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DOE OSTI2017

The Institute for Sustained Performance, Energy, and Resilience Final Project Report

Over the course of the five years of the Scientific Discovery through Advanced Computation (SciDAC-3) program, computational scientists working on behalf of the Department of Energy's Office of Science (DOE SC) exploited a new generation of petascale computing resources to make previously inaccessible discoveries in a broad range of disciplines including physics, chemistry, and materials science. The computing systems underpinning this work increased in performance potential from tens to hundreds of PFlop/s, but in the process evolving significantly from architectures in 2011, when SciDAC-3 began. Although Moore's law continues unabated, the end of Dennard scaling has necessitated a fundamental shift in computer architecture focused on power efficiency. To that end, processors are increasingly varied as they strive to satisfy performance, productivity, reliability, and energy efficiency in the face of divergent computational requirements. The diversity among these machines presents a number of challenges to merely porting today's scientific applications, much less achieving good performance. Therefore, at the beginning of SciDAC-3, USC and its collaborators anticipated that both vastly increased scale (e.g., more chips, more cores per chip, wider SIMD) and heterogeneity would exacerbate performance optimization challenges while simultaneously promoting the issues of energy and heterogeneity will exacerbate performance optimization challenges while simultaneously promoting the issues of energy consumption and resilience to the forefront. To ensure that DOE's computational scientists could successfully exploit emerging high performance computing (HPC) systems, DOE SC’s Advanced Scientific Computing Research Program (ASCR) funded the SciDAC-3 Institute for Sustained Performance, Energy, and Resilience (SUPER). Led by USC, this was a broadly based project with expertise in compilers and system tools, performance engineering, energy management, and resilience. SUPER followed the successful model developed in the previous SciDAC-2 Performance Engineering Research Institute (PERI) of leveraging the research investments DOE and others have made and integrating the results to create new capabilities beyond the reach of any one group. To accomplish this, SUPER was organized into multi-institution teams conducting the research activities in performance portability, energy efficiency, exascale resilience, and overall optimization. SUPER researchers also collaborated with other SciDAC-3 institutes, 13 of the 19 Scientific Computation Application Partnerships (SAP), as well as the broader DOE computational sciences community. These collaborations both focused our research on the real challenges facing petascale scientific computing as well as ensured the broad and immediate impact of the results of our research.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Human performance benefits gained by dynamic instructions compared to smart PDFs

Human performance benefits gained by dynamic instructions compared to smart PDFs In recent years multiple nuclear utilities have deployed an electronic work management solution to replace the traditional paper-based processes. There are many benefits of electronic work management solutions compared to paper processes, such as a more streamlined review and approval process of work packages and a better way to track and resolve any potential bottlenecks causing delays in the review process. These benefits have been recognized where electronic work management solutions have been successfully deployed. However the utilities also hoped the new solution would help the field worker conduct his/her job more efficiently, correctly, and safely. Unfortunately, the industry is now realizing that the deployed solutions did not fully help them reach that goal. The electronic work management solutions present the work instructions as an electronic copy (i.e., a portable document format (PDF)) of the paper instruction. The PDF versions used in these electronic work management solutions have some ability for data input, notes, and mark-ups, but are unable to provide many additional benefits compared to using paper. In fact, conducting work using a PDF on a tablet can be more cumbersome than with a paper instruction. For example, flipping back and forth in a paper instruction can be time consuming, but it is not at all as frustrating as scrolling back and forth on a tablet or continuously having to navigate between tabs. The researchers at Idaho National Laboratory (INL) approached the next step beyond smart PDFs from a human factors perspective. In close collaboration with multiple utilities they investigated how to present instruction content and how to design the interaction with the instruction to improve the workers performance and efficiency. Their solution is a dynamic presentation of the instruction that guides the worker through the correct path as well as ensuring the worker is on the correct component. The solution also automatically validates input and provides guidance if unexpected conditions are identified. A well-designed solution has the opportunity to vastly reduce the risk of human errors in the field, such as preventing actions on incorrect component or unintentionally skipping steps. The human factors researchers at INL leveraged their expertise, existing human performance tools, and a great amount of involvement from field workers in multiple utilities to develop and evaluate design concepts that will provide the human performance and efficiency benefits that the electronic work management solutions fall short to deliver. This paper will describe in detail how these new design concepts improve human performance.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

srlife : a software tool for estimating the life of high temperature concentrating solar receivers. Part I – metallic receivers

