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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

3D Modeling of Safety-Related Upgrade Pilot Project

Constellation Energy and the United States Department of Energy (DOE) have established a public/private partnership to implement a pilot digital upgrade to replace legacy analog, safety-related reactor protection and emergency safety feature actuation systems (RPS/ESFAS) with modern digital systems. This effort is occurring at Constellation’s Limerick Generating Station. This project is being performed in accordance with industry processes that have been adapted to better support digital upgrades. These processes include IP-ENG-001, Standard Design Process, NISP-EN-04, Standard Digital Engineering Process and Electric Power Research Institute Report 3002011816, Digital Engineering Guide. The Light Water Reactor Sustainability (LWRS) Program at the Idaho National Laboratory (INL) has been supporting this effort. Latest INL HFE efforts in support of this project have focused on definition and implementation of the Human Factors Engineering (HFE) Program in support of Constellation design and related licensing efforts. This paper will present the development of the HFE 3D modeling execution of the Main Control Room safety upgrades. New equipment and modifications are planned for upgrading the new safety systems. 3D modeling allows for visualization of the new equipment and modifications to be shared with engineering and design teams for evaluation and review. Anthropometric considerations such as sight lines and functional reach can be evaluated directly using the 3D model. This effort has helped to provide visualizations for additional review with operations personnel and project stakeholders.

3D Modeling↗
DOE OSTI2021

OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations

We present OpenAWSEM and Open3SPN2, new cross-compatible implementations of coarse-grained models for protein (AWSEM) and DNA (3SPN2) molecular dynamics simulations within the OpenMM framework. These new implementations retain the chemical accuracy and intrinsic efficiency of the original models while adding GPU acceleration and the ease of forcefield modification provided by OpenMM’s Custom Forces software framework. By utilizing GPUs, we achieve around a 30-fold speedup in protein and protein-DNA simulations over the existing LAMMPS-based implementations running on a single CPU core. We showcase the benefits of OpenMM’s Custom Forces framework by devising and implementing two new potentials that allow us to address important aspects of protein folding and structure prediction and by testing the ability of the combined OpenAWSEM and Open3SPN2 to model protein-DNA binding. The first potential is used to describe the changes in effective interactions that occur as a protein becomes partially buried in a membrane. We also introduced an interaction to describe proteins with multiple disulfide bonds. Using simple pairwise disulfide bonding terms results in unphysical clustering of cysteine residues, posing a problem when simulating the folding of proteins with many cysteines. We now can computationally reproduce Anfinsen’s early Nobel prize winning experiments by using OpenMM’s Custom Forces framework to introduce a multi-body disulfide bonding term that prevents unphysical clustering. Our protein-DNA simulations show that the binding landscape is funneled towards structures that are quite similar to those found using experiments. In summary, this paper provides a simulation tool for the molecular biophysics community that is both easy to use and sufficiently efficient to simulate large proteins and large protein-DNA systems that are central to many cellular processes. These codes should facilitate the interplay between molecular simulations and cellular studies, which have been hampered by the large mismatch between the time and length scales accessible to molecular simulations and those relevant to cell biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Wyoming CarbonSAFE: Advancing Commercialization of Low-Carbon Energy Technologies in Fossil-Rich Wyoming

