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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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JSAC is a Java implementation of the Seismic Analysis Code (SAC2000, https://github.com/LLNL/SAC2000). It is intended to bring the most commonly used features of SAC2000 up to date with modern standards, support parallelized computation where possible, and implement improvements in algorithms and numerics.
SAND2025-11464O TInCuP (Tag Invoked Customization Points) is a modern, header-only C++20 library that addresses the boilerplate problem in tag invoke based customization points. It provides comprehensive code generation and verification tools. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. Here we extensively explore the shortcomings for describing electron–electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.
FleCSI is a compile-time configurable C++ framework designed to support multi-physics application development. As such, FleCSI attempts to provide a very general set of infrastructure design patterns that can be specialized and extended to suit the needs of a broad variety of solver and data requirements. This means that FleCSI is potentially useful to many different ECP projects. Current support includes multidimensional mesh topology, mesh geometry, and mesh adjacency information, n-dimensional hashed-tree data structures, graph partitioning interfaces, and dependency closures (to identify data dependencies between distributed-memory address spaces). FleCSI introduces a functional programming model with control, execution, and data abstractions that are consistent with state-of-the-art task-based runtimes such as Legion and Charm++. The model also provides support for fine-grained, data-parallel execution with backend support for runtimes such as OpenMP and C++17. The FleCSI abstraction layer provides the developer with insulation from the underlying runtimes, while allowing support for multiple runtime systems, including conventional models like asynchronous MPI. The intent is to give developers a concrete set of user-friendly programming tools that can be used now, while allowing flexibility in choosing runtime implementations and optimizations that can be applied to architectures and runtimes that arise in the future. This project is essential to the ECP Ristra Next-Generation Code project, part of ASC ATDM, because it provides a hierarchically parallel programming model that is consistent with the design of modern system architectures, but which allows for the straightforward expression of algorithmic parallelism in a portably performant manner.
DARMA (Distributed Asynchronous Resilient Models for Applications) is a runtime library developed as part of the the Sandia ATDM (Advanced Technology Development and Mitigation) program. DARMA supports applications within 2.2.5.03 ADNN03-ASC ATDM SNL Application, which includes a number of applications featuring dynamic physics which requires load balancing and asynchronous communication for high performance. We have implemented a modern C++ programming model that can enable dynamic, asynchronous communication on top of existing data structures from a serial or MPI code. DARMA development has occurred in parallel with a verification milestone for ATDM in FY18. For FY19, DARMA will impact ATDM by enabling the performance benefits of a dynamic runtime through only incremental changes to existing verified MPI codes. The results presented here demonstrate the DARMA development process for an MPI mini-app, showing a 3-4x improvement in performance for a challenging problem relative to the parent MPI code and coming within 25 percent of the theoretically optimal performance achievable from a perfect, fine-grained load balancer for most cases.
Computational physics is an important part of the overall investment in National Security Science at LANL. Computational physics is the study and implementation of numerical analysis to solve problems in physics for which a quantitative theory already exists. Historically, computational physics was the first application of modern computers in science. There are three key elements to computational physics: mathematical models of physical phenomena and conservation equations, computer codes that implement these models, and computer platforms that execute the code instructions and manipulate the data.
The paper examines the application of a 26, 156-lb thrust engine (which is 30 percent more thrust than the short-lift dry rating on the F402-RR-406 Pegasus engine) to an AV-8B aircraft. This modern engine has 30 percent more thrust than the F402-RR-406 Pegasus engine with no increase in engine weight; the weight is assumed to be constant for both engines. The paper focuses on the benefit to the AV-8B in increasing short takeoff gross weight and vertical landing weight. A second comparison is made between the bigger engine with the existing thrust-versus-SFC curve, and a 10 percent lower SFC curve. The notion of a modern engine with 10 percent lower SFC and 30 percent more thrust for the same size and weight is presented as a hypothesis, and is not supported by discussing engine technology. There are no engine data or technical discussion as to how the modern engine is constructed or which manufacturer could build it. The performance estimates are generated by ACSYNT, a NASA developed computer code that is available to U.S. industry and has been reported on in a number of other publications.
