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DOE OSTI2017

Enhancing reproducibility in scientific computing: Metrics and registry for Singularity containers

Here we present Singularity Hub, a framework to build and deploy Singularity containers for mobility of compute, and the singularity-python software with novel metrics for assessing reproducibility of such containers. Singularity containers make it possible for scientists and developers to package reproducible software, and Singularity Hub adds automation to this workflow by building, capturing metadata for, visualizing, and serving containers programmatically. Our novel metrics, based on custom filters of content hashes of container contents, allow for comparison of an entire container, including operating system, custom software, and metadata. First we will review Singularity Hub’s primary use cases and how the infrastructure has been designed to support modern, common workflows. Next, we conduct three analyses to demonstrate build consistency, reproducibility metric and performance and interpretability, and potential for discovery. This is the first effort to demonstrate a rigorous assessment of measurable similarity between containers and operating systems. We provide these capabilities within Singularity Hub, as well as the source software singularity-python that provides the underlying functionality. Singularity Hub is available at https://singularity-hub.org, and we are excited to provide it as an openly available platform for building, and deploying scientific containers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Dynamic Building Load Control to Facilitate High Penetration of Solar Photovoltaic Generation (Final Technical Report)

Solar photovoltaic (PV) resources are the most common form of distributed generation in residential and commercial customer premises within electric distribution networks. A higher penetration of PV generation in distribution circuits will impose challenges on maintaining service voltages within the range of industry standards, power quality, and power flow. Buildings consume 74% of the electricity produced in the United States, and a significant portion of the building load is dispatchable, making them responsive to electrical grid needs. Oak Ridge National Laboratory—in collaboration with Southern Company; the University of Tennessee, Knoxville; and the Georgia Institute of Technology—is examining the PV integration issues in distribution-level electrical grids and developing integrated demand-side control and communication systems to enable responsive loads. The proposed responsive loads mechanism performs renewable generation following to increase the penetration of solar PV within each feeder. The specific objectives of this project are to (1) examine distribution-level PV integration scenarios to understand requirements, (2) undertake an end-to-end simulation-based design of a distributed control strategy of loads geographically near the PV generation asset to minimize the effect on the distribution feeder, (3) deploy and demonstrate the control technology developed in partnership with utilities, and (4) perform a scalability analysis at the utility scale. This 3-year integrated project aims to develop, demonstrate, and validate demand-side control technology to enable increased the penetration of renewables while mitigating challenges that arise due to their intermittency. Activities in Budget Period (BP) 1 focused on a literature review and the formal design of a control system for integrating local distribution with generation and loads. The team used modeling and simulation to evaluate the impact of varying buildings loads, variable PV generation, and power flow dynamics on the distribution circuit. The dynamic models developed in BP 1 were used in BP 2 to develop a model-based control design and a test bed. The test bed has enabled the simulation-based testing and comparison of different control designs and formulations applied to different configurations of the distribution grid, PVs, and building loads. The control approaches developed in BP 2 were implemented in BP 3 in the form of hardware deployed at the Central Baptist Church (CBC) in Knoxville, Tennessee, for testing and evaluation. The outcome of this project was the development and demonstration of open-source, low-cost, low-touch sensing and control retrofits to distributed PV generation and building loads that, in a coordinated fashion, provide the load-shaping response needed to integrate high levels of renewable penetration. This research addresses the target metrics by dynamically controlling a load with solar generation variability to minimize the extent of two-way power flow, enhance reliability, facilitate high PV penetration (>100% of peak load in a line segment), and generate scalable software and hardware solutions adaptable to any penetration levels. The research and development activities are focused and designed to be impactful within the relevant 2020 targets time frame.An accurate open-source integration simulation framework for end-to-end control design was developed and deployed at the CBC facility for testing and evaluation. This final report provides a detailed review of the technical results achieved during this 3-year integrated project. A novel spectral analysis of PV data is demonstrated to derive the requirements of the control design. A detailed simulation-based analysis of PV integration at increasing penetration levels is presented using 1 year of PV data to demonstrate the impact on the distribution circuits. Two different control strategies were developed and demonstrated via simulation to track variable PV generation with adaptive load dispatch. The report concludes with a summary of accomplishments and recommendations for a path forward.

