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All sources NASA NTRS DOE OSTI

DOE OSTI2023

An extension to V ORO ++ for multithreaded computation of Voronoi cells

V ORO ++ is a software library written in C++ for computing the Voronoi tessellation, a technique in computational geometry that is widely used for analyzing systems of particles. V ORO ++ was released in 2009 and is based on computing the Voronoi cell for each particle individually. Here, we take advantage of modern computer hardware, and extend the original serial version to allow for multithreaded computation of Voronoi cells via the OpenMP application programming interface. We test the performance of the code, and demonstrate that it can achieve parallel efficiencies greater than 95% in many cases. Further, the multithreaded extension follows standard OpenMP programming paradigms, allowing it to be incorporated into other programs. We provide an example of this using the VoroTop software library, performing a multithreaded Voronoi cell topology analysis of up to 102.4 million particles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Deterministic High-Fidelity Neutronics Simulation of Pebble Bed Reactors Using Pebble Tracking Transport

The pebble tracking transport (PTT) algorithm offers a high-fidelity deterministic approach for neutron transport for pebble bed reactors (PBRs). This approach requires the mesh for the active-core region to consist exclusively of tetrahedral elements, where each node in the pebble-packing region represents a pebble centroid. This paper investigates the application of PTT for full-scale PBRs, considering both the isothermal and the temperature-dependent core conditions. Macroscopic cross sections are generated using Serpent 2 full-core eigenvalue simulations where pebbles are grouped into disjoint subsets using machine learning. To minimize the need for individual cross-section sets for each pebble in the core, K-means clustering is used to group pebbles by temperature and neutronic environment parameters. Here, we compare the multiplication factor and power rate distributions between PTT simulations using the Griffin reactor physics software and reference solutions from Serpent 2. Our analysis shows that a full-core, high-fidelity PTT calculation produces accurate results with minimal local (pebblewise) errors. Additionally, timing results indicate that PTT simulations converge rapidly on modern supercomputing platforms.

Griffin↗

DOE OSTI2024

Transforming Science Through Software: Improving While Delivering 100×

The U.S. Department of Energy (DOE) Exascale Computing Project (ECP) funded the development of new (and the transformation of important existing) applications, libraries, and tools that realized improvement in performance and capabilities of often 100 times or more on emerging exascale computers. This exceptional gain inspired the title of this special issue: Transforming Science through Software: Improving while delivering 100X. The term 100X refers to advancing capabilities in modeling, simulation, and analysis by a factor of 100 or more using some combination of new algorithms, optimization techniques, software libraries, and programming models, coupled with the next generation of hardware for high-performance computing (HPC). The papers in this issue share experiences with the practice and science of scientific software development, with an emphasis on developing a coherent, portable, and sustainable HPC software ecosystem for next-generation computational science. Finally, we hope to foster expanded community efforts related to the fundamental role of sustainable scientific software ecosystems in advancing the computing sciences.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Did You Win the GPU Cloud Lottery? Benchmarking from TFLOPS to Tokens/$

Cloud GPUs are commonly assumed to deliver consistent performance for a given GPU model. This assumption does not always hold: cloud providers employ diverse system configurations and virtualization mechanisms, and GPUs themselves exhibit non-negligible manufacturing variability (the silicon lottery). In this work, we present a large-scale measurement study of GPU performance variability across 11 cloud providers, covering over 3,500 physical GPUs and 6,800 benchmark runs. Our hierarchical analysis shows that while execution-level variation stays below 9%, performance varies by up to 38% across devices and providers for the same GPU model. Regression analysis indicates that driver- and OS-related software factors contribute less than 1% of the variance; instead, silicon lottery effects dominate observed performance variation, and cloud providers further amplify them through persistent, systematic second-order effects.

Slynko, Platon [Silicon Data, New York, USA] (ORCI↗

DOE OSTI2025

CRISPR-CARB/nocap

Network Optimization and Causal Analysis of Perturb-seq (NOCAP) is a software package for causal inference of gene regulation networks using data from perturb-seq.