This paper proposes a new approach to force balance structural optimization featuring a computational experiment design. Currently, this multi-dimensional design process requires the designer to perform a simplification by executing parameter studies on a small subset of design variables. This one-factor-at-a-time approach varies a single variable while holding all others at a constant level. Consequently, subtle interactions among the design variables, which can be exploited to achieve the design objectives, are undetected. The proposed method combines Modern Design of Experiments techniques to direct the exploration of the multi-dimensional design space, and a finite element analysis code to generate the experimental data. To efficiently search for an optimum combination of design variables and minimize the computational resources, a sequential design strategy was employed. Experimental results from the optimization of a non-traditional force balance measurement section are presented. An approach to overcome the unique problems associated with the simultaneous optimization of multiple response criteria is described. A quantitative single-point design procedure that reflects the designer's subjective impression of the relative importance of various design objectives, and a graphical multi-response optimization procedure that provides further insights into available tradeoffs among competing design objectives are illustrated. The proposed method enhances the intuition and experience of the designer by providing new perspectives on the relationships between the design variables and the competing design objectives providing a systematic foundation for advancements in structural design.
A simulation of a ground based Ultra-Violet Differential Absorption Lidar (UV-DIAL) receiver system was performed under realistic daytime conditions to understand how range and lidar performance can be improved for a given UV pulse laser energy. Calculations were also performed for an aerosol channel transmitting at 3 W. The lidar receiver simulation studies were optimized for the purpose of tropospheric ozone measurements. The transmitted lidar UV measurements were from 285 to 295 nm and the aerosol channel was 527-nm. The calculations are based on atmospheric transmission given by the HITRAN database and the Modern Era Retrospective Analysis for Research and Applications (MERRA) meteorological data. The aerosol attenuation is estimated using both the BACKSCAT 4.0 code as well as data collected during the CALIPSO mission. The lidar performance is estimated for both diffuseirradiance free cases corresponding to nighttime operation as well as the daytime diffuse scattered radiation component based on previously reported experimental data. This analysis presets calculations of the UV-DIAL receiver ozone and aerosol measurement range as a function of sky irradiance, filter bandwidth and laser transmitted UV and 527-nm energy
This project aims to raise the SAM code's technical and commercial maturity level to enable the Kairos Power ("Kairos") to use SAM to support its KP-FHR design analysis and licensing application. Argonne National Laboratory ("Argonne") has actively developed and maintained SAM, a modern system-level analysis tool for advanced nonlight water reactors safety analysis. Kairos is currently actively pursuing development of an FHR design and associated technology, and consequently requires a pedigreed safety analysis tool. The purpose of this project is to increase the maturity of the SAM code for the modeling and simulation of the KP-FHR design, thus enabling its use in safety analyses that support licensing application. Argonne will primarily be responsible for software design, development, and testing; while Kairos will be responsible for software requirements, assessment of software capabilities, needs, gaps, and priorities, and development of proprietary models. The research and development activities for the joint SAM development project include: a series of identification and prioritization studies on design characteristics, event sequences, relevant phenomena, and software capabilities; SAM capability enhancements for specific KP-FHR systems and components; performing code verification and validations; integrating uncertainty quantification (UQ), model calibration, and sensitivity analysis (SA) techniques in safety analyses; and raising the software quality rigor level for commercial-grade applications.
