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DOE OSTI2014

RELAP-7 Numerical Stabilization: Entropy Viscosity Method

The RELAP-7 code is the next generation nuclear reactor system safety analysis code being developed at the Idaho National Laboratory (INL). The code is based on the INL's modern scientific software development framework, MOOSE (Multi-Physics Object Oriented Simulation Environment). The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical integration methods, and physical models. The end result will be a reactor systems analysis capability that retains and improves upon RELAP5's capability and extends the analysis capability for all reactor system simulation scenarios. RELAP-7 utilizes a single phase and a novel seven-equation two-phase flow models as described in the RELAP-7 Theory Manual (INL/EXT-14-31366). The basic equation systems are hyperbolic, which generally require some type of stabilization (or artificial viscosity) to capture nonlinear discontinuities and to suppress advection-caused oscillations. This report documents one of the available options for this stabilization in RELAP-7 -- a new and novel approach known as the entropy viscosity method. Because the code is an ongoing development effort in which the physical sub models, numerics, and coding are evolving, so too must the specific details of the entropy viscosity stabilization method. Here the fundamentals of the method in their current state are presented.

42 ENGINEERING↗

DOE OSTI2014

Performance Engineering Research Institute SciDAC-2 Enabling Technologies Institute Final Report

Enhancing the performance of SciDAC applications on petascale systems has high priority within DOE SC. As we look to the future, achieving expected levels of performance on high-end com-puting (HEC) systems is growing ever more challenging due to enormous scale, increasing archi-tectural complexity, and increasing application complexity. To address these challenges, PERI has implemented a unified, tripartite research plan encompassing: (1) performance modeling and prediction; (2) automatic performance tuning; and (3) performance engineering of high profile applications. The PERI performance modeling and prediction activity is developing and refining performance models, significantly reducing the cost of collecting the data upon which the models are based, and increasing model fidelity, speed and generality. Our primary research activity is automatic tuning (autotuning) of scientific software. This activity is spurred by the strong user preference for automatic tools and is based on previous successful activities such as ATLAS, which has automatically tuned components of the LAPACK linear algebra library, and other re-cent work on autotuning domain-specific libraries. Our third major component is application en-gagement, to which we are devoting approximately 30% of our effort to work directly with Sci-DAC-2 applications. This last activity not only helps DOE scientists meet their near-term per-formance goals, but also helps keep PERI research focused on the real challenges facing DOE computational scientists as they enter the Petascale Era.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

RELAP-7 Closure Correlations

The RELAP-7 code is the next generation nuclear reactor system safety analysis code being developed at the Idaho National Laboratory (INL). The code is based on the INL’s modern scientific software development framework, MOOSE (Multi-Physics Object Oriented Simulation Environment). The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical integration methods, and physical models. The end result will be a reactor systems analysis capability that retains and improves upon RELAP5’s and TRACE’s capabilities and extends their analysis capabilities for all reactor system simulation scenarios. The RELAP-7 code utilizes the well-posed 7-equation two-phase flow model for compressible two-phase flow. Closure models used in the TRACE code has been reviewed and selected to reflect the progress made during the past decades and provide a basis for the colure correlations implemented in the RELAP-7 code. This document provides a summary on the closure correlations that are currently implemented in the RELAP-7 code. The closure correlations include sub-grid models that describe interactions between the fluids and the flow channel, and interactions between the two phases.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2018

An Overview of the Computational Physics and Methods Group at Los Alamos National Laboratory

CCS Division was formed to strengthen the visibility and impact of computer science and computational physics research on strategic directions for the Laboratory. Both computer science and computational science are now central to scientific discovery and innovation. They have become indispensable tools for all other scientific missions at the Laboratory. CCS Division forms a bridge between external partners and Laboratory programs, bringing new ideas and technologies to bear on today’s important problems and attracting high-quality technical staff members to the Laboratory. The Computational Physics and Methods Group CCS-2 conducts methods research and develops scientific software aimed at the latest and emerging HPC systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