14 SOLAR ENERGY↗

DOE OSTI2024

Dashboard for Marine Energy Site Assessment and Monitoring

The marine energy (ME) industry presently relies upon fragmented site assessment solutions that require high resource expenditure for deployment at each site and do not leverage the wealth of readily available tools and information. A wave energy resource assessment dashboard, currently in development, will substantially improve siting, permitting, operations, and maintenance of ME projects by providing an integrated solution that is a one-stop-shop for a developer’s needs. The Site Energy Assessment and MOnitoring Dashboard (SEAMOD) will be of commercial interest to anyone seeking to deploy an ME project and is easily expandable to include tidal and wind energy site assessments. The integrated dashboard is being developed using state-of-the-art database and cloud computing methods and data-assimilative modeling tools that can be coupled with low-cost, rapidly deployable wave buoys and environmental sensing hardware. The combined software and hardware dashboard will reduce wave energy site characterization and wave climate monitoring costs by more than 60 percent and provide assessments that meet international industry standards. To realize a thriving global ME industry, the physical environment at a potential deployment site must be understood, not only for resource characterization, but also for optimization of device and power conversion performance. SEAMOD directly addresses these needs with a commercially marketable product. SEAMOD is a low-cost solution that provides comprehensive ME resource assessments, baseline environmental monitoring, and offshore characterizations required for successful ME development. The key technical objectives for Phase I were a series of software development goals, which when implemented with monitoring solutions, produced an initial proof-of-concept low-cost wave energy resources dashboard. In Phase II, the development of the prototype SEAMOD continued. The basic framework employed was the development of a revised dashboard and monitoring tool customized for ME applications by focusing on IEC site assessment and method requirements. Development was focused on the integration of full hindcast metocean products to provide hindcast resource characterization and environmental information. The final integrated dashboard provides a low-cost solution that delivers comprehensive, scalable, industry-standard energy resource assessments and offshore characterizations required for successful ME development. The integrated dashboard offers visibility of the most recent site modeling, measurements, and historical data. The application and integration of consensus-based standards for wave energy resource assessment, as determined by the International Electrotechnical Commission (IEC), are crucial for the impact and value of SEAMOD. SEAMOD includes monthly, seasonal, and yearly statistics, as well as the total 30-year record, offering temporal resolution of the IEC parameters to aid potential developers in determining the available wave energy resources in their area of interest.

16 TIDAL AND WAVE POWER↗

DOE OSTI2022

Lighting application efficacy: A framework for holistically measuring lighting use in buildings

Lighting consumes significant energy in buildings, but current measurements of lighting efficiency are inadequate in capturing the spatial and temporal effectiveness of light. The most widely used lighting energy efficiency measure, luminous efficacy, quantifies the amount of light generated by individual light sources. While luminous efficacy provides manufacturers and designers with a useful metric for quantifying the energy efficiency of individual lighting devices, it does not fully address the use of lighting in architectural spaces. Instead, application efficacy, the relationship between the electrical power consumed by lighting hardware and the amount of light that contributes to the visual perception of building occupants, must be measured. Here, we propose a framework for calculating lighting application efficacy (LAE) based on the primary pathway of light in architectural settings: the generation and emission of light from a luminaire, the travel of the light throughout the space and into occupants’ eyes, and the process of visual perception. The LAE framework will include the development of computational methods for estimating the proportion of emitted light that is directed to task areas and areas corresponding to occupants’ visual fields using ray-tracing lighting design software. Future modeling and validation work will quantify energy efficiency of buildings.

Durmus, Dorukalp↗

DOE OSTI2013

RAVEN AS A TOOL FOR DYNAMIC PROBABILISTIC RISK ASSESSMENT: SOFTWARE OVERVIEW

RAVEN is a software tool under development at the Idaho National Laboratory (INL) that acts as the control logic driver and post-processing tool for the newly developed Thermo-Hydraylic code RELAP- 7. The scope of this paper is to show the software structure of RAVEN and its utilization in connection with RELAP-7. A short overview of the mathematical framework behind the code is presented along with its main capabilities such as on-line controlling/monitoring and Monte-Carlo sampling. A demo of a Station Black Out PRA analysis of a simplified Pressurized Water Reactor (PWR) model is shown in order to demonstrate the Monte-Carlo and clustering capabilities.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Porting CMS Heterogeneous Pixel Reconstruction to Kokkos

Programming for a diverse set of compute accelerators in addition to the CPU is a challenge. Maintaining separate source code for each architecture would require lots of effort, and development of new algorithms would be daunting if it had to be repeated many times. Fortunately there are several portability technologies on the market such as Alpaka, Kokkos, and SYCL. These technologies aim to improve the developer productivity by making it possible to use the same source code for many different architectures. In this paper we use heterogeneous pixel reconstruction code from the CMS experiment at the CERNL LHC as a realistic use case of a GPU-targeting HEP reconstruction software, and report experience from prototyping a portable version of it using Kokkos. The development was done in a standalone program that attempts to model many of the complexities of a HEP data processing framework such as CMSSW. We also compare the achieved event processing throughput to the original CUDA code and a CPU version of it.

