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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

BEYONDPLANCK III. Commander3

We describe the computational infrastructure for end-to-end Bayesian cosmic microwave background (CMB) analysis implemented by the BeyondPlanck Collaboration. The code is called Commander3. It provides a statistically consistent framework for global analysis of CMB and microwave observations and may be useful for a wide range of legacy, current, and future experiments. The paper has three main goals. Firstly, we provide a high-level overview of the existing code base, aiming to guide readers who wish to extend and adapt the code according to their own needs or re-implement it from scratch in a different programming language. Secondly, we discuss some critical computational challenges that arise within any global CMB analysis framework, for instance in-memory compression of time-ordered data, fast Fourier transform optimization, and parallelization and load-balancing. Thirdly, we quantify the CPU and RAM requirements for the current BEYONDPLANCK analysis, finding that a total of 1.5 TB of RAM is required for efficient analysis and that the total cost of a full Gibbs sample for LFI is 170 CPU-hrs, including both low-level processing and high-level component separation, which is well within the capabilities of current low-cost computing facilities. The existing code base is made publicly available under a GNU General Public Library (GPL) license.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

A Scalable Online Monitoring System Based on Elasticsearch for Distributed Data Acquisition in Cms

The part of the CMS Data Acquisition (DAQ) system responsible for data readout and event building is a complex network of interdependent distributed applications. To ensure successful data taking, these programs have to be constantly monitored in order to facilitate the timeliness of necessary corrections in case of any deviation from specified behaviour. A large number of diverse monitoring data samples are periodically collected from multiple sources across the network. Monitoring data are kept in memory for online operations and optionally stored on disk for post-mortem analysis. We present a generic, reusable solution based on an open source NoSQL database, Elasticsearch, which is fully compatible and non-intrusive with respect to the existing system. The motivation is to benefit from an off the-shelf software to facilitate the development, maintenance and support efforts. Elasticsearch provides failover and data redundancy capabilities as well as a programming language independent JSON-over-HTTP interface. The possibility of horizontal scaling matches the requirements of a DAQ monitoring system. The data load from all sources is balanced by redistribution over an Elasticsearch cluster that can be hosted on a computer cloud. In order to achieve the necessary robustness and to validate the scalability of the approach the above monitoring solution currently runs in parallel with an existing in-house developed DAQ monitoring system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Application of performance portability solutions for GPUs and many-core CPUs to track reconstruction kernels

Next generation High-Energy Physics (HEP) experiments are presented with significant computational challenges, both in terms of data volume and processing power. Using compute accelerators, such as GPUs, is one of the promising ways to provide the necessary computational power to meet the challenge. The current programming models for compute accelerators often involve using architecture-specific programming languages promoted by the hardware vendors and hence limit the set of platforms that the code can run on. Developing software with platform restrictions is especially unfeasible for HEP communities as it takes significant effort to convert typical HEP algorithms into ones that are efficient for compute accelerators. Multiple performance portability solutions have recently emerged and provide an alternative path for using compute accelerators, which allow the code to be executed on hardware from different vendors. We apply several portability solutions, such as Kokkos, SYCL, C++17 std::execution::par, Alpaka, and OpenMP/OpenACC, on two mini-apps extracted from the mkFit project: p2z and p2r. These apps include basic kernels for a Kalman filter track fit, such as propagation and update of track parameters, for detectors at a fixed z or fixed r position, respectively. The two mini-apps explore different memory layout formats. We report on the development experience with different portability solutions, as well as their performance on GPUs and many-core CPUs, measured as the throughput of the kernels from different GPU and CPU vendors such as NVIDIA, AMD and Intel.