The Determination of Radiation Hardness of Semiconductor Materials and Devices with Ion Beams

lon accelerator based techniques provide unique tools to gain insight into the phenomena underlying the formation of defects induced by energetic particles in semiconductor materials and their effects on the electronic features of the device. In recognition of the potential of these techniques, with the aim of enhancing the understanding of the mechanisms underlying the degradation of the performances of semiconductor devices induced by ionizing radiation, the IAEA established a Research Project, coordinated by the Physics Section (CRP F11016) entitled "Utilization of ion accelerators for studying and modelling of radiation induced defects in semiconductors and insulators" at the end of 2011. The objective of this IAEA Coordinated Research Project (CRP) was to enhance the capabilities of the interested Member States by facilitating their collective efforts to use accelerator-based ion irradiation of electronic materials in conjunction with available advanced characterization techniques to gain a deeper understanding of how different types of radiation influences the electronic properties of materials and devices, leading to an improved radiation hardness. A dynamic and productive research was stimulated by this CRP among collaborating partners, resulting in publications in scientific journals [CRP2016], educational and scientific software packages [W8, Forneris2014], and a number of collaborations among the participating research groups. Two of the most significant outcomes of this project are i) the experimental protocol, which rationalizes the use of the many existing characterization techniques adopted to investigate radiation effects in semiconductor devices and ii) the relevant theoretical approach to interpret the experimental data [Vittone2016 and references therein]. This publication integrates output of research articles published by the partners of the CRP and is aimed to provide an exhaustive description of the experimental protocol, the theoretical model with the relevant limits of application, the data analysis procedure, and the physical observables which can be effectively measured and which can be used for assessment of the radiation hardness of semiconductor devices. The intended audience of this report includes all those professionals and technologists working in ion beam functional analysis of semiconductor materials, solid-state physicists and engineers involved in the design of electronic devices working in radiation harsh environments.

36 MATERIALS SCIENCE↗

DOE OSTI2018

RELAP-7 User's Guide

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

The Power and Energy Storage Systems Toolbox–PSTess (V1.0)

This document describes the Power and Energy Storage Systems Toolbox for MATLAB, abbreviated as PSTess. This computing package is a fork of the Power Systems Toolbox (PST). PST was originally developed at Rensselaer Polytechnic Institute (RPI) and later upgraded by Dr. Graham Rogers at Cherry Tree Scientific Software. While PSTess shares a common lineage with PST Version 3.0, it is a substantially different application. This document supplements the main PST manual by describing the features and models that are unique to PSTess. As the name implies, the main distinguishing characteristic of PSTess is its ability to model inverter-based energy storage systems (ESS). The model that enables this is called ess.m , and it serves the dual role of representing ESS operational constraints and the generator/converter interface. As in the WECC REGC_A model, the generator/converter interface is modeled as a controllable current source with the ability to modulate both real and reactive current. The model ess.m permits four-quadrant modulation, which allows it to represent a wide variety of inverter-based resources beyond energy storage when paired with an appropriate supplemental control model. Examples include utility-scale photovoltaic (PV) power plants, Type 4 wind plants, and static synchronous compensators (STATCOM). This capability is especially useful for modeling hybrid plants that combine energy storage with renewable resources or FACTS devices.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

The Applicability of Unit Systems to High-Performance Computing Applications

Dimensional analysis is a key technique used to verify the soundness of scientific models. Most experts agree that engineering and scientific software would be made more reliable by integrating dimensional analysis in their type system. We explored how High Performance Computing (HPC) applications could integrate compile-time dimensional analysis. We started by investigating various implementation of unit systems for C++. Eventually, selecting the latest (and most advanced) one to apply to our test codes. We worked with code of increasing complexity, from a projectile trajectory calculation to the proxy-application Lulesh. This included our code, Springs-3D, which focuses on demonstrating language features while performing simple physic computations. Finally, our main contribution is a source-code analysis which extracts constraints on the dimension of all variables, functions, and constants in an application. This resulting system of equations is solved using the dimensions of a few of these objects. This analysis has the potential to greatly reduce the time spent performing dimensional analysis when refactoring application to use a representation of units.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Machine Learning-Driven Conservative-to-Primitive Conversion in Hybrid Piecewise Polytropic and Tabulated Equations of State