Wyoming’s Powder River Basin (PRB) is the most prolific coal producer and exporter in the United States and the State of Wyoming’s largest oil-producing basin. In addition to being a leading energy producer, the PRB is the site of research programs whose aim is to develop and integrate low-carbon technologies into existing fossil fuel energy industries. Much of the PRB’s low-carbon research is focused around Dry Fork Station (DFS), which is the newest coal-fired power station in the western US. Currently, DFS hosts five carbon capture projects, including pilot-scale capture projects that utilize different capture technologies and a full front-end engineering and design (FEED) study, a commercial CO 2 pipeline for nearby CO 2 -enhanced oil recovery industry, and is also co-located with the Wyoming Integrated Test Center, which is a host facility for unconventional carbon utilization research (i.e. flue gas carbon-to-products innovations). DFS is also the host site for the Wyoming CarbonSAFE project. Wyoming CarbonSAFE, funded by the Department of Energy/National Energy Technology Laboratory, is a multi-phased program (currently in Phase II) whose core objective is developing and validating storage sites within a complex capable of storing 50 million metric tonnes of CO 2 over a 30 year project period using carbon capture, utilization and storage (CCUS). This paper will provide an overview of the project to-date, showing that CarbonSAFE goals are achievable with respect to geologic, environmental, regulatory, CO 2 source and economic conditions, and why the State of Wyoming offers one of the more favorable environments to advance the commercialization studies. In 2019, the project team designed and completed a ~10,000 foot stratigraphic test well just south of DFS. From this well, the team collected over 600 feet of core, fluid samples from target injection zones, and a full petrophysical log suite. In addition, legacy 2D seismic lines were acquired and a 3D seismic survey was acquired in the fall of 2020. The objective of these field activities has been to identify and characterize target storage reservoirs and associated caprock. This complex has several reservoirs that could meet commercial injection goals, and over 4000 feet of associated caprock. Simulations of site performance suggest that stacked injection provides the most effective storage strategy, and would necessitate several sites within the greater complex to meet final project injection goals. Other work within this project includes the development of a business-case around proximal fields with CO 2 -enhanced oil recovery potential and existing tax credits, assessment of regulatory conditions, including pore space ownership and Class VI injection well permitting requirements, implementation of a robust public outreach Electronic copy available at: https://ssrn.com/abstract=3821220 GHGT-15 McLaughlin 2 program, and surface site characterization activities that have focused on environmental factors. In the PRB and at DFS, the State of Wyoming and other entities have made carbon management a priority of its future energy industry by providing a regulatory and business framework that is favorable to advancing these technologies. These endeavors will become more realistic with the successful implementation of Wyoming CarbonSAFE, and its ability to secure and validate commercial-scale CCUS at the center of Wyoming’s premier low-carbon research efforts.

McLaughlin, Fred↗
DOE OSTI2020

CReST-VCT System Integration Framework

In this paper, we propose a system integration framework for deploying the Coordinated Real-time Sub-Transmission Volt-var Control Tool (CReST VCT) functionality between the transmission system, the distribution system, and DERs. This represents one possible set of design choices to implement the coordinated optimization capabilities in an operating environment. The framework provides the following: An architectural reference model that describes how the CReST VCT solution maps into a broader grid architecture that accommodates and enables higher levels of DER penetration and utilization: A system integration reference model that defines a possible allocation of CReST VCT functionality within a utility’s operational environment. This includes one possible system design approach for allocation of functionality within software and protocol selections across the various interfaces; A list of potential performance and security issues that should be considered during an implementation. This framework does not represent a specific implementation of the CReST VCT algorithm or integration into a specific utility environment. It is intended to serve as a reference for those who plan to implement such a solution into their environment. The general model provided by the framework can be tailored to a specific environment based on its specific constraints and requirements.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Neuromorphic Processing and Sensing for Interception

Interception of a moving and potentially evading target can be a challenging problem, in particular for conditions in which the target may be moving at high speeds and difficult to detect. We have proposed to merge two Sandia LDRD efforts, the SPARR Spiking/Processing Array (neuromorphic event-driven sensing) and the Dragonfly-Inspired Algorithms for Intercept- Trajectory Planning (neural-inspired algorithms for interception) toward a unified system with direct application to national security. Neuromorphic systems demonstrate the most potential for speed and efficiency gains when communication is event-driven and computations are simple but parallelizable. Accordingly, we anticipate fully realizing potential benefits from a neuromorphic interception system if event-driven sensing is combined with processing and acting also implemented on event-driven (spiking) systems. We have successfully translated a neural-inspired interception algorithm to a neural network architecture for evaluation on neuromorphic hardware. Preliminary implementations of the neural network designed for implementation on the Loihi chip are still too immature for conclusive evaluation, but the results of this effort have demonstrated a viable path for a previously developed dragonfly-inspired interception algorithm to be implemented on neuromorphic hardware.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Shape Optimization for Control and Isolation of Structural Vibrations in Aerospace and Defense Applications

