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DOE OSTI2017

Build and Execute Environment

At exascale, the challenge becomes to develop applications that run at scale and use exascale platforms reliably, efficiently, and flexibly. Workflows become much more complex because they must seamlessly integrate simulation and data analytics. They must include down-sampling, post-processing, feature extraction, and visualization. Power and data transfer limitations require these analysis tasks to be run in-situ or in-transit. We expect successful workflows will comprise multiple linked simulations along with tens of analysis routines. Users will have limited development time at scale and, therefore, must have rich tools to develop, debug, test, and deploy applications. At this scale, successful workflows will compose linked computations from an assortment of reliable, well-defined computation elements, ones that can come and go as required, based on the needs of the workflow over time. We propose a novel framework that utilizes both virtual machines (VMs) and software containers to create a workflow system that establishes a uniform build and execution environment (BEE) beyond the capabilities of current systems. In this environment, applications will run reliably and repeatably across heterogeneous hardware and software. Containers, both commercial (Docker and Rocket) and open-source (LXC and LXD), define a runtime that isolates all software dependencies from the machine operating system. Workflows may contain multiple containers that run different operating systems, different software, and even different versions of the same software. We will run containers in open-source virtual machines (KVM) and emulators (QEMU) so that workflows run on any machine entirely in user-space. On this platform of containers and virtual machines, we will deliver workflow software that provides services, including repeatable execution, provenance, checkpointing, and future proofing. We will capture provenance about how containers were launched and how they interact to annotate workflows for repeatable and partial re-execution. We will coordinate the physical snapshots of virtual machines with parallel programming constructs, such as barriers, to automate checkpoint and restart. We will also integrate with HPC-specific container runtimes to gain access to accelerators and other specialized hardware to preserve native performance. Containers will link development to continuous integration. When application developers check code in, it will automatically be tested on a suite of different software and hardware architectures.

Guan, Qiang↗

DOE OSTI2024

Software-Defined Virtual Synchronous Condenser

Synchronous condensers (SCs) play important roles in integrating wind energy into relatively weak power grids. However, the design of SCs usually depends on specific application requirements and may not be adaptive enough to the frequently-changing grid conditions caused by the transition from conventional to renewable power generation. This paper devises a software-defined virtual synchronous condenser (SDViSC) method to address the challenges. Our contributions are fourfold: 1) design of a virtual synchronous condenser (ViSC) to enable full converter wind turbines to provide built-in SC functionalities; 2) engineering SDViSCs to transfer hardware-based ViSC controllers into software services, where a Tustin transformation-based software-defined control algorithm guarantees accurate tracking of fast dynamics under limited communication bandwidth; 3) a software-defined networking-enhanced SDViSC communication scheme to allow enhanced communication reliability and reduced communication bandwidth occupation; and 4) Prototype of SDViSC on our real-time, cyber-in-the-loop digital twin of large-wind-farm in an RTDS environment. Furthermore, extensive test results validate the excellent performance of SDViSC to support reliable and resilient operations of wind farms under various physical and cyber conditions.

17 WIND ENERGY↗

DOE OSTI2019

eSHAFTS: Integrated and graphical drug design software based on 3D molecular similarity

With the development of computer technology, computer‐aided drug design (CADD) has become an important means for drug research and development, and its representative method is virtual screening. Various virtual screening platforms have emerged in an endless stream and play great roles in the field of drug discovery. With the increasing number of compound molecules, virtual screening platforms face two challenges: low fluency and low visibility of software operations. In this article, we present an integrated and graphical drug design software eSHAFTS based on three‐dimensional (3D) molecular similarity to overcome these shortcomings. Compared with other software, eSHAFTS has four main advantages, which are integrated molecular editing and drawing, interactive loading and analysis of proteins, multithread and multimode 3D molecular similarity calculation, and multidimensional information visualization. Experiments have verified its convenience, usability, and reliability. By using eSHAFTS, various tasks can be submitted and visualized in one desktop software without locally installing any dependent plug‐ins or software. The software installation package can be downloaded for free at http://lilab.ecust.edu.cn/home/resource.html . © 2019 Wiley Periodicals, Inc.