We present a novel machine learning (ML)-based method to accelerate conservative-to-primitive inversion, focusing on hybrid piecewise polytropic and tabulated equations of state. Traditional root-finding techniques are computationally expensive, particularly for large-scale relativistic hydrodynamics simulations. To address this, we employ feedforward neural networks (NNC2PS and NNC2PL), trained in PyTorch (2.0+) and optimized for GPU inference using NVIDIA TensorRT (8.4.1), achieving significant speedups with minimal accuracy loss. The NNC2PS model achieves 𝐿 1 and 𝐿 ∞ errors of 4.54 × 10 −7 and 3.44 × 10−6, respectively, while the NNC2PL model exhibits even lower error values. TensorRT optimization with mixed-precision deployment substantially accelerates performance compared to traditional root-finding methods. Specifically, the mixed-precision TensorRT engine for NNC2PS achieves inference speeds approximately 400 times faster than a traditional single-threaded CPU implementation for a dataset size of 1,000,000 points. Ideal parallelization across an entire compute node in the Delta supercomputer (dual AMD 64-core 2.45 GHz Milan processors and 8 NVIDIA A100 GPUs with 40 GB HBM2 RAM and NVLink) predicts a 25-fold speedup for TensorRT over an optimally parallelized numerical method when processing 8 million data points. Moreover, the ML method exhibits sub-linear scaling with increasing dataset sizes. We release the scientific software developed, enabling further validation and extension of our findings. By exploiting the underlying symmetries within the equation of state, these findings highlight the potential of ML, combined with GPU optimization and model quantization, to accelerate conservative-to-primitive inversion in relativistic hydrodynamics simulations.

conservative-to-primitive conversion↗

DOE OSTI2018

nbodykit: An Open-source, Massively Parallel Toolkit for Large-scale Structure

We present nbodykit, an open-source, massively parallel Python toolkit for analyzing large-scale structure (LSS) data. Using Python bindings of the Message Passing Interface, we provide parallel implementations of many commonly used algorithms in LSS. nbodykit is both an interactive and scalable piece of scientific software, performing well in a supercomputing environment while still taking advantage of the interactive tools provided by the Python ecosystem. Existing functionality includes estimators of the power spectrum, two- and three-point correlation functions, a friends-of-friends grouping algorithm, mock catalog creation via the halo occupation distribution technique, and approximate N-body simulations via the FastPM scheme. The package also provides a set of distributed data containers, insulated from the algorithms themselves, that enables nbodykit to provide a unified treatment of both simulation and observational data sets. nbodykit can be easily deployed in a high-performance computing environment, overcoming some of the traditional difficulties of using Python on supercomputers. We provide performance benchmarks illustrating the scalability of the software. The modular, component-based approach of nbodykit allows researchers to easily build complex applications using its tools. The package is extensively documented at http://nbodykit.readthedocs.io, which also includes an interactive set of example recipes for new users to explore. As open-source software, we hope nbodykit provides a common framework for the community to use and develop in confronting the analysis challenges of future LSS surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Preferred Practices Through a Project Template

In the realm of scientific software development, adherence to best practices is often advocated. However, implementing these can be challenging due to differing opinions. Certain aspects, such as software licenses and naming conventions, are typically left to the discretion of the development team. Our team has established a set of preferred practices, informed by, but not limited to, widely accepted best practices. These preferred practices are derived from our understanding of the specific contexts and user needs we cater to. To facilitate the dissemination of these practices among our team and foster standardization with collaborating domain scientists, we have created a project template for Python projects. This template serves as a platform for discussing the implementation of various decisions. This paper will succinctly delineate the components that constitute an effective project template and elucidate the advantages of consolidating preferred practices in such a manner.