Among the main challenges in shape optimization is the coupling of Finite Element Method (FEM) codes in a way that facilitates efficient computation of shape derivatives. This is particularly difficult with multi-physics problems involving legacy codes, where the costs of implementing and maintaining shape derivative capabilities are prohibitive. There are two mathematically equivalent approaches to computing the shape derivative: the volume method, and the boundary method. Each has a major drawback: the boundary method is less accurate, while the volume method is more invasive to the FEM code. Prior implementations of shape derivatives at Sandia have been based on the volume method. We introduce the strip method, which computes shape derivatives on a strip adjacent to the boundary. The strip method makes code coupling simple. Like the boundary method, it queries the state and adjoint solutions at quadrature nodes, but requires no knowledge of the FEM code implementations. At the same time, it exhibits the higher accuracy of the volume method. The development of the strip method also offers us the opportunity to share some lessons learned about implementing the volume method and boundary method, to show shape optimization results on problems of interest, and to begin addressing the other main challenges at hand: constraints on optimized shapes, and their interplay with optimization algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The Distribution of U.S. Electric Utility Revenue Decoupling Rate Impacts from 2005 to 2017

Investments in energy efficiency and distributed generation reduce electric utility retail sales. Since electric utilities have historically collected a large portion of revenues from volumetric energy rates (¢/kWh), such reductions in sales can impact the utility’s ability to sufficiently recover non-production costs. Regulatory mechanisms that “decouple” utility revenues from sales were implemented to help make the utility indifferent to energy efficiency and distributed generation by ensuring the utility is able to collect an allowed level of revenue each year regardless of its sales. However, noticeable and consistent surcharges over time may create the perception of an incorrectly designed or implemented decoupling mechanism. To date, there are limited quantitative analyses of the rate adjustments due to decoupling mechanisms implemented among U.S. electric utilities (see Morgan, 2013). Given the recent rapid increase in distributed energy resource (DER) adoption in some states and utility service territories, consumers may be facing more prevalent and ongoing decoupling surcharges. This, in turn, may undermine stakeholder support for implementation of decoupling mechanisms and the associated utility support for energy efficiency and DERs. To determine the size of retail rate adjustments associated with decoupling mechanisms and whether they have a tendency towards bill surcharges or credits, we analyzed a large dataset of historical annual decoupling rate adjustments for 21 electric utilities in 11 states between 2005 and 2017. We found that decoupling mechanisms adjusted rates, both up and down, between rate cases, and the majority of those adjustments (54 percent) are small (within a range of -1 to 1 percent). However, we also found that 64 percent of the rate adjustment observations in our sample showed a positive rate adjustment. Importantly, once a surcharge is applied there is an 86 percent chance that there will be a surcharge in the next year as well. While our analysis did not seek to understand the root causes for such results, some possible factors include the accuracy of revenue requirement forecasts, emerging structural changes in customer use and production of energy, misaligned financial motivation, and other factors that influence sales (e.g., economic recession).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Institutional Computing: Annual Progress Report, Precision early universe simulations to constrain nuclear reactions and beyond standard model physics

The current one-year allocation (w20 qburst) is the first year in a two year allocation of the same name. The project has supported two publications in peer-review journals, another manuscript in preparation for publication, a white paper for the Astro2020 Decadal Survey, and a number of talks (see below). Code development continues on implementing a neutrino quantum kinetic equation solver into BURST, now called QBURST. While implementing coherent and forward-scattering processes into the dynamical neutrino evolution equations, multiple numerical issues have appeared. We have remedied a number of these issues through extensive debugging and testing, which include streamlining interpolation and implementing new ODE integration techniques. Further testing is required to solve the problem at a precision of better than one part in 10 6 . We expect that we will understand the numerical difficulties and implement solutions by end of year 2021.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Replicated Computational Results (RCR) Report for "Adaptive Precision Block-Jacobi for High Performance Preconditioning in the Ginkgo Linear Algebra Software''