George, August↗

DOE OSTI2022

DEEPER: An Intergrated Platform for Deeper Roots

Crops with deeper roots would have multiple benefits, including better drought tolerance, reduced requirement for nitrogen fertilizer, and better sequestration of atmospheric CO 2 . DEEPER is an integrated platform of phenomic, genomic, and in silico technologies to generate maize lines with deeper roots. DEEPER is: LEADER (Leaf Elemental Accumulation from Deep Roots) is a breakthrough technology to nondestructively measure rooting depth by using the plant itself as a sensor. LEADER uses handheld X-ray Fluorescence spectrometry to quantify foliar accumulation of elements that are differentially distributed in the soil profile. LEADER is nondestructive and is orders of magnitude cheaper, faster, and more precise than any competing assay of rooting depth in the field. LEADER is able to distinguish deep-rooted from shallow-rooted maize lines in the field without the need for costly and noisy soil coring. RootRobot/DIRT3D, to automatically phenotype root architecture in any field, combining RootRobot, a mechatronics platform to excavate, clean, section, and image mature root crowns, with DIRT3D, software to quantify architectural traits in 3D. Anatomics, a high-throughput platform to phenotype root anatomy, combining LAT 2.0, a technology for 3D imaging of root anatomy and composition, with RootScan3D, software to automatically extract 3D anatomical and cell wall composition metrics from LAT 2.0 output. Using this platform we discovered two novel root traits, parenchyma cell wall thickness and multiseriate cortical sclerenchyma, that improve rooting depth and drought tolerance in maize and wheat. OpenSimRoot/Deep, software to simulate root interaction with hard subsoils. Using this platform we discovered novel concepts regarding how to increase crop rooting depth by modulating how individual root axes respond to hard soil. DeepGenes, a toolkit of genes, parent lines, and genomic selection strategies to enable breeding hybrids with deeper roots. We discovered 3 novel root genes that increase rooting depth in maize and wheat. DEEPER discovered novel root phenotypes for deeper rooting, and delivered validated ideotypes for deeper-rooted maize; novel technologies to rapidly assess root depth, root architecture and anatomy in field-grown plants; novel software tools for root modeling and 3D image analysis of root architecture and anatomy; and validated genes and genomic selection models to deploy traits for deeper rooting in maize breeding. Each DEEPER technology is transformative in its own right, and exceeds existing technologies. They are mutually synergistic, deployable for field-grown plants, and are ready for application. The phenotyping and modeling technologies are readily applicable to many crops, and genetic leads in maize may have utility in other grasses. Taken as a whole they represent a transformative platform to develop deeper-rooted crops, with greater drought tolerance, reduced fertilizer requirement, and greater carbon sequestration.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Invertible Design Manifolds for Heat Transfer Surfaces (INVERT) (Final Technical Report)

This final report briefly reviews the main technical accomplishments of the INVERT award, summarizes existing or planned publications or transitions from the effort, and lastly reviews T2M strategies resulting from the program. Specifically, under the award, our team studied three main technical areas and performed one preliminary T2M study on the cost-benefit analysis of Inverse Design Methods and one major software release (the Maryland Inverse Design Benchmark Suite).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Nanotomography for Quantitative 3D Particle Reconstruction

Particulates are ubiquitous across fuel cycle operations and carry critical information about particle formation, processing, and potential proliferation-related activities. Traditional analytical techniques, including micro-Raman spectroscopy and standard electron microscopy, are often limited in spatial resolution or dimensionality, particularly when used to examine metallic or submicron-scale features. Understanding particle morphology, phase distribution, and internal porosity is essential for constraining formation conditions, thermodynamic environments, and material transport behavior. In this report, we demonstrate the application of plasma focused ion beam nanotomography to reconstruct micron-scale particulates at nanoscale resolution. Using high-resolution backscattered electron imaging and Avizo software, we obtained 3D reconstructions that enabled quantitative analysis of particle morphology, phase composition, and internal voids. Representative examples include a Ta particle with a large central void and a composite particle with embedded tetrahedral crystalline structures. These reconstructions reveal structural and compositional details that are inaccessible through conventional 2D imaging. The results demonstrate that nanotomography provides both qualitative and quantitative insights into particle formation and behavior. Using nanotomography, porosity and phase distributions can be quantified to inform models of particle density, transport, and solidification conditions. Beyond technical insights, the workflow developed here establishes a transferable capability for analyzing heterogeneous particles and has potential applications in bulk materials studies via x-ray computed tomography or other volumetric imaging modalities. Ongoing efforts are focused on optimizing the workflow to process multiple particles simultaneously, increasing throughput and statistical robustness. Overall, this work illustrates the power of nanotomography as a tool for connecting particulate morphology to formation mechanisms, composition, and transport, thereby strengthening analytical capabilities for nuclear forensics, fuel cycle analysis, and related scientific investigations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Exploring MDSplus data-acquisition software and custom devices

MDSplus is a software tool designed for data acquisition, storage, and analysis of complex scientific experiments. Over the years, MDSplus has primarily been used for data management for fusion experiments. This paper demonstrates that MDSplus can be used for a much wider variety of systems and experiments. We present a step-by-step tutorial describing how to create a simple experiment, manage the data, and analyze it using MDSplus and Python. To this end, a custom example device was developed to be used as the data source. This device was built on an opensource electronic hardware platform, and it consists of a microcontroller and two sensors. We read data from these sensors, store it in MDSplus, and use JupyterLab to visualize and process it. This project and code demo are available on the GitHub site at this URL: https://github.com/santorofer/MDSplusAndCustomeDevices