He, Gaoqi↗

DOE OSTI2016

Gearbox Reliability Collaborative Phase 3 Gearbox 3 Test

The GRC uses a combined gearbox testing, modeling, and analysis approach disseminating data and results to the industry and facilitating improvement of gearbox reliability. This test data describes the tests of GRC gearbox 3 in the National Wind Technology Center dynamometer and documents any modifications to the original test plan. It serves as a guide to interpret the publicly released data sets with brief analyses to illustrate the data. TDMS viewer and Solidworks software required to view data files. The National Renewable Energy Laboratory (NREL) Gearbox Reliability Collaborative (GRC) was established by the U.S. Department of Energy in 2006; its key goal is to understand the root causes of premature gearbox failures and improve their reliability.

17 WIND ENERGY↗

DOE OSTI2025

Grid Modernization of Cooperatives and Municipal Utilities via Breakthrough System Monitoring, Control and Optimization (CRADA Final Report)

This project aims at developing and demonstrating successful implementation of breakthrough approaches in real-time data visualization as well as real-time distributed DER control and optimization to provide ample benefits to both utilities and end users. The National Renewable Energy Laboratory (NREL), Holy Cross Energy (HCE), National Rural Electric Cooperative Association (NRECA) and Survalent are collaborating to enable Cooperative and Municipal utilities to fully leverage DERs as part of their strategies for providing safe, reliable, and affordable electric services to their customers and help meet DOE Grid modernization goal of achieving at least 10% active devices to provide grid flexibility by 2035. This project will use novel real-time control algorithms and approaches for distributed control recently developed under DOE-funded projects, using the date from the Survalent’s basic SCADA engine, GIS and AMI engines deployed at HCE combined with NRECA’s globally-used MultiSpeak(R) software interoperability specification for seamless and real-time communications between electric utility enterprise software to embrace DER as part of their strategies for providing safe, reliable and affordable electric service to their customers.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

Software defined network inference with evolutionary optimal observation matrices

A key requirement for network management is the accurate and reliable monitoring of relevant network characteristics. In today's large-scale networks, this is a challenging task due to the scarcity of network measurement resources and the hard constraints that this imposes. Here, this paper proposes a new framework, called SNIPER, which leverages the flexibility provided by Software-Defined Networking (SDN) to design the optimal observation or measurement matrix that can lead to the best achievable estimation accuracy using Matrix Completion (MC) techniques. To cope with the complexity of designing large-scale optimal observation matrices, we use the Evolutionary Optimization Algorithms (EOA) which directly target the ultimate estimation accuracy as the optimization objective function. We evaluate the performance of SNIPER using both synthetic and real network measurement traces from different network topologies and by considering two main applications for per-flow size and delay estimations. Our results show that SNIPER can be applied to a variety of network performance measurements under hard resource constraints. For example, by measuring only 8.8% of all per-flow path delays in Harvard network [1], congested paths can be detected with probability of 0.94. Finally, to demonstrate the feasibility of our framework, we also have implemented a prototype of SNIPER in Mininet.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

WE-D-204-07: Development of An ImageJ Plugin for Renal Function Quantification: RenalQuant