In, a practical implementation of a novel adaptive precision block-Jacobi preconditioner is introduced. In particular, the authors present a heavily-tuned GPU implementation of the adaptive precision block-Jacobi preconditioner within the Ginkgo numerical linear algebra library. The performance of the methodology and implementation is demonstrated using the proposed preconditioning scheme within Ginkgo’s high-performance Conjugate Gradient (CG) implementation on an NVIDIA Volta GPU. In this report, we replicate a subset of the computational results presented in. The focus is generating results from Fig. 9 to evaluate the performance of using Ginkgo’s CG solver integrated with either the full or the adaptive precision block-Jacobi preconditioner applied to a variety of test cases

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

An Overview of Gemma FY20 Verification Activities

Gemma verification activities for FY20 can be divided into three categories: the development of specialized quadrature rules, initial progress towards the development of manufactured solutions for code verification, and automated code-verification testing. In the method-of-moments implementation of the electric-field integral equation, the presence of a Green’s function in the four-dimensional integrals yields singularities in the integrand when two elements are nearby. To address these challenges, we have developed quadrature rules to integrate the functions through which the singularities can be characterized. Code verification is necessary to develop confidence in the implementation of the numerical methods in Gemma. Therefore, we have begun investigating the use of manufactured solutions to more thoroughly verify Gemma. Manufactured solutions provide greater flexibility for testing aspects of the code; however, the aforementioned singularities provide challenges, and existing work is limited in rigor and quantity. Finally, we have implemented automated code-verification testing using the VVTest framework to automate the mesh refinement and execution of a Gemma simulation to generate mesh convergence data. This infrastructure computes the observed order of accuracy from these data and compares it with the theoretical order of accuracy to either develop confidence in the implementation of the numerical methods or detect coding errors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Verification Testing For Solid-Element Material Models 11-19 in DYNA3D/ParaDyn

This technical report documents the creation and implementation of verification tests for solid-element material models 11 through 19 available in DYNA3D/ParaDyn. The verification tests covered all aspects of each material model, except for the Weibull distribution functionality in material models 15 and 19. General test cases were created to verify the elastic and plastic behavior of the material models. Other additional tests were developed to examine the intricacies of each material model. Each test involved the use a kinematic load case and specification of material parameters necessary to activate corresponding features of the material model. The load cases prescribed the full time history of the kinematic motion for the solid elements, and these loads are independent of the material model or element formulation. When possible, closed form solutions were then derived for each verification test in a continuum setting. The DYNA3D simulations for each test were carried out over a unit time interval, t ϵ [0, 1], and the as implemented DYNA3D response was compared to the closed form solutions evaluated at discrete points in time. A relative error measure was determined for each test to justify the proper implementation of the material model. The relative errors comparing the DYNA3D solution to the analytical solution were, in general, on the order of machine precision except where noted. This signifies the proper implementation of solid-element material models 11-19. In the development of these verification tests, six bugs were found and fixed in the source code. Additionally, this work generated eighteen DYNA3D input decks and answer extraction scripts in the DYNA3D/ParaDyn Software Quality Assurance test suite, which are comprised of a total of 285 solid-element tests. Testing for each material model utilizes two input decks and answer extraction scripts, where one focuses on the linear elastic response and the other examines the inelastic and remaining functionalities of the material model. In total, this work added 285 individual verification test problems in the DYNA3D/ParaDyn test suite.