Zhang, Chen↗

DOE OSTI2025

ADEPT: A Pedagogical Framework for Integrating Agentic AI with Deterministic Scientific Workflows

The integration of Large Language Models (LLMs) into scientific research promises to accelerate discovery, yet a significant gap remains between the dynamic reasoning of Artificial Intelligence (AI) agents and the static, deterministic nature of canonical scientific workflows. This paper introduces ADEPT (Agentic Discovery and Exploration Platform for Tools), a reference architecture and pedagogical framework explicitly designed to bridge this gap. ADEPT's primary mission is to provide a transparent, "glass-box" environment where researchers and engineers can learn to effectively wrap established scientific software (e.g., BLAST, Nextflow pipelines) and compose it into reliable, agent-driven workflows. We describe its modular, multi-server architecture, which leverages the Model Context Protocol (MCP) for tool serving, LangGraph for robust agentic orchestration, and a secure nsjail-based sandbox for safe code execution. By prioritizing architectural clarity, safety, and modularity, ADEPT serves as an extensible blueprint for building trustworthy AI-augmented systems and fosters the collaborative development necessary to responsibly employ agentic AI for science. We provide practical examples of how to adapt and extend this framework, highlighting its utility in workforce development and AI-readiness capabilities across research and development projects.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

A status report on the analysis of the NOAA-9 SBUV/2 sweep mode solar irradiance data

Monitoring of the near ultraviolet (UV) solar irradiance is important because the solar UV radiation is the primary energy source in the upper atmosphere. The solar irradiance at wavelengths shortward of roughly 300 nm heats the stratosphere via photodissociation of ozone in the Hartley bands. Shortward of 242 nm the solar UV flux photodissociates O2, which is then available for ozone formation. Upper stratosphere ozone variations coincident with UV solar rotational modulation have been previously reported (Gille et al., 1984). Clearly, short and long term solar irradiance observations are necessary to separate solar-forced ozone variations from anthropogenic changes. The SBUV/2 instrument onboard the NOAA-9 spacecraft has made daily measurements of the solar spectral irradiance at approximately 0.15 nm intervals in the wavelength region 160-405 nm at 1 nm resolution since March 1985. These data are not needed to determine the terrestrial ozone overburden or altitude profile, and hence are not utilized in the NOAA Operational Ozone Product System (OOPS). Therefore, assisted by the ST System Corporation, NASA has developed a scientific software system to process the solar sweep mode data from the NOAA-9 instrument. This software will also be used to process the sweep mode solar irradiance data from the NOAA-11 and later SBUV/2 instruments. An overview of the software system and a brief discussion of analysis findings to date are provided. Several outstanding concerns/problems are also presented.

Cebula, R. P.↗

NASA NTRS1996

US Participation in the GOME and SCIAMACHY Projects

The research performed during this reporting period includes development and maintenance of scientific software for the GOME retrieval algorithms, consultation on operational software development for GOME, further sensitivity and instrument studies to help finalize the definition of the SCIAMACHY instrument, and consultation on optical and detector issues for both GOME and SCIAMACHY. The Global Ozone Monitoring Experiment was successfully launched on the ERS-2 satellite on April 20, 1995, during this reporting period, and is working in the expected fashion. The European Space Agency has made their selections from responses to the Announcement of Opportunity for GOME validation and science studies, part of the overall ERS AO. The Smithsonian Astrophysical Observatory (SAO) proposal has been selected. These proposals are primarily for access to the data; ESA does not provide research funding for the selected investigations. The SAO activities that are carried out as a result of selection by ESA are funded by the present grant, to the limit that can be accomplished at the present level of funding. SCIAMACHY is currently in Phase C/D. Instrument design is almost finalized and selection of infrared detectors from the initial production run has been made.

Chance, K. V.↗

NASA NTRS1996

U.S. Participation in the GOME and SCIAMACHY Projects

This report summarizes research done under NASA Grant NAGW-2541 from April 1, 1996 through March 31, 1997. The research performed during this reporting period includes development and maintenance of scientific software for the GOME retrieval algorithms, consultation on operational software development for GOME, consultation and development for SCIAMACHY near-real-time (NRT) and off-line (OL) data products, and development of infrared line-by-line atmospheric modeling and retrieval capability for SCIAMACHY. SAO also continues to participate in GOME validation studies, to the limit that can be accomplished at the present level of funding. The Global Ozone Monitoring Experiment was successfully launched on the ERS-2 satellite on April 20, 1995, and remains working in normal fashion. SCIAMACHY is currently in instrument characterization. The first two European ozone monitoring instruments (OMI), to fly on the Metop series of operational meteorological satellites being planned by Eumetsat, have been selected to be GOME-type instruments (the first, in fact, will be the refurbished GOME flight spare). K. Chance is the U.S. member of the OMI Users Advisory Group.