In modern Machine Learning, model training is an iterative, experimental process that can consume enormous computation resources and developer time. To aid in that process, experienced model developers log and visualize program variables during training runs. Exhaustive logging of all variables is infeasible, so developers are left to choose between slowing down training via extensive conservative logging, or letting training run fast via minimalist optimistic logging that may omit key information. As a compromise, optimistic logging can be accompanied by program checkpoints; this allows developers to add log statements post-hoc, and "replay" desired log statements from checkpoint---a process we refer to as hindsight logging. Unfortunately, hindsight logging raises tricky problems in data management and software engineering. Done poorly, hindsight logging can waste resources and generate technical debt embodied in multiple variants of training code. In this paper, we present methodologies for efficient and effective logging practices for model training, with a focus on techniques for hindsight logging. Our goal is for experienced model developers to learn and adopt these practices. To make this easier, we provide an open-source suite of tools for Fast Low-Overhead Recovery (flor) that embodies our design across three tasks: (i) efficient background logging in Python, (ii) adaptive periodic checkpointing, and (iii) an instrumentation library that codifies hindsight logging for efficient and automatic record-replay of model-training. Model developers can use each flor tool separately as they see fit, or they can use flor in hands-free mode, entrusting it to instrument their code end-to-end for efficient record-replay. Our solutions leverage techniques from physiological transaction logs and recovery in database systems. Evaluations on modern ML benchmarks demonstrate that flor can produce fast checkpointing with small user-specifiable overheads (e.g. 7%), and still provide hindsight log replay times orders of magnitude faster than restarting training from scratch.
The White Dwarf Evolution Code (WDEC), written in Fortran, makes models of white dwarf stars. It is fast, versatile, and includes the latest physics. The code evolves hot (~100,000 K) input models down to a chosen effective temperature by relaxing the models to be solutions of the equations of stellar structure. Here, the code can also be used to obtain g-mode oscillation modes for the models. WDEC has a long history going back to the late 1960s. Over the years, it has been updated and re-packaged for modern computer architectures and has specifically been used in computationally intensive asteroseismic fitting. Generations of white dwarf astronomers and dozens of publications have made use of the WDEC, although the last true instrument paper is the original one, published in 1975. This paper discusses the history of the code, necessary to understand why it works the way it does, details the physics and features in the code today, and points the reader to where to find the code and a user guide.
In this paper, HAYNES® 282® alloy (282® alloy) properties, microstructure, high temperature oxidation resistance, weldability, and American Society of Mechanical Engineers (ASME) code case highlights are reviewed. The long term performance of high temperature, high strength, creep resistant alloys is critical to the success of supercritical carbon dioxide equipment. Several modern power generation technologies require alloys that can operate continuously at or above 700oC. 282® alloy is a precipitation strengthened nickel based super alloy that meets these requirements. The results of 282® alloy research reviewed in this paper include longterm cyclic oxidation behavior in air and sCO2, independent research and validation of 100k hour creep life, and successful welding of the alloy in the age hardened condition. The latter is critical for joining of hardened components (flanges, piping, heat exchanger internal, etc.) and field repair. Several highlights from the code case for this ASMEapproved material are also presented.
Gravitational waves (GWs) exhibit wave-optics effects when their wavelength is comparable to the scale of the gravitational lens. This may occur in lensing from galactic subhalos in GWs emitted by binary black-hole mergers and is gaining interest as a novel probe of dark matter. Predictions for observables in these cases ultimately rely on evaluating a Fresnel integral that quantifies the effect of lensing on the amplitude of a GW at a given frequency. However, numerical evaluation of this Fresnel integral is tricky, and several algorithms and publicly available codes that implement it have been developed. Here, we show that the dependence of this integral on the lens position can be written as a two-dimensional Fourier transform. Modern FFT techniques then enable rapid evaluation at all-sky positions simultaneously for general lenses without symmetry. Vectorization of FFT routines allows for derivatives with respect to model parameters to be obtained with only incremental additional computational cost. If the lens is axisymmetric, further speedups can be achieved with recently developed techniques for nonuniform fast Hankel transforms. To demonstrate, we make available Fresnel Integral Optimization with Nonuniform Transforms (fiona), an efficient and accurate code that is significantly faster than current methods for dense source grids, reaching 2 orders of magnitude speedups for ∼10 6 GW-emitting points. As part of FIONA , we developed code that provides vectorized nonuniform fast Hankel transforms that may have other uses (e.g., calculation of cosmological two-point correlation functions) beyond those considered here.