42 ENGINEERING↗
DOE OSTI2021

Cross Section Generation Capability in Griffin

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code reads multigroup cross sections in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. The implementation of the cross section generation capability in Griffin was initiated last year by plugging in the cross section application programming interface (CSAPI) and reviewing the methodologies for treating particulate fuels. The focus this year was on improving the CSAPI integration and implementing advanced self-shielding methods for applications to advanced reactor problems with TRISO fuels. First, the process for cross section library generation was updated to accurately and rigorously produce isotopic cross section data. Second, the equivalent Dancoff factor cell method performing slowing down calculations on the fly for the resonance treatment was implemented in CSAPI to improve the accuracy of effective multigroup cross sections in the resonance energy range. Third, the iterative local spatial self-shielding method was implemented under the calculation framework of the equivalent Dancoff factor cell method to accurately deal with the double heterogeneity effect of particulate fuel. The updated CSAPI with the advanced self-shielding methods, together with the cross section libraries generated based on the improved process, were tested for pin-cell, unit-cell, and fuel assembly problems with various resonance self-shielding conditions based on very high temperature reactor, high temperature test reactor, and Empire benchmark cores, indicating that the updated CSAPI in Griffin is able to produce multigroup cross sections accurately and efficiently. We also showed that the methodology worked well for pebble bed fuel from HTR-10, but the capability still needs to be fully integrated into CSAPI. In the future, further benchmark tests will be performed for various thermal reactor core problems, including particulate fuel-based pebble bed reactors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Transient Efficiency Flexibility and Reliability Optimization of Coal-Fired Power Plants: Model-Predictive Control Library Development (Report)

This document pertains to the reporting requirements of DOE contract FE-0031767. The document covers the development of a model predictive control (MPC) library for implementing MPC for a general dynamic system. The library is implemented in a standardized manner in Matlab/Simulink, where core functions on model prediction, linearization and formulation and solution of a quadratic programming (QP) optimization problem is done in the core library - independent of the specific application. The user can provide the application-specific dynamic model in continuous and discrete time, to rapidly implement and test the MPC performance in a desktop simulation. The MPC optimization objective and constraints are also easily configured via an Excel file to allow iterative refinement as needed. Finally, the MPC library enables a rapid deployment to a target environment through auto C-code generation and containerization. The MPC library works seamlessly with the model based estimation (MBE) library to obtain the overall output feedback control solution. In this program, the reduced order model (ROM) of a coal-fired power plant (CFPP) is used to implement and test the MPC solution.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Weighted Average Percentage Change of Quantifiable Parameters for Wireless and Wired Manufacturing Networks

In industry, companies are constantly trying to boost - the efficiency of their industrial production, and several of these companies have implemented Wireless Fidelity (WiFi) to increase their efficiency. This research concentrates on looking at different referring papers in an attempt to quantify the amount of efficiency or change in values of different parameters to measure the overall impact produced by implementing wireless service in the manufacturing plant. The results found were that implementing wireless connections, and in most cases, Wi-Fi, might produce efficiencies normally ranging from 17%-34% depending on what each industry weighted or prioritized. These percentage changes could be used to decide if implementing wireless manufacturing is soluble, or if it might not be necessary at this moment. The amount of percentage change differs from place to place, yet a general way of averaging the changes brought by wireless is discussed and calculated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Draft Methodology for Cybersecurity Analysis for Adoption of Wireless Technology in Nuclear Power Plants

The report is delivered as DOE-NE Cybersecurity Program Milestone M2CT-22IN1104014-Industry cybersecurity guidance adoption status. The milestone is specifically to document the process and the status of the efforts towards developing guidance in support of industry’s adoption of wireless communication technologies. To transform the operation of nuclear power plants, including domestic light-water reactors, advanced reactors, microreactors, and fission battery, for grid and non-grid applications, secure and resilient wireless capabilities are required. In addition, to realize new operational concepts such as autonomous operation and remote monitoring, advanced sensor, and instrumentation, wireless technology is essential. However, industry implementation is low, and there is no technical basis for how to understand and address potential risks for wireless communications for critical plant functions. A methodology with a technical basis for implementing secure wireless communication is crucial. This wireless adoption methodology is intended to assist a licensee in identifying an appropriate technological approach for securing wireless communications in nuclear power plant. However, this methodology does not provide guidance for addressing wireless design criteria or for addressing all the cybersecurity commitments in licensees’ cybersecurity plans (CSPs) including addressing security impact analysis that a licensee must perform before an update to a Critical Digital Asset (CDA). This methodology guides a licensee through a process of evaluating a proposed wireless implementation and drafting a plant change notification for an example use case. The example is a generic/nonproprietary version of the first test case of the methodology, which, if successfully implemented, is part of the consideration for protecting other functions’ use of wireless in a cybersecure manner.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Adaptive Sampling for In Situ Cloud Probe (Final Report)