Here, this paper introduces srlife, a tool for estimating the structural service life of concentrating solar power (CSP) receivers operating at high temperatures. Supporting both metallic and ceramic receiver designs, srlife is available as open-source software at https://github.com/applied-material-modeling/srlife and can be installed via the PyPi package manager (https://pypi.org). Given basic receiver geometry and incident heat flux, the tool performs thermohydraulic and structural analysis and estimates the life of a receiver. Designed for easy integration into a software stack, including solar field and levelized cost analysis, the tool can be utilized for optimizing receiver designs to meet service life and economic targets. This paper is Part I in a two-part series. Part I discusses the analysis process used to estimate the life of metallic receivers, along with a description of the required input data. Additionally, several heuristics applied within srlife can reduce analysis time significantly while maintaining accurate life estimations for metallic receivers when compared to full analyses. Several examples demonstrating the utility of srlife in receiver design are also discussed. Part II focuses on the life estimation of ceramic receivers, using time-dependent reliability analysis and various ceramic failure models implemented in srlife.

Creep-fatigue analysis↗

DOE OSTI2018

SciDAC3 SUPER Performance Institute, University of Oregon Contributions (Final Report)

The SciDAC-3 Institute for Sustained Performance, Energy, and Resilience (SUPER) focused on developing technology and leveraging expertise towards ensuring that computational scientists could successfully exploit existing and emerging DOE high performance computing systems. To achieve this goal, SUPER was organized into research thrusts focusing on performance engineering, auto-tuning, performance tools, energy efficiency, resilience and multi-objective optimization, with a target of facilitating effective utilization of near term HPC systems. As described in this summary document, our teams’ significant insights into both application- and architecture-awareness drove numerous innovations across our stated research areas, while significantly improving the performance, portability, and functionality of numerous SciDAC partnership applications, enabling scientific simulation at unprecedented scale. Additionally, the tools, methodologies, and collaborations developed under this project will continue paying dividends as we face the challenges of forthcoming multi-petascale and exascale computing technologies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

PIPER: Performance Insight for Programmers and Exascale Runtimes: Guiding the Development of the Exascale Software Stack

The PIPER project set out to develop methodologies and software for measurement, analysis, attribution, and presentation of performance data for extreme-scale systems. Goals of the project were to support analysis of massive multi-scale parallelism, heterogeneous architectures, multi-faceted performance concerns, and to support both post-mortem performance analysis to identify program features that contribute to problematic performance and on-line performance analysis to drive adaptation. This final report summarizes the research and development activity at Rice University as part of the PIPER project. Producing a complete suite of performance tools for exascale platforms during the course of this project was impossible since both hardware and software for exascale systems is still a moving target. For that reason, the project focused broadly on the development of new techniques for measurement and analysis of performance on modern parallel architectures, enhancements to HPCToolkit’s software infrastructure to support our research goals or use on sophisticated applications, engaging developers of multithreaded runtimes to explore how support for tools should be integrated into their designs, engaging operating system developers with feature requests for enhanced monitoring support, engaging vendors with requests that they add hardware measure- ment capabilities and software interfaces needed by tools as they design new components of HPC platforms including processors, accelerators and networks, and finally collaborations with partners interested in using HPCToolkit to analyze and tune scalable parallel applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Fuel performance of chromium-coated zirconium alloy and silicon carbide accident tolerant fuel claddings

The U.S. Department of Energy’s Accident Tolerant Fuel program is focused on extending the time for fuel failure during postulated severe accidents compared to the standard UO2-Zr alloy fuel system. This research investigates the feasibility of two different chromium-coated cladding concepts, one of which is zirconium-alloy based and the other is composite-SiC based. Both claddings had 50µm coatings, deducted from the base layer thicknesses. The claddings were reported on, using the multi- physics fuel performance tool BISON, under steady-state PWR operating conditions as well as two transients: power ramp and a loss-of-coolant accident (LOCA). The chromium-coated claddings showed comparable thermo-mechanical performance to the reference Zircaloy-4 cladding. As chromium is reported to provide an order of magnitude improvement in oxidation resistance, it is expected to be a better alternative in accident scenarios. Simulation results for both concepts call for further experimental investigation as well as modeling of beyond design-basis accidents.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

GOTCHA

GOTCHA is a runtime API intercepting function calls between shared libraries. It is intended to be used by HPC Tools (i.e., performance analysis tools like Open/SpeedShop, HPCToolkit, TAU, etc.). 2:18 PMThese other tools can use Gotch to intercept interesting functions, such as MPI functions, and collect performance metrics about those functions. We intend for this to be open-source software that gets adopted by other open-s0urse tools that are used at LLNL.