This report presents a method for running a dynamic legacy inlet simulation in concert with another dynamic simulation that uses a graphical interface. The legacy code, NASA's LArge Perturbation INlet (LAPIN) model, was coded using the FORTRAN 77 (The Portland Group, Lake Oswego, OR) programming language to run in a command shell similar to other applications that used the Microsoft Disk Operating System (MS-DOS) (Microsoft Corporation, Redmond, WA). Simulink (MathWorks, Natick, MA) is a dynamic simulation that runs on a modern graphical operating system. The product of this work has both simulations, LAPIN and Simulink, running synchronously on the same computer with periodic data exchanges. Implementing the method described in this paper avoided extensive changes to the legacy code and preserved its basic operating procedure. This paper presents a novel method that promotes inter-task data communication between the synchronously running processes.
Many scientific disciplines rely on computational methods for data analysis, model generation, and prediction. Implementing these methods is often accomplished by researchers with domain expertise but without formal training in software engineering or computer science. This arrangement has led to underappreciation of sustainability and maintainability of scientific software tools developed in academic environments. Some software tools have avoided this fate, including the scientific library Rosetta. We use this software and its community as a case study to show how modern software development can be accomplished successfully, irrespective of subject area. Rosetta is one of the largest software suites for macromolecular modeling, with 3.1 million lines of code and many state-of-the-art applications. Since the mid 1990s, the software has been developed collaboratively by the RosettaCommons, a community of academics from over 60 institutions worldwide with diverse backgrounds including chemistry, biology, physiology, physics, engineering, mathematics, and computer science. Developing this software suite has provided us with more than two decades of experience in how to effectively develop advanced scientific software in a global community with hundreds of contributors. Here we illustrate the functioning of this development community by addressing technical aspects (like version control, testing, and maintenance), community-building strategies, diversity efforts, software dissemination, and user support. We demonstrate how modern computational research can thrive in a distributed collaborative community. The practices described here are independent of subject area and can be readily adopted by other software development communities
This paper describes the use of formally designed experiments to aid in the error analysis of a computational experiment. A method is described by which the underlying code is approximated with relatively low-order polynomial graduating functions represented by truncated Taylor series approximations to the true underlying response function. A resource-minimal approach is outlined by which such graduating functions can be estimated from a minimum number of case runs of the underlying computational code. Certain practical considerations are discussed, including ways and means of coping with high-order response functions. The distributional properties of prediction residuals are presented and discussed. A practical method is presented for quantifying that component of the prediction uncertainty of a computational code that can be attributed to imperfect knowledge of independent variable levels. This method is illustrated with a recent assessment of uncertainty in computational estimates of Space Shuttle thermal and structural reentry loads attributable to ice and foam debris impact on ascent.
The analysis of plasma wakefield acceleration experimental measurements, particularly in the characterization of photons emitted through the betatron radiation mechanism, requires the development of accurate numerical models. These computational models are crucial for supporting modern instrumentation designed to measure the single-shot, double-differential angular-energy radiation spectra resulting from interactions between beams and plasmas. Motivated by the needs of such applications, this paper presents detailed numerical models of betatron radiation generated in beam-plasma acceleration experiments. These models are based on the integration of the Liénard-Wiechert (LW) potentials, applied to computed particle trajectories. The particle trajectories are generated using three distinct methods: first, by tracking particles through idealized fields in the blowout regime of PWFA; second, by obtaining trajectories using the fast quasistatic particle-in-cell (PIC) code quickpic; and third, obtaining trajectories from the fully self-consistent PIC code osiris. To ensure the accuracy and reliability of these models, the paper includes various benchmark tests using analytical expressions, as well as employing the PIC code epoch, which takes an alternative approach by using a Monte Carlo quantum electrodynamics (QED)-based radiation model. Additionally, the paper presents simulations of the expected experimental betatron radiation spectra, taking into account parameters relevant to PWFA and plasma photocathode experiments at the SLAC FACET-II facility.