Kwok, Ka Hei Martin↗
DOE OSTI2014

Development of output user interface software to support analysis

Data processing software packages such as VSOP and MCNPX are softwares that has been scientifically proven and complete. The result of VSOP and MCNPX are huge and complex text files. In the analyze process, user need additional processing like Microsoft Excel to show informative result. This research develop an user interface software for output of VSOP and MCNPX. VSOP program output is used to support neutronic analysis and MCNPX program output is used to support burn-up analysis. Software development using iterative development methods which allow for revision and addition of features according to user needs. Processing time with this software 500 times faster than with conventional methods using Microsoft Excel. PYTHON is used as a programming language, because Python is available for all major operating systems: Windows, Linux/Unix, OS/2, Mac, Amiga, among others. Values that support neutronic analysis are k-eff, burn-up and mass Pu{sup 239} and Pu{sup 241}. Burn-up analysis used the mass inventory values of actinide (Thorium, Plutonium, Neptunium and Uranium). Values are visualized in graphical shape to support analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

A new development on measurement and control software of SANS BATAN spectrometer (SMARTer) in Serpong, Indonesia

In 2005, the main computer for data acquisition and control system of Small-angle Neutron Scattering (SANS) BATAN Spectrometer (SMARTer) was replaced since it halted to operate the spectrometer. According to this replacement, the new software for data acquisition and control system has been developed in-house. Visual Basic programming language is used in developing the software. In the last two years, many developments have been made both in the hardware and also the software to conduct the experiment is more effective and efficient. Lately, the previous motor controller card (ISA Card) was replaced with the programmable motor controller card (PCI Card) for driving one motor of position sensitive detector (PSD), eight motors of four collimators, and six motors of six pinhole discs. This new control system software makes all motors can be moved simultaneously, then it reduces significantly the consuming time of setting up the instrument before running the experiment. Along with that development, the new data acquisition software under MS Windows operating system is also developed to drive a beam stopper in X-Y directions as well as to read the equipment status such as position of the collimators and PSD, to acquire neutron counts on monitor and PSD detectors, and also to manage 12 samples position automatically. A timer object which is set in one second to read the equipment status via serial port of the computer (RS232C), and general purpose interface board (GPIB) for reading the total counts of each pixel of the PSD from histogram memory was used in this new software. The experiment result displayed in real time on the main window, and the data is saved in the special format for further data reduction and analysis. The new software has been implemented and performed for experiment using a preset count or preset time mode for absolute scattering intensity method.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Analysis of fluid fuel flow to the neutron kinetics on molten salt reactor FUJI-12

Molten Salt Reactor is a reactor are operating with molten salt fuel flowing. This condition interpret that the neutron kinetics of this reactor is affected by the flow rate of the fuel. This research analyze effect by the alteration velocity of the fuel by MSR type Fuji-12, with fuel composition LiF-BeF{sub 2}-ThF{sub 4}-{sup 233}UF{sub 4} respectively 71.78%-16%-11.86%-0.36%. Calculation process in this study is performed numerically by SOR and finite difference method use C programming language. Data of reactivity, neutron flux, and the macroscopic fission cross section for calculation process obtain from SRAC-CITATION (Standard thermal Reactor Analysis Code) and JENDL-4.0 data library. SRAC system designed and developed by JAEA (Japan Atomic Energy Agency). This study aims to observe the effect of the velocity of fuel salt to the power generated from neutron precursors at fourth year of reactor operate (last critical condition) with number of multiplication effective; 1.0155.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Hough transform method for track finding in center drift chamber

Hough transform is a global tracking method used which had been expected to be faster approach for tracking the circular pattern of electron moving in Center Drift Chamber (CDC), by transforming the point of hit into a circular curve. This paper present the implementation of hough transform method for the reconstruction of tracks in Center Drift Chamber (CDC) which have been generated by random number in C language programming. Result from implementation of this method shows higher peak of circle parameter value (xc,yc,rc) that indicate the similarity value of the parameter needed for circular track in CDC for charged particles in the region of CDC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction

We present pyflosic, an open-source, general-purpose python implementation of the Fermi–Löwdin orbital self-interaction correction (FLO-SIC), which is based on the python simulation of chemistry framework (pyscf) electronic structure and quantum chemistry code. Thanks to pyscf, pyflosic can be used with any kind of Gaussian-type basis set, various kinds of radial and angular quadrature grids, and all exchange-correlation functionals within the local density approximation, generalized-gradient approximation (GGA), and meta-GGA provided in the libxc and xcfun libraries. A central aspect of FLO-SIC is the Fermi-orbital descriptors, which are used to estimate the self-interaction correction. Importantly, they can be initialized automatically within pyflosic; they can also be optimized within pyflosic with an interface to the atomic simulation environment, a python library that provides a variety of powerful gradient-based algorithms for geometry optimization. Although pyflosic has already facilitated applications of FLO-SIC to chemical studies, it offers an excellent starting point for further developments in FLO-SIC approaches, thanks to its use of a high-level programming language and pronounced modularity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