Childers, Taylor↗

DOE OSTI2013

RAVEN as a tool for dynamic probabilistic risk assessment: Software overview

RAVEN is a software tool under development at the Idaho National Laboratory (INL) that acts as the control logic driver and post-processing tool for the newly developed Thermal-Hydraulic code RELAP-7. The scope of this paper is to show the software structure of RAVEN and its utilization in connection with RELAP-7. A short overview of the mathematical framework behind the code is presented along with its main capabilities such as on-line controlling/ monitoring and Monte-Carlo sampling. A demo of a Station Black Out PRA analysis of a simplified Pressurized Water Reactor (PWR) model is shown in order to demonstrate the Monte-Carlo and clustering capabilities. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Simulation-Based Validation of An Open-Source, Scalable Framework for Building Energy Management in Small and Medium-Sized Commercial Buildings

Abstract: Small and medium-sized commercial buildings (SMCBs) represent 94% of U.S. commercial buildings but encounter substantial obstacles in adopting Building Energy Management (BEM) systems. Current approaches exhibit fundamental limitations: vendor-specific API platforms restrict interoperability through proprietary ecosystems; commercial automation software demands extensive technical expertise and licensing costs; open-source IoT solutions lack native support for building automation protocols and semantic models. This paper introduces a configuration-driven web interface framework addressing the gap between smart device advancements and accessible BEM software infrastructure for SMCBs. The framework leverages VOLTTRON middleware integrated with an automated converter that processes unified YAML configurations into heterogeneous system files, reducing required configuration artifacts from six separate files to a single unified specification. The system architecture enables vendor-agnostic operation through BACnet and Modbus protocols while supporting semantic building model integration via automated Brick Schema parsing. Configuration-driven interfaces automatically adapt to diverse HVAC types without custom development. Simulation-based validation using BOPTEST demonstrates automatic interface generation between fan coil and hydronic systems, with the automated converter successfully generating all platform-specific outputs from the single YAML input. The result demonstrates the framework's capability to streamline BEM system deployment through reduced configuration complexity. This work bridges simulation capabilities with operational deployment, demonstrating how virtual testbeds validate generalizable software frameworks for real-world building automation.

Chung, Jihoon [ORNL] (ORCID:0000000184880815)↗

NASA NTRS2010

A Framework for the Generation and Dissemination of Drop Size Distribution (DSD) Characteristics Using Multiple Platforms

Proper characterization of the precipitation drop size distribution (DSD) is integral to providing realistic and accurate space- and ground-based precipitation retrievals. Current technology allows for the development of DSD products from a variety of platforms, including disdrometers, vertical profilers and dual-polarization radars. Up to now, however, the dissemination or availability of such products has been limited to individual sites and/or field campaigns, in a variety of formats, often using inconsistent algorithms for computing the integral DSD parameters, such as the median- and mass-weighted drop diameter, total number concentration, liquid water content, rain rate, etc. We propose to develop a framework for the generation and dissemination of DSD characteristic products using a unified structure, capable of handling the myriad collection of disdrometers, profilers, and dual-polarization radar data currently available and to be collected during several upcoming GPM Ground Validation field campaigns. This DSD super-structure paradigm is an adaptation of the radar super-structure developed for NASA s Radar Software Library (RSL) and RSL_in_IDL. The goal is to provide the DSD products in a well-documented format, most likely NetCDF, along with tools to ingest and analyze the products. In so doing, we can develop a robust archive of DSD products from multiple sites and platforms, which should greatly benefit the development and validation of precipitation retrieval algorithms for GPM and other precipitation missions. An outline of this proposed framework will be provided as well as a discussion of the algorithms used to calculate the DSD parameters.