Purpose: Commercial workstations usually have their own software to calculate dynamic renal functions. However, usually they have low flexibility and subjectivity on delimiting kidney and background areas. The aim of this paper is to present a public domain software, called RenalQuant, capable to semi-automatically draw regions of interest on dynamic renal scintigraphies, extracting data and generating renal function quantification parameters. Methods: The software was developed in Java and written as an ImageJ-based plugin. The preprocessing and segmentation steps include the user’s selection of one time frame with higher activity in kidney’s region, compared with background, and low activity in the liver. Next, the chosen time frame is smoothed using a Gaussian low pass spatial filter (σ = 3) for noise reduction and better delimitation of kidneys. The maximum entropy thresholding method is used for segmentation. A background area is automatically placed below each kidney, and the user confirms if these regions are correctly segmented and positioned. Quantitative data are extracted and each renogram and relative renal function (RRF) value is calculated and displayed. Results: RenalQuant plugin was validated using retrospective 20 patients’ 99mTc-DTPA exams, and compared with results produced by commercial workstation software, referred as reference. The renograms intraclass correlation coefficients (ICC) were calculated and false-negative and false-positive RRF values were analyzed. The results showed that ICC values between RenalQuant plugin and reference software for both kidneys’ renograms were higher than 0.75, showing excellent reliability. Conclusion: Our results indicated RenalQuant plugin can be trustingly used to generate renograms, using DICOM dynamic renal scintigraphy exams as input. It is user friendly and user’s interaction occurs at a minimum level. Further studies have to investigate how to increase RRF accuracy and explore how to solve limitations in the segmentation step, mainly when background region has higher activity compared to kidneys. Financial support by CAPES.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Model Quality and Measurement Density Impact on Volt/Volt Ampere Reactive Optimization Performance

The operation of the utility grid is being reshaped by the continuous addition of distributed energy resources and advanced metering infrastructure, which challenge existing grid control strategies. Some utilities deploy advanced distribution management systems (ADMS) to assist with the consolidation of various applications and to augment situational awareness in response to the new power delivery dynamics. An ADMS is an integrated software platform that provides utilities with a way to enhance their reliability, control, and optimization with advanced applications, such as volt/VAR optimization (VVO). A VVO application could serve as a vehicle to deliver cost savings by providing the utility with a method to reduce rates by controlling the voltage and decreasing the energy usage in their service territory. Some utilities are reluctant to integrate an ADMS, because it is a significant investment that requires approval from the public regulatory commission and/or their customers. This paper evaluates the impact on VVO performance when using a lower-quality network model supplemented with additional measurements, which could provide an implementation for cost savings. The results show that a better model quality would provide the highest energy savings; however, some level of telemetry is necessary in all scenarios to prevent voltage exceedances.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Time-Dependent Failure Assessment of Ceramic Receivers

The outlet temperature targets for Gen 3 Concentrating Solar Power (CSP) systems pose a significant challenge to the structural reliability of high temperature metallic components, including those manufactured from nickel-based superalloys. Advanced ceramics present a potential solution due to their excellent high-temperature strength. However, accurate assessment of ceramic components requires an entirely different approach compared to metallic components. This paper describes the implementation of time-dependent reliability analysis of ceramic components in srlife – an open-source software package for estimating the life of high temperature CSP components. This new capability will allow high temperature CSP designers to make fair comparisons between competing metallic and ceramic designs and accurately assess the performance of different ceramic materials for CSP receivers and other components. The current version of the tool is available at https://github.com/Argonne-National-Laboratory/srlife.