Clouds play a leading role in the Earth's global energy and solar radiation balance and hydrological cycle. Improving cloud models requires detailed information on the cloud microphysical properties, such as droplet size distribution and number density, liquid water content and cloud composition (droplets, ice particles), which can only be provided by aerial in situ measurements. However, for many atmospheric measurement instruments, the lack of flexibility in selecting the operational mode during operation can lead to uncertainties in sampling and measurement characteristics under continuously varying atmospheric conditions. This SBIR project is developing an advanced, compact optical imaging technology for in situ characterization of cloud hydrometeors. The development involves a deep modification of the existing Mesa Photonics’ Cloud Droplet Measurement System (CDMS) in order to implement real-time automatic adaptive sampling based on the acquired in situ data and environmental parameters. The new system, CDMS-2, implements two measurement modes: side-scatter imaging for smaller hydrometeors and direct bright-field-illumination imaging for larger hydrometeors in a significantly larger sample volume. The system measures the droplet size distribution (DSD) and number density with an added capability of discriminating between liquid water and ice hydrometeors (based on polarization-resolved side-scatter imaging). The instrument will implement automatic switching or alternating between the regular side-scatter imaging mode and sparse/large hydrometeor mode (based on the acquired data). Other adaptive sampling capabilities include variable sample volume and dynamic range (based on the measured DSD). The preferred deployment platforms are uncrewed aircraft systems (UAS) and tethered balloon/kite systems (TBS). The Phase I project achieved (or exceeded) the goals listed in the Work Plan. A CDMS-2 laboratory prototype implementing the polarization-resolved side-scatter imaging mode and direct bright-field-illumination imaging mode was designed and built. Additional capabilities included the variable illumination pulse energy and sample volume. The smallest detectable droplet diameter was improved to 3–4 μm (from the nominal 10 μm value specified for the original CDMS). Discrimination between water droplets and ice particles was experimentally demonstrated. The Phase I prototype was extensively tested and calibrated in the laboratory and also tested in the Pi Cloud Chamber at Michigan Technological University (MTU). The two intensive experimental campaigns at MTU provided unique opportunities of testing the CDMS-2 laboratory prototype under realistic warm and mixed-phase cloud conditions (stable for long periods of time), testing different sampling modes and intercomparing the CDMS-2 prototype to other co-located cloud characterization instruments. The Phase I project successfully demonstrated the feasibility of the proposed technology and identified the engineering challenges of designing a field deployable prototype instrument in Phase II. The Phase I study provides a solid basis for development, characterization and field-testing of the proposed advanced cloud probe with adaptive sampling in Phase II followed by commercialization of the technology in Phase III.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale (V.2.0)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Therefore, the resilience challenge for extreme-scale HPC systems requires coordination between various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. Also, due to practical limits on power consumption in future HPC systems, they are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. Therefore, the techniques that seek to improve resilience must navigate the complex trade-off space between resilience and the overheads to power consumption and performance. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods to integrate the various HPC resilience techniques into composite solutions, nor are there methods to holistically evaluate the adequacy and efficacy of such solutions in terms of their protection coverage, and their performance & power efficiency characteristics. Additionally, few implementations of current resilience solutions are portable to newer architectures and software environments that will be deployed on future systems. We developed a new structured approach to the management of HPC resilience using the concept of resilience-based design patterns. In general, a design pattern is a repeatable solution to a commonly occurring problem. We identified the well-known solutions that are commonly used to deal with faults, errors and failures in HPC systems. In the initial design patterns specification (version 1.0), we described the various solutions, which address specific problems in the design of resilient HPC environments, in the form of patterns. Each pattern describes a problem caused by a fault, error or failure event in an HPC environment, and then describes the core of the solution of the problem in such a way that this solution may be adapted to different systems and implemented at different layers of the system stack. The catalog of these resilience design patterns provides designers with a collection of design elements. To construct complete resilience solutions using combinations of various patterns, we defined a framework that enhances HPC designers' understanding of the important constraints and the opportunities for the design patterns to be implemented and deployed at various layers of the system stack. The design framework is also useful for establishing interfaces and mechanisms to coordinate flexible fault management across hardware and software components, as well as to consider the trade-off between performance, resilience, and power consumption when constructing a solution. The resilience design patterns specification version 1.1 included more detailed explanations of the pattern solutions, the context in which the patterns are applicable, and the implications for hardware or software design. It also provided several additional examples and detailed case studies to demonstrate the use of patterns to build realistic solutions. In version 1.2 of the specification document, we have improved the pattern descriptions, including graphical representations of the pattern components. These improvements are largely based on critical comments, feedback and suggestions received from pattern experts and readers of the previous versions of the specification. The pattern classification has been modified to further clarify the relationships between pattern categories. This version of the specification also introduces a pattern language for resilience design patterns. The pattern language presents the patterns in the catalog as a network, revealing the relations among the resilience patterns. The language provides designers with the means to explore alternative techniques for handling a specific fault model that may have different efficiency and complexity characteristics. Using the pattern language also enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack. The overall goal of this work is to provide hardware and software designers, as well as the users and operators of HPC systems, a systematic methodology for the design and evaluation of resilience technologies in HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner despite frequent faults, errors, and failures of various types. Version 2.0 expands the resilience design pattern classification and catalog to include self-stabilization patterns and reliability, availability and performance models for each structural pattern.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Engineering Computational Practices (Rev. 1)

