted into the runtime EVA system we call mobile agents (Clancey 2002b; Clancey et al., in press). Furthermore, we have found that the Apollo Lunar Surface Journal (Jones, 1999) provides a vast repository or understanding astronaut and CapCom interactions, serving as a baseline for Mars operations and quickly highlighting opportunities for computer automation (Clancey, in press).

Clancey, William J.↗