Barua, Bipul (ORCID:0000000247184113)↗

DOE OSTI2024

Zero Power Reactor Database (ZPRD) Development Plan

Past sodium-cooled fast reactors (SFR) were built with an active experimental program in place to support the design and development work. Most of the experimental facilities in the United States that were important for SFR design were shutdown in the 1980s and 1990s. Reactor licensing and construction requires any reactor design to be verified against existing reactor facilities or experimental measurements. With the absence of those experimental facilities, modern SFR projects must rely on historical measurements to demonstrate that the engineering modeling software and data being used for the new reactor design work are reliable. There has been a considerable push in the last 6 years by both DOE and commercial companies to obtain historical experimental measurements that are relevant for SFRs, in particular those with features that are important for the new reactor designs of interest. The zero power reactor experiments carried out at Argonne National Laboratory’s critical facilities (ZPR-3, ZPR-6, ZPR-9, and ZPPR) from the 1950s to the 1980s are some of the best reactor physics experiments on SFR technology that are available today. Of particular interest today are the ZPPR-15 measurements done at the ZPPR facility for the Integral Fast Reactor project in the 1980s as they are in line with most commercial and DOE interests today. In the past 10 years, the measurements done on ZPPR-15 have been processed into both Monte Carlo (MCNP) and deterministic models (MC2-3 and DIF3D) useable for validating the engineering modeling software for key parts of the SFR design work. To achieve this, a detailed model description must be created for the experiment and the experimental measurement that the engineering modeling software is to reproduce. Then, an assessment of the uncertainty on the measured quantity which considers all of the sources of uncertainty in defining the model must be obtained and documented. The models created for ZPPR-15 provide the best validation basis available today for neutronics modeling software. Reference 2 is a good resource to understand how these models were built and how the uncertainties on the measured quantities were derived. The intention of the Zero Power Reactor Database (ZPRD), hosted at frdb.ne.anl.gov, is to make available the experimental measurements and models that have been constructed to-date. Though ZPPR-15 measurements are the primary data requested for validation needs, other measurements on ZPPR, ZPR-6, and ZPR-9 in support of the Clinch River Breeder Reactor (CRBR) and Fast Test Reactor (FFTF) should also be considered important for future software validation needs. In this manuscript, the details of available measurements on ZPR-3, ZPR-6, ZPR-9, and ZPPR facilities are summarized, and a general organization of the web interface is displayed. Many of the documents associated with the measurements are export controlled information so access to the database will also have to be controlled.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

Comprehensive Solutions for Integration of Solar Resources into Grid Operations

The need for proactive closed-loop integration of uncertainty information into system operations and probability-based controls is widely recognized, but rarely implemented in system operations. Proactive integration for this project means that the information concerning expected uncertainty ranges for net load and balancing requirements, including required balancing capacity, ramping and ramp duration characteristics, will be fed back into the generation commitment and dispatch algorithms to modify their performance so that potential shortages of these characteristics can be prevented. This basic, yet important, premise is the motivating factor for this project. The achieved project goal is to demonstrate the benefit of such a system. The project quantifies future uncertainties, predicts additional system balancing needs including the prediction intervals for capacity and ramping requirements of future dispatch intervals, evaluates the impacts of uncertainties on transmission including the risk of overloads and voltage problems, and explores opportunities for intra-hour generation adjustments helping to provide more flexibility for system operators. The resulting benefits culminate in more reliable grid operation in the face of increased system uncertainty and variability caused by solar power. The project identifies that solar power does not require special separate penetration level restrictions or penalization for its intermittency. Ultimately, the collective consideration of all sources of intermittency distributed over a wide area unified with the comprehensive evaluation of various elements of balancing process, i.e. capacity, ramping, and energy requirements, help system operators more robustly and effectively balance generation against load and interchange. This project showed that doing so can facilitate more solar and other renewable resources on the grid without compromising reliability and control performance. Efforts during the project included developing and integrating advanced probabilistic solar forecasts, including distributed PV forecasts, into closed –loop decision making processes. Additionally, new uncertainty quantifications methods and tools for the direct integration of uncertainty and variability information into grid operations at the transmission and distribution levels were developed and tested. During Phase 1, project work focused heavily on the design, development and demonstration of a set of processes and tools that could reliably and efficiently incorporate solar power into California’s grid operations. In Phase 2, connectivity between the ramping analysis tools and market applications software were completed, multiple dispatch scenarios demonstrated a successful reduction of overall uncertainty and an analysis to quantify increases in system operator reliability, and the transmission and distribution system uncertainty prediction tool was introduced to system operation engineers in a live webinar. The project met its goals, the experiments prove the advancements to methods and tools, when working together, are beneficial to not only the California Independent System Operator, but the benefits are transferable to other system operators in the United States.

14 SOLAR ENERGY↗

DOE OSTI2023

Stochastic Look-Ahead Commitment: A Case Study in MISO

This paper introduces the Stochastic Look Ahead Commitment (SLAC) software prototyped and tested for the Midcontinent Independent System Operator (MISO) look ahead commitment process. SLAC can incorporate hundreds of wind, load, and net scheduled interchange (NSI) uncertainty scenarios. It uses a progressive hedging method to solve a novel two-stage stochastic unit commitment. The first stage commitment decisions, made only for those generators whose decision to commit or not in each time period cannot be deferred, can cover the uncertainties within the next three hours. The second stage includes both the dispatch for each of the scenarios and the commitment decisions that can be deferred. Study results on 15 MISO production days show that SLAC may bring economic and reliability benefits under uncertainty.

MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Belle II Conditions Database

The Belle II experiment at KEK is preparing for taking first collision data in early 2018. For the success of the experiment it is essential to have information about varying conditions available to systems worldwide in a fast and efficient manner that is straightforward for both the user and maintainer. The Belle II Conditions Database was designed to make maintenance as easy as possible. To this end, a HTTP REST service was developed with industry-standard tools such as Swagger for the API interface development, Payara for the Java EE application server, and the Hazelcast in-memory data grid for support of scalable caching as well as transparent distribution of the service across multiple sites. On the client side, the online and offline software has to be able to obtain conditions data from the Belle II Conditions Database in a robust and reliable way under very different situations. As such the client side interface to the Belle II Conditions Database has been designed with a variety of access mechanisms which allow the software to be used with and without an internet connection. Different methods to access the payload information are implemented to allow for a high level of customization per site and to simplify testing of new payloads locally. Changes to the conditions data are usually handled transparently but users can actively check whether an object has changed or register callback functions to be called whenever a conditions data object is updated. In addition a command line user interface has been developed to simplify inspection and modification of the database contents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

TASK ALLOCATION IN GEO-DISTRIBUTED CYBER-PHYSICAL SYSTEMS

This paper studies the task allocation algorithm for a distributed test facility (DTF), which aims to assemble geo-distributed cyber (software) and physical (hardware in the loop components into a prototype cyber-physical system (CPS). This allows low cost testing on an early conceptual prototype (ECP) of the ultimate CPS (UCPS) to be developed. The DTF provides an instrumentation interface for carrying out reliability experiments remotely such as fault propagation analysis and in-situ testing of hardware and software components in a simulated environment. Unfortunately, the geo-distribution introduces an overhead that is not inherent to the UCPS, i.e. a significant time delay in communication that threatens the stability of the ECP and is not an appropriate representation of the behavior of the UCPS. This can be mitigated by implementing a task allocation algorithm to find a suitable configuration and assign the software components to appropriate computational locations, dynamically. This would allow the ECP to operate more efficiently with less probability of being unstable due to the delays introduced by geo-distribution. The task allocation algorithm proposed in this work uses a Monte Carlo approach along with Dynamic Programming to identify the optimal network configuration to keep the time delays to a minimum.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

Task allocation in geo-distributed cyber-physical systems - 256

This paper studies the task allocation algorithm for a distributed test facility (DTF), which aims to assemble geo-distributed cyber (software) and physical (hardware in the loop) components into a prototype cyber-physical system (CPS). This allows low cost testing on an early conceptual prototype (ECP) of the ultimate CPS (UCPS) to be developed. The DTF provides an instrumentation interface for carrying out reliability experiments remotely such as fault propagation analysis and in-situ testing of hardware and software components in a simulated environment. Unfortunately, the geo-distribution introduces an overhead that is not inherent to the UCPS, i.e. a significant time delay in communication that threatens the stability of the ECP and is not an appropriate representation of the behavior of the UCPS. This can be mitigated by implementing a task allocation algorithm to find a suitable configuration and assign the software components to appropriate computational locations, dynamically. This would allow the ECP to operate more efficiently with less probability of being unstable due to the delays introduced by geo-distribution. The task allocation algorithm proposed in this work uses a Monte Carlo approach along with Dynamic Programming to identify the optimal network configuration to keep the time delays to a minimum. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Digitizing Today’s Buildings in the Real World: Lessons from Field Demonstrations