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Biosequence-based approach to analyzing binaries

In a dynamic computing environment, it is a nontrivial task to verify code running in the environment because most approaches to software similarity require extensive and time-consuming analysis of a binary, or the approaches fail to recognize executables that are similar but nonidentical. A biosequence-based method for quantifying similarity of executable binaries is used to identify allowed codes in a real-world multi-user environment.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Improvements in Optical Surface Measurement Using Reflected Computer Vision Targets

Since 2021, NREL has been developing a system to measure heliostats by measuring the deflection of printed computer vision targets, called the Reflected Target Non-intrusive Assessment (ReTNA) [6], [7]. While this system will have lower resolution than a fringe deflectometry system, it has several important advantages that make it a complimentary technology: 2D surface slope measurement can be generated from a single image, it can operate in ambient lighting, target points can be directly located in 3D space with photogrammetry allowing for a non-flat target, and it's well suited to using a smaller target, and multiple images to measure larger optical surfaces. ReTNA has undergone several significant changes and improvements, described below. This talk will summarize new system layouts designed for commercial use, new computer vision algorithms used to automate the analysis process and validation campaigns for the ReTNA software.

computer vision↗

DOE OSTI2023

CASTLE: Conflict Analysis Strategy Testing Laboratory Environment v.1.0.0

SAND2024-01743O The Conflict Analysis Strategy Testing Laboratory Environment (CASTLE) is a software framework that enables and simplifies building a novel, turn-based strategy game in which it can define its own rules, maps, pieces, and interactions. The software is for novice to experienced programmers with some knowledge of Unity3D, a tool used in game production. CASTLE includes a library of common game mechanics used for strategic wargames and traditional board games, such as cards, tokens, dice, and grid maps. It follows design principles popularized by the video game industry and uses singletons for managing portions of the code. CASTLE builds on Unity's component-based design and can respond to engine events during execution. Among the numerous user-friendly features: Build games quickly and cost-effectively Network in real-time and apply data to new games developed on the framework Host multiple participants online Connect rule- or machine learning-based agents to a CASTLE game to serve as opponents or to simulate games Collect data collection from players and in-game behaviors Create a survey to gather demographics or opinions from players Store data locally or save it to an external database through Representational State Transfer (REST) functions CASTLE, which was prototyped using Microsoft Azure, is also designed for easily distributing online games using popular cloud services. The multiplayer functionality includes an agent interface, allowing developers to construct AI players that can substitute for humans in any of the games. 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.

Fabian, Nathan↗

DOE OSTI2024

Practical Insights on Applying Simulation-Based Control Methods in Experimental Studies

Advanced nuclear reactors are crucial to the future of energy both in the United States and around the globe. In contrast to the current operating fleet, they are characterized as being deployable in remote locations and able to operate in semi-autonomous or autonomous fashion. This leap forward necessitates a new reactor control paradigm. Because advanced nuclear reactors are still under development in the United States, the creation of new control methods to achieve autonomous operations has been based on systems modeling and simulation. However, an important factor in successfully deploying these new control methods is the ability to seamlessly transition from simulation environments to real-world settings. Control methods tested in both simulation and experimental settings need to be investigated in the context of advanced reactor applications. This work developed a series of simple controllers for Idaho National Laboratory (INL)’s Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor operating in load-following scenarios. These controllers were tested in both simulation and experimental settings, and a comparative performance analysis was performed. The simulation tests leveraged the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND) software developed in a previous stage of the current effort, along with the MARVEL Reactor Excursion and Leak Analysis Program (RELAP5-3D) and Monte Carlo N-Particle (MCNP) models. The experimental tests leveraged the COMMAND software, MARVEL models, and the U.S. Department of Energy Microreactor Program’s Microreactor Automated Control System (MACS). MACS was developed to serve as a control method testbed. It was customized to mirror the MARVEL microreactor, and COMMAND enabled MACS to emulate the physics of MARVEL. The load-following controller was developed using the simulation platform, with efforts to emulate real systems by introducing actuator saturation and noise. These factors were incrementally accounted for in the controller design. After finalizing the controller design, it was implemented with the experimental setup. The experimental conditions tested included an initial test under conditions similar to the final simulation test, and two additional scenarios. The first scenario introduced additional actuator saturation to account for equipment aging over time, which was unknown to the controller. The second scenario introduced sensor delay, a phenomenon anticipated with the use of remote operations or wireless communication in advanced reactors. These tests revealed several notable differences. While the controller performed well in simulation, it exhibited several limitations when transitioning to hardware. The main challenges involved maintaining the steady-state target power, as evidenced by larger error values between the true reactor power and setpoint power, as well as persistent oscillations in controlled reactor power. These issues could lead to unacceptable transient conditions in real reactor testing. Introducing actuator aging and stochastic delays in the experimental setup significantly impacted controller performance, resulting in increased overshoot and undershoot, and exacerbated error and oscillations previously mentioned. These findings underscore the importance of experimental testbeds for testing and validating control methods, as controllers developed using only theory and/or simulation may perform unexpectedly when applied to actual hardware. This research emphasizes the need for an experimental testbed for achieving such validation.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗

DOE OSTI2020

Bayes Inference Engine (BIE) Test Plan: TiltConeBeamComboDMLinear

The Bayes Inference Engine (BIE) is a general software tool intended to be used primarily in the analysis of radiographic data for density. An analysis is set up in the BIE by representing the problem as a collection of modules called glyphs. All glyphs to be used in creating the forward model of the experiment will be tested separately for a range of inputs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Bayes Inference Engine (BIE) Test Plan: TiltConeBeamComboDMGeometric

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Automated segmentation and analysis of point clouds of pier foundations using Pier Inspection and Evaluation Report (PIER)

Pier foundations are commonly used in locations with unstable soil or where other types of foundations are unsuitable or cost prohibitive. A pier foundation consists of vertical columns to support the structure and elevate it above the ground. Common materials for pier foundations include masonry, concrete, timber, and steel. The methods for accurate placement of pier foundations have remained relatively unchanged for decades. For simple installations, construction chalk lines are used to layout the locations of piers to ensure accurate placement and elevation. For more complex installations, surveying instruments operated by trained professionals are employed to accurately locate piers and assess correct elevation before construction. After installation, another survey may need to be performed to assess the quality of the as-built foundation. However, with the advent of terrestrial laser scanners (TLS), the means now exist for contractors to conduct their own assessments of as-built foundations. The major barrier preventing contractors from performing their own assessments of as-built foundation quality is the segmentation and analysis of point cloud data, a skill that often requires a trained user. The objective of this research is to develop a software tool (PIER: Pier Inspection and Evaluation Report) to enable automated segmentation and analysis of point clouds of pier foundations. In this paper, the automated segmentation and analysis algorithms are detailed. A mockup lay out of pier foundations was built using concrete masonry units, and the algorithms were tested to evaluate performance. Limitations of the current algorithms and future research direction are discussed.

Turki, Amine [ORNL]↗

DOE OSTI2023

FRAM Isotopic Analysis of High-Resolution CZT Data

H3D Inc. has introduced a new type of CZT detectors that has resolution several times better than that of a typical, single crystal CZT detector. The better resolution has made it easier for software codes to analyze its spectra for isotopic composition of nuclear materials. The Fixed-energy Response-function Analysis with multiple efficiency (FRAM) is one of such software codes. The good peak resolution of the H3D CZT detectors allows the current FRAM v.6.1 and earlier to successfully analyze uranium spectra with minimal modification of the parameter sets and get reasonable results. (A parameter set governs how an analysis is performed.) The exceptionally large high-energy tail of the peaks makes it difficult to achieve good uranium results and impossible to successfully analyze plutonium spectra. The FRAM code needed to be modified to better fit the high-energy tail of the peaks in order to analyze plutonium data and to get better uranium analysis results. Results of this modification, encoded in beta version FRAM v.7.0i, are reported herein.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Key insights from US Department of Energy Better Plants workforce development bootcamps (2022–2025)

This study examines the effectiveness of the US Department of Energy’s Better Plants Program Bootcamps, which are designed to enhance participants’ technical skills in improving energy efficiency and optimizing operations in manufacturing facilities. Through the analysis of survey data collected from 529 participants across 9 bootcamps, the research investigates the motivations, benefits, and demographic trends of attendees. The findings reveal that skill acquisition and improvement are primary drivers for participation, with key benefits including hands-on training on diagnostic equipment and software tools, networking opportunities, and access to technical resources. The analysis shows strong participation from sectors characterized by high energy consumption and employment, such as chemical and transportation equipment manufacturing. Over 50% of participants have job titles that include “EHS” or “Energy” showing their key roles in leading energy efficiency and energy management efforts in manufacturing. Furthermore, the analysis highlights the distribution of participants across managerial, engineering, and technical roles, revealing a higher representation of managers and engineers. This observation suggests a need for targeted outreach to engage technicians, equipment operators, maintenance staff, and floor workers to ensure comprehensive workforce development. The post-bootcamp survey showed that the participants highly valued the opportunities for peer learning and idea exchange, and the benefits they gained from them. This research contributes to the advancement of manufacturing education by demonstrating the efficacy of specialized training in addressing critical industry challenges and fostering a more competent and empowered workforce.

Energy efficiency↗