UNF-ST&DARDS Unified Database and the Automatic Document Generator

The U.S. Department of Energy, Office of Nuclear Energy is sponsoring development of a database to store information related to spent nuclear fuel (SNF) in support of its Spent Fuel and Waste Disposition efforts. This database, referred to as the Unified Database (UDB), is part of a larger engineering analysis tool, the Used Nuclear Fuel Storage, Transportation & Disposal Analysis Resource and Data System (UNF-ST&DARDS). The UDB provides a comprehensive, controlled source of SNF information, including dry cask attributes, assembly data, economic attributes, transportation infrastructure attributes, potential future facility attributes, and federal government radioactive waste attributes. There are a number of existing and envisioned data reports that can be expected to use data stored within the UDB; however, previously, there was not a streamlined method to couple the database to such data reports. Therefore, to streamline the creation of these reports, two methods were developed to generate documents from information in the database automatically. The first method used Java and LaTeX for automatically generating the report, and the second method used the Python programming language along with Sphinx, a Python documentation generator. There are some advantages and disadvantages to both approaches, but both methods produced equally high-quality, automatically generated reports that were directly coupled to the database. Finally, this study describes data currently available in the UDB; explains the two different methods for automatically generating reports from these data; and shows examples of inline text, figures, and tables automatically generated using both approaches.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

ALGORITHMS AND PROGRAMS FOR STRONG GRAVITATIONAL LENSING IN KERR SPACE-TIME INCLUDING POLARIZATION

Active galactic nuclei (AGNs) and quasars are important astrophysical objects to understand. Recently, microlensing observations have constrained the size of the quasar X-ray emission region to be of the order of 10 gravitational radii of the central supermassive black hole. For distances within a few gravitational radii, light paths are strongly bent by the strong gravity field of the central black hole. If the central black hole has nonzero angular momentum (spin), then a photon’s polarization plane will be rotated by the gravitational Faraday effect. The observed X-ray flux and polarization will then be influenced significantly by the strong gravity field near the source. Consequently, linear gravitational lensing theory is inadequate for such extreme circumstances. We present simple algorithms computing the strong lensing effects of Kerr black holes, including the effects on polarization. Our algorithms are realized in a program “KERTAP” in two versions: MATLAB and Python. The key ingredients of KERTAP are a graphic user interface, a backward ray-tracing algorithm, a polarization propagator dealing with gravitational Faraday rotation, and algorithms computing observables such as flux magnification and polarization angles. Our algorithms can be easily realized in other programming languages such as FORTRAN, C, and C++. The MATLAB version of KERTAP is parallelized using the MATLAB Parallel Computing Toolbox and the Distributed Computing Server. The Python code was sped up using Cython and supports full implementation of MPI using the “mpi4py” package. As an example, we investigate the inclination angle dependence of the observed polarization and the strong lensing magnification of AGN X-ray emission. We conclude that it is possible to perform complex numerical-relativity related computations using interpreted languages such as MATLAB and Python.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Mathematical solutions in internal dose assessment: A comparison of Python-based differential equation solvers in biokinetic modeling