Chance, K. V.↗

NASA NTRS1998

US Participation in the GOME and SCIAMACHY Projects

This report summarizes research done under NASA Grant NAGW-2541 through September 30, 1997. The research performed under this grant includes development and maintenance of scientific software for the GOME retrieval algorithms, consultation on operational software development for GOME, sensitivity and instrument studies to define GOME and SCIAMACHY instruments, consultation on optical and detector issues for both GOME and SCIAMACHY, consultation and development for SCIAMACHY near-real-time (NRT) and off-line (OL) data products, and development of infrared line-by-line atmospheric modeling and retrieval capability for SCIAMACHY. The European Space Agency selected the SAO to participate in GOME validation and science studies, part of the overall ERS AO. This provided access to all GOME data; The SAO activities that are carried out as a result of selection by ESA were funded by the present grant. The Global Ozone Monitoring Experiment was successfully launched on the ERS- 2 satellite on April 20, 1995, and remains working in normal fashion. SCIAMACHY is currently scheduled for launch in early 2000. The first two European ozone monitoring instruments (OMI), to fly on the q series of operational meteorological satellites being planned by Eumetsat, have been selected to be GOME-type instruments (the first, in fact, will be the refurbished GOME flight spare). K. Chance is the U.S. member of the OMI Users Advisory Group.

Chance, K. V.↗

NASA NTRS1999

The Kalman Filter and High Performance Computing at NASA's Data Assimilation Office (DAO)

Atmospheric data assimilation is a method of combining actual observations with model simulations to produce a more accurate description of the earth system than the observations alone provide. The output of data assimilation, sometimes called "the analysis", are accurate regular, gridded datasets of observed and unobserved variables. This is used not only for weather forecasting but is becoming increasingly important for climate research. For example, these datasets may be used to assess retrospectively energy budgets or the effects of trace gases such as ozone. This allows researchers to understand processes driving weather and climate, which have important scientific and policy implications. The primary goal of the NASA's Data Assimilation Office (DAO) is to provide datasets for climate research and to support NASA satellite and aircraft missions. This presentation will: (1) describe ongoing work on the advanced Kalman/Lagrangian filter parallel algorithm for the assimilation of trace gases in the stratosphere; and (2) discuss the Kalman filter in relation to other presentations from the DAO on Four Dimensional Data Assimilation at this meeting. Although the designation "Kalman filter" is often used to describe the overarching work, the series of talks will show that the scientific software and the kind of parallelization techniques that are being developed at the DAO are very different depending on the type of problem being considered, the extent to which the problem is mission critical, and the degree of Software Engineering that has to be applied.

Lyster, Peter M.↗

NASA NTRS2000

General Purpose Fortran Program for Discrete-Ordinate-Method Radiative Transfer in Scattering and Emitting Layered Media: An Update of DISORT

This update reports a state-of-the-art discrete ordinate algorithm for monochromatic unpolarized radiative transfer in non-isothermal, vertically inhomogeneous, but horizontally homogeneous media. The physical processes included are Planckian thermal emission, scattering with arbitrary phase function, absorption, and surface bidirectional reflection. The system may be driven by parallel or isotropic diffuse radiation incident at the top boundary, as well as by internal thermal sources and thermal emission from the boundaries. Radiances, fluxes, and mean intensities are returned at user-specified angles and levels. DISORT has enjoyed considerable popularity in the atmospheric science and other communities since its introduction in 1988. Several new DISORT features are described in this update: intensity correction algorithms designed to compensate for the 8-M forward-peak scaling and obtain accurate intensities even in low orders of approximation; a more general surface bidirectional reflection option; and an exponential-linear approximation of the Planck function allowing more accurate solutions in the presence of large temperature gradients. DISORT has been designed to be an exemplar of good scientific software as well as a program of intrinsic utility. An extraordinary effort has been made to make it numerically well-conditioned, error-resistant, and user-friendly, and to take advantage of robust existing software tools. A thorough test suite is provided to verify the program both against published results, and for consistency where there are no published results. This careful attention to software design has been just as important in DISORT's popularity as its powerful algorithmic content.

Tsay, Si-Chee↗