Digital twins, created by generating a virtual replica of a building, enable safe evaluation of operational scenarios and applications like fault detection and diagnosis and advanced controls. However, a prerequisite is the creation of a machine-readable digital representation of a building, currently hindered by fragmented information scattered across mechanical drawings, point lists, and natural language sequences. As a result, digital twin development remains labor-intensive, error-prone, and difficult to validate. To address these challenges, two efforts from ASHRAE aim to support the digitalization of buildings. ASHRAE s223 establishes a semantic model of buildings, representing system components, configuration, and data sources. ASHRAE s231 defines a vendor-neutral programming language for expressing their control logic. As the industry evaluates implementing them in their products, understanding the challenges that vendors and implementers may face is crucial. In this paper, we present findings and lessons learned from field demonstrations in five buildings that implemented control applications using ASHRAE s223 and s231. The demonstrations highlight how semantic modeling and formalized control descriptions can significantly reduce software development time, manual point mapping, and hard-coding. Beyond time efficiency, they enable reliable automation by minimizing human interpretation and providing a means for consistency across projects. We describe the processes and best practices for model creation and model usage, from translating heterogeneous building documentation into semantic representations to implementing control logic in real-world systems. Finally, we discuss the challenges that persist, including integration with legacy software environments, gaps in interoperability, and the level of expertise still required to effectively leverage semantic models.

Prakash, Anand Krishnan↗

DOE OSTI2018

Executive Summary to PDCI Oscillation Damping Controller Software Documentation

This report serves as the executive summary to the comprehensive document that describes the software, control logic, and operational functions of the Pacific DC Intertie (PDCI) Oscillation Damping Controller. The purpose of the damping controller (DCON) is to mitigate inter-area oscillations in the Western Interconnection (WI) by active improvement of oscillatory mode damping using phasor measurement unit (PMU) feedback to modulate power flow in the PDCI. This report provides the high level descriptions, diagrams, and charts to receive a basic understanding of the organization and structure of the DCON software. This report complements the much longer comprehensive software document, and it does not include any proprietary information as the more comprehensive report does. The level of detail provided by the comprehensive report on the software documentation is intended to assist with the process needed to obtain compliance for North American Electric Reliability Corporation Critical Infrastructure Protection (NERC-CIP) as a Bulk energy system Cyber Asset (BCA) device. That report organizes, summarizes, and presents the charts, figures, and flow diagrams that detail the organization and function of the damping controller software. The PDCI Wide-Area Damping Controller is the result of a collaboration between Sandia National Laboratories (SNL), Bonneville Power Administration (BPA), Montana Tech University (MTU), and the Department of Energy (DOE).

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2015

WE-G-BRA-06: Application of Systems and Control Theory-Based Hazard Analysis to Radiotherapy

Purpose: The process of delivering radiation occurs in a complex socio-technical system heavily reliant on human operators. Furthermore, both humans and software are notoriously challenging to account for in traditional hazard analysis models. High reliability industries such as aviation have approached this problem through using hazard analysis techniques grounded in systems and control theory. The purpose of this work is to apply the Systems Theoretic Accident Model Processes (STAMP) hazard model to radiotherapy. In particular, the System-Theoretic Process Analysis (STPA) approach is used to perform a hazard analysis of a proposed on-line adaptive cranial radiosurgery procedure that omits the CT Simulation step and uses only CBCT for planning, localization, and treatment. Methods: The STPA procedure first requires the definition of high-level accidents and hazards leading to those accidents. From there, hierarchical control structures were created followed by the identification and description of control actions for each control structure. Utilizing these control structures, unsafe states of each control action were created. Scenarios contributing to unsafe control action states were then identified and translated into system requirements to constrain process behavior within safe boundaries. Results: Ten control structures were created for this new CBCT-only process which covered the areas of hospital and department management, treatment design and delivery, and vendor service. Twenty three control actions were identified that contributed to over 80 unsafe states of those control actions resulting in over 220 failure scenarios. Conclusion: The interaction of people, hardware, and software are highlighted through the STPA approach. STPA provides a hierarchical model for understanding the role of management decisions in impacting system safety so that a process design requirement can be traced back to the hazard and accident that it is intended to mitigate. Varian Medical Systems, Inc.

60 APPLIED LIFE SCIENCES↗