Wolf, David B.↗

NASA NTRS2018

The Behavior, Constraint, and Scenario (BeCoS) Tool: A Web-Based Software Application for Modeling Behaviors and Scenarios

The Behavior, Constraint, and Scenario (BeCoS) tool has been developed to allow engineers to specify system and component behaviors. The tool is a web application that is developed in JavaScript and uses the React framework for the user interface and Redux for maintaining application state. The foundation of the tool is its underlying ontology, which expands upon a previously-defined behavior ontology with a scenario ontology. The behavior ontology includes elements like behaving elements, state variables, parameters, and constraints, while the scenario ontology includes core constructs like activities, temporal constraints, and timepoints. BeCoS allows users to easily create behaving elements and to specify their state variables, parameters, state machines, and constraints. BeCoS also allows users to develop temporal constraint networks that specify constraints on component states over time. BeCoS is a prototype tool that has been deployed and tested by systems engineers on the Europa Clipper project, which generated several use cases and helped steer its current developmental effort. By enabling systems engineers to specify behavior in a semantically-rigorous manner, BeCoS is an enabling technology for analyses that previously could not be performed, and when exporting its model to other tools, allows for consistent behavior models to be used.

Ingham, Michel D.↗

NASA NTRS2018

The Behavior, Constraint, and Scenario (BeCoS) Tool: A Web-Based Software Application for Modeling Behaviors and Scenarios

Inghams, Michel D.↗

DOE OSTI2014

SU-E-T-148: Efficient Verification Method for Modulated Electron Radiotherapy Treatment Plans

Purpose: For shallow tumors, modulated electron radiotherapy (MERT) promises a reduction of dose to distal organs at risk. At our institution a framework was developed in order to create treatment plans for MERT employing both forward and inverse optimization. In this work, an efficient quality assurance (QA) process is established. Methods: Treatment plans for three different tumor sites were created using an inverse optimization. These plans consist of 6–12 segments and energies between 6 and 18 MeV. An already established QA process for photon IMRT plans is now extended to additionally handle MERT plans. First, the dose distributions are calculated in a homogenous water phantom. For this task a dedicated Monte Carlo (MC) framework for MERT is used. Second, the segments are applied on a stand-alone amorphous silicon electronic portal imaging device (EPID) using a source-to-surface distance of 70 cm. This device was calibrated for electron beams in a previous work. An in-house developed analysis software, is then utilized for comparisons and evaluation of the measured and calculated dose distributions. Results: For all three plans the calculated dose distributions agree well with the measured ones. Using a 2D gamma comparison (2% of dose max/2 mm and 10% dose threshold) passing rates >98% are achieved.The dose calculation for each plan on the water phantom, using voxels of 0.2×0.2×0.2 cm{sup 3}, takes at maximum 30 min on a single core Pentium 2.66 GHz system with 6 GB RAM, to reach a statistical uncertainty of 2% (1 std. dev.). Conclusion: An already established QA procedure for IMRT photon plans was applied for MERT. The dedicated MC framework and the use of EPID measurements allow an efficient QA procedure in a clinical environment. This work was supported by Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2003

Development Roadmap of an Evolvable and Extensible Multi-Mission Telecom Planning and Analysis Framework

In this paper, we describe the development roadmap and discuss the various challenges of an evolvable and extensible multi-mission telecom planning and analysis framework. Our long-term goal is to develop a set of powerful flexible telecommunications analysis tools that can be easily adapted to different missions while maintain the common Deep Space Communication requirements. The ability of re-using the DSN ground models and the common software utilities in our adaptations has contributed significantly to our development efforts measured in terms of consistency, accuracy, and minimal effort redundancy, which can translate into shorter development time and major cost savings for the individual missions. In our roadmap, we will address the design principles, technical achievements and the associated challenges for following telecom analysis tools (i) Telecom Forecaster Predictor - TFP (ii) Unified Telecom Predictor - UTP (iii) Generalized Telecom Predictor - GTP (iv) Generic TFP (v) Web-based TFP (vi) Application Program Interface - API (vii) Mars Relay Network Planning Tool - MRNPT.

telecommunications↗

DOE OSTI2022

MAPPRAISER: A massively parallel map-making framework for multi-kilo pixel CMB experiments

Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however distributed over voluminous data sets which these experiments will collect. These data sets will need to be efficiently processed and unwanted contributions due to astrophysical, environmental, and instrumental effects characterized and efficiently mitigated in order to uncover the signatures. This poses a significant challenge to data analysis methods, techniques, and software tools which will not only have to be able to cope with huge volumes of data but to do so with unprecedented precision driven by the demanding science goals posed for the new experiments. A keystone of efficient CMB data analysis is solvers of very large linear systems of equations. Such systems appear in very diverse contexts throughout CMB data analysis pipelines, however they typically display similar algebraic structures and can therefore be solved using similar numerical techniques. Linear systems arising in the so-called map-making problem are one of the most prominent and common ones. In this work we present a massively parallel, flexible and extensible framework, comprised of a numerical library, MIDAPACK, and a high level code, MAPPRAISER, which provide tools for solving efficiently such systems. Here, the framework implements iterative solvers based on conjugate gradient techniques: enlarged and preconditioned using different preconditioners. We demonstrate the framework on simulated examples reflecting basic characteristics of the forthcoming data sets issued by ground-based and satellite-borne instruments, executing it on as many as 16,384 compute cores. The software is developed as an open source project freely available to the community at: https://github.com/B3Dcmb/midapack.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Cross-Cutting Software Solutions in Support of Experimental Analysis Challenges at National Scattering Facilities

Rapid improvements in instrumentation at neutron and light source combined with new capabilities in computing, data analytics, and machine learning offer unprecedented scientific capabilities to address fundamental and applied science questions in a wide area of subjects from quantum materials to biological systems. In order to make these capabilities accessible to the broader scientific community, significant developments are needed related to workflow spanning from experimental control to advanced materials simulations as well as the underpinning scientific software. In this chapter, we explore these needs and recent developments at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. A central part of the workflow at the SNS is the data reduction framework Mantid which is developed as a partnership between European and US neutron-scattering facilities.

Proffen, Thomas↗

DOE OSTI2018

Validation and optimization of batch and continuous particle separation processes

Recent advances in simulation capabilities coupled with advanced manufacturing can be leveraged to create highly efficient compact reactors with low emissions, low cost, high reliability, and high flexibility for energy conversion. This type of reactor is especially important for conversion of bio-mass, a storable, renewable and fast-growing energy source, considering the distributed nature of raw material and cost of biomass collection and transportation. To achieve this goal, it is critical to developing new process technologies that are significantly more efficient than traditional processes for which the added manufacture provides a fast way of realization and evaluation. Based upon the flagship MFiX multiphase computational fluid dynamic software suite, NETL has developed an Optimization Toolset to facilitate the CFD simulation based reactor design and optimization, and process intensification. This technical report presents the recent development and application of the Optimization Toolset and the framework for process optimization of particle separation in batch and continuous processes. In these processes, a fluidized bed reactor under proper operating condition was used to separate particles of different physical properties. MFiX-DEM simulations were conducted for a batch system to simulate the process covering a wide range of superficial gas velocities from which the optimal operational parameter can be determined through analyzing the system response. After successful demonstration of the framework, a continuous system for particle separation was designed based on CFD simulations. Similar optimization exercises were conducted for the continuous particle separation considering multiple operating parameters. The design was then fabricated in the laboratory through 3D printing for testing. The particle separation performance was carefully measured through high-speed video for particle tracking. Quantitative comparison between numerical results and experimental measurements were conducted for confirmation and validation.

30 DIRECT ENERGY CONVERSION↗

NASA NTRS2006

Security Verification Techniques Applied to PatchLink COTS Software

Verification of the security of software artifacts is a challenging task. An integrated approach that combines verification techniques can increase the confidence in the security of software artifacts. Such an approach has been developed by the Jet Propulsion Laboratory (JPL) and the University of California at Davis (UC Davis). Two security verification instruments were developed and then piloted on PatchLink's UNIX Agent, a Commercial-Off-The-Shelf (COTS) software product, to assess the value of the instruments and the approach. The two instruments are the Flexible Modeling Framework (FMF) -- a model-based verification instrument (JPL), and a Property-Based Tester (UC Davis). Security properties were formally specified for the COTS artifact and then verified using these instruments. The results were then reviewed to determine the effectiveness of the approach and the security of the COTS product.

patch↗

NASA NTRS2011

Preliminary Development of an Object-Oriented Optimization Tool

The National Aeronautics and Space Administration Dryden Flight Research Center has developed a FORTRAN-based object-oriented optimization (O3) tool that leverages existing tools and practices and allows easy integration and adoption of new state-of-the-art software. The object-oriented framework can integrate the analysis codes for multiple disciplines, as opposed to relying on one code to perform analysis for all disciplines. Optimization can thus take place within each discipline module, or in a loop between the central executive module and the discipline modules, or both. Six sample optimization problems are presented. The first four sample problems are based on simple mathematical equations; the fifth and sixth problems consider a three-bar truss, which is a classical example in structural synthesis. Instructions for preparing input data for the O3 tool are presented.

Pak, Chan-gi↗