This manual will attempt to motivate the use of an automated build system for the purposes of computational science and engineering. As part of this motivation, the surrounding computational practices of version control, documen tation, compute environment management, and regression testing will also be addressed as applied to the practice of computational engineering. Specifically, this manual intends to motivate the adoption of these traditional software engineering practices for use in research and production engineering simulation projects. This manual is not the first such effort in the greater scientific computing community. In fact, the authors relied heavily on the lesson plans of the Software Carpentry, established to teach computing skills to researchers in 1998. As the intention for this manual is to lay out fundamental practices of engineering computing, it will not attempt to fully teach the underlying concepts and will instead reference the well designed lesson plans of the Software Carpentry. Where possible, this manual will explain to general computing practices and concepts and limit discussion of specific software implementations to examples or vehicles for practice in concrete application. The specific software taught by the Software Carpentry curriculum is an excellent starting point to learn the core concepts of computational engi neering. However, the authors have found that applications to engineering simulation and analysis require translation of these software development concepts into the language and workflows of computational engineers. Adopting these computational tools may require engineers to re-imagine their workflows in some combination of traditional engineer ing and software concepts. It has also been necessary to extend existing software build systems for engineering practices beyond the simple wrap ping of engineering software execution. Where necessary, examples of specific software and their method of extension to engineering simulations will be given, with reference to the User Manual for recommended practical use. Where this manual relies on specific implementation examples, it should be understood that the practicing engineer may find that different software is more amenable to their specific work. It is always the overall collection of computational practices is more important than any specific software implementation. The ability to recognize which concepts are implemented by a software package will make a practicing engineer agile to changing project needs, computing resources, numeric solvers, programming languages, and even available funding.

42 ENGINEERING↗