Abstract In biokinetic modeling systems employed for radiation protection, biological retention and excretion have been modeled as a series of discretized compartments representing the organs and tissues of the human body. Fractional retention and excretion in these organ and tissue systems have been mathematically governed by a series of coupled first-order ordinary differential equations (ODEs). The coupled ODE systems comprising the biokinetic models are usually stiff due to the severe difference between rapid and slow transfers between compartments. In this study, the capabilities of solving a complex coupled system of ODEs for biokinetic modeling were evaluated by comparing different Python programming language solvers and solving methods with the motivation of establishing a framework that enables multi-level analysis. The stability of the solvers was analyzed to select the best performers for solving the biokinetic problems. A Python-based linear algebraic method was also explored to examine how the numerical methods deviated from an analytical or semi-analytical method. Results demonstrated that customized implicit methods resulted in an enhanced stable solution for the inhaled 60 Co (Type M) and 131 I (Type F) exposure scenarios for the inhalation pathway of the International Commission on Radiological Protection (ICRP) Publication 130 Human Respiratory Tract Model (HRTM). The customized implementation of the Python-based implicit solvers resulted in approximately consistent solutions with the Python-based matrix exponential method ( expm ). The differences generally observed between the implicit solvers and expm are attributable to numerical precision and the order of numerical approximation of the numerical solvers. This study provides the first analysis of a list of Python ODE solvers and methods by comparing their usage for solving biokinetic models using the ICRP Publication 130 HRTM and provides a framework for the selection of the most appropriate ODE solvers and methods in Python language to implement for modeling the distribution of internal radioactivity.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Impurity transport studies at the HSX stellarator using active and passive CVI spectroscopy

The transport of carbon impurities has been studied in the helically symmetric stellarator experiment (HSX) using active and passive charge exchange recombination spectroscopy (CHERS). For the analysis of the CHERS signals, the STRAHL impurity transport code has been re-written in the python programming language and optimized for the application in stellarators. In addition, neutral hydrogen densities both along the NBI line of sight as well as for the background plasma have been calculated using the FIDASIM code. By using the basinhopping algorithm to minimize the difference between experimental and predicted active and passive signals, significant levels of impurity diffusion are observed. In this work, comparisons with neoclassical calculations from DKES/PENTA show that the inferred levels exceed the neoclassical transport by about a factor of four in the core and more than 100 times towards the plasma edge, thus indicating a high level of anomalous transport. This observation is in agreement with experimental heat diffusivites determined from a power balance analysis which exhibits strong anomalous transport as well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Application of Portable Parallelization Strategies for GPUs on track reconstruction kernels

Utilizing the computational power of GPUs is one of the key ingredients to meet the computing challenges presented to the next generation of High-Energy Physics (HEP) experiments. Unlike CPUs, developing software for GPUs often involves using architecturespecific programming languages promoted by the GPU vendors and hence limits the platform that the code can run on. Various portability solutions have been developed to achieve portable, performant software across different GPU vendors. Given the rapid evolution of these portability solutions, an early adoption of them in simple HEP testbed applications will help us understand the strengths and weaknesses of respective approaches.We apply several portability solutions, including Alpaka, Kokkos, SYCL and std::execution::par, on kernels for track propagation extracted from the mkFit project. We report on the development experience of the same application with different portability solutions, as well as their performance on GPUs, measured as the throughput of the kernels, from different manufacturers such as NVIDIA, AMD and Intel.

Kwok, Martin [Fermilab] (ORCID:0000000286936146)↗
DOE OSTI2015

Exploring Two Approaches for an End-to-End Scientific Analysis Workflow

The advance of the scientific discovery process is accomplished by the integration of independently-developed programs run on disparate computing facilities into coherent workflows usable by scientists who are not experts in computing. For such advancement, we need a system which scientists can use to formulate analysis workflows, to integrate new components to these workflows, and to execute different components on resources that are best suited to run those components. In addition, we need to monitor the status of the workflow as components get scheduled and executed, and to access the intermediate and final output for visual exploration and analysis. Finally, it is important for scientists to be able to share their workflows with collaborators. Moreover we have explored two approaches for such an analysis framework for the Large Synoptic Survey Telescope (LSST) Dark Energy Science Collaboration (DESC), the first one is based on the use and extension of Galaxy, a web-based portal for biomedical research, and the second one is based on a programming language, Python. In our paper, we present a brief description of the two approaches, describe the kinds of extensions to the Galaxy system we have found necessary in order to support the wide variety of scientific analysis in the cosmology community, and discuss how similar efforts might be of benefit to the HEP community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

MolViewSpec: a Mol* extension for describing and sharing molecular visualizations

Data visualization is a pivotal component of a structural biologist’s arsenal. The Mol* Viewer makes molecular visualizations available to broader audiences via most web browsers. While Mol* provides a wide range of functionality, it has a steep learning curve and is only available via a JavaScript interface. To enhance the accessibility and usability of web-based molecular visualization, we introduce MolViewSpec (molstar.org/mol-view-spec), a standardized approach for defining molecular visualizations that decouples the definition of complex molecular scenes from their rendering. Scene definition can include references to commonly used structural, volumetric, and annotation data formats together with a description of how the data should be visualized and paired with optional annotations specifying colors, labels, measurements, and custom 3D geometries. Developed as an open standard, this solution paves the way for broader interoperability and support across different programming languages and molecular viewers, enabling more streamlined, standardized, and reproducible visual molecular analyses. MolViewSpec is freely available as a Mol* extension and a standalone Python package.

Midlik, Adam [European Bioinformatics Institute (U↗
DOE OSTI2022

Global estimates of the fitness advantage of SARS-CoV-2 variant Omicron

Abstract New variants of SARS-CoV-2 show remarkable heterogeneity in their relative fitness over both time and space. In this paper we extend the tools available for estimating the selection strength for new SARS-CoV-2 variants to a hierarchical, mixed-effects, renewal equation model. This formulation allows us to estimate selection effects at the global level while incorporating both measured and unmeasured heterogeneity among countries. Applying this model to the spread of Omicron in forty countries, we find evidence for very strong but very heterogeneous selection effects. To test whether this heterogeneity is explained by differences in the immune landscape, we considered several measures of vaccination rates and recent population-level infection as covariates, finding moderately strong, statistically significant effects. We also found a significant positive correlation between the selection advantage of Delta and Omicron at the country level, suggesting that other region-specific explanatory variables of fitness differences do exist. Our method is implemented in the Stan programming language, can be run on standard consumer-grade computing resources, and will be straightforward to apply to future variants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Symplectic machine learning model for fast simulation of space-charge effects

Symplectic simulation of space-charge effects is crucial for the design and operation of high-intensity particle accelerators. Traditional methods for simulating these effects are often computationally expensive, resulting in significant overhead. In this work, we introduce a generative model based on a U-Net architecture within a generative adversarial network framework to efficiently simulate space-charge effects. The model is trained to predict the transverse multiparticle space-charge Hamiltonian, which can be physically computed using a gridless spectral method. The one-step symplectic transverse transfer map for the particles is then obtained by differentiating the predicted Hamiltonian. Benchmarking results demonstrate that this generative model achieves an order of magnitude higher computational efficiency compared to the spectral method, providing a highly efficient alternative for simulating space-charge effects with a large number of particles. By maintaining symplecticity, the model effectively preserves the phase-space structure and mitigates nonphysical errors in long-term simulations. This model has been integrated into jutrack, a novel autodifferentiable accelerator modeling code developed in the julia programming language.

Beam code development & simulation techniques↗
DOE OSTI2025

Enabling Scientific Applications with Performance-Portability and High-Productivity for Multi-GPU Programming with JACC.Multi

This work bridges the gap between multi-GPU computing and high-productivity, performance-portable programming solutions. Our goal is to enhance scientific applications with a productive and portable solution—program once, deploy everywhere—for multi-GPU programming with no cost to programmability. To accomplish this, we implemented JACC.Multi, which is part of the Julia for ACCelerators (JACC) performance-portable framework. JACC. Multi is the only high-level, portable metaprogramming solution that targets multi-GPU environments and is integrated in a readily accessible programming language (e.g., Julia language). With transparent GPU-to-GPU communication, JACC. Multi is optimized for scientific application workloads and is portable for NVIDIA and AMD accelerators. For the evaluation, we use two modern multi-GPU systems: Hudson, which features two NVIDIA H100 Hopper GPUs per node, and Frontier, which features four AMD MI250X GPUs per node, each with two Graphics Compute Dies (GCDs) for a total of eight GCDs per node. Additionally, as part of the evaluation, we use JACC (one GPU), MPI+JACC, and JACC. Multi codes that implement well-known and widely used scientific algorithms/kernels such as the conjugate gradient algorithm and an explicit forward Euler solver that requires GPU-to-GPU communication. Overall, JACC. Multi codes achieve better performance than MPI+JACC codes and significant speedups over JACC (one GPU), with up to 1.9× on Hudson and 6× on Frontier.

Valero Lara, Pedro [ORNL] (ORCID:0000000214794310)↗