Poliakoff, David↗

DOE OSTI2021

Machine learning application to single channel design of molten salt reactor

This study proposes a robust approach to quickly design a nuclear reactor core and explores the best performing machine learning (ML) technique for predicting feature parameters of the core. Here we implemented the approach into a hypothetical channel of molten salt reactors to demonstrate the applicability of the method. We prepared a Python tool, named Plankton, which couples to a reactor physics code and an optimization tool, and imports ML methods. The tool performs three consecutive phases: reactor database generation, machine learning application, and design optimization. We identified the extra trees method as the best performing estimator. With the estimator, we found nine optimum designs in total, one for each fuel-salt pair, and estimated all the performance metrics of the designs with a <5% prediction error compared to their actual values. U-Pu-NaCl fuel-salt gave promising results with the highest conversion ratio, the most negative feedback coefficient, and the lowest fast flux.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

LANL contribution to ryujin, an open source finite element solver

Ryujin (https://github.com/conservation-laws/ryujin) is a high-performance finite-element software for solving mathematical partial differential equations (PDEs) with dominant hyperbolic structures. The author of this request, Eric Tovar, is using Ryujin as a high-performance tool for his Mark Kac postdoctoral fellowship research at LANL. Eric would like to contribute openly to the ryujin software without changing its core functionality. This includes: (i) bug fixes; (ii) re-organization of code for performance and syntactic updates including documentation; (iii) implementation of new PDE numerical methods that align with the core solver; (iv) implementation of new initial state configurations for target applications.

Tovar, Eric↗

DOE OSTI2022

SBbadger: biochemical reaction networks with definable degree distributions

Abstract Motivation An essential step in developing computational tools for the inference, optimization and simulation of biochemical reaction networks is gauging tool performance against earlier efforts using an appropriate set of benchmarks. General strategies for the assembly of benchmark models include collection from the literature, creation via subnetwork extraction and de novo generation. However, with respect to biochemical reaction networks, these approaches and their associated tools are either poorly suited to generate models that reflect the wide range of properties found in natural biochemical networks or to do so in numbers that enable rigorous statistical analysis. Results In this work, we present SBbadger, a python-based software tool for the generation of synthetic biochemical reaction or metabolic networks with user-defined degree distributions, multiple available kinetic formalisms and a host of other definable properties. SBbadger thus enables the creation of benchmark model sets that reflect properties of biological systems and generate the kinetics and model structures typically targeted by computational analysis and inference software. Here, we detail the computational and algorithmic workflow of SBbadger, demonstrate its performance under various settings, provide sample outputs and compare it to currently available biochemical reaction network generation software. Availability and implementation SBbadger is implemented in Python and is freely available at https://github.com/sys-bio/SBbadger and via PyPI at https://pypi.org/project/SBbadger/. Documentation can be found at https://SBbadger.readthedocs.io. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

OpenMP Parallelization and Optimization of Graph-Based Machine Learning Algorithms

In this paper, we investigate the OpenMP parallelization and optimization of two novel data classification algorithms. The new algorithms are based on graph and PDE solution techniques and provide significant accuracy and performance advantages over traditional data classification algorithms in serial mode. The methods leverage the Nystrom extension to calculate eigenvalue/eigenvectors of the graph Laplacian and this is a self-contained module that can be used in conjunction with other graph-Laplacian based methods such as spectral clustering. We use performance tools to collect the hotspots and memory access of the serial codes and use OpenMP as the parallelization language to parallelize the most time-consuming parts. Where possible, we also use library routines. We then optimize the OpenMP implementations and detail the performance on traditional supercomputer nodes (in our case a Cray XC30), and test the optimization steps on emerging testbed systems based on Intel’s Knights Corner and Landing processors. We show both performance improvement and strong scaling behavior. Finally, a large number of optimization techniques and analyses are necessary before the algorithm reaches almost ideal scaling.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Silver-free Metallization Technology for Producing High Efficiency, Industrial Silicon Solar Cells

The goal of this project is to provide a commercially viable Ag-free metallization technology that will both reduce cost and increase efficiency of standard silicon solar cells. By removing silver from the front grid metallization and replacing it with lower cost nickel, copper, and tin metal, the front grid direct materials costs will decrease. This reduction in material costs should provide a path to meeting the Sunshot 2020 goal of 1 dollar / W DC . As of today, plated contacts are not widely implemented in large scale manufacturing. For organizations that wish to implement pilot scale manufacturing, only two equipment choices exist. These equipment manufacturers do not supply plating chemistry. The main goal of this project is to provide a chemistry and equipment solution to the industry that enables reliable manufacturing of plated contacts marked by passing reliability results and higher efficiencies than silver paste front grid contacts. To date, there have been several key findings that point to plated contacts performing equal to or better than the current state of the art silver paste contacts. Poor adhesion and reliability concerns are a few of the hurdles for plated contacts, specifically plated nickel directly on silicon. A key finding of the Phase 1 budget period is that the plated contacts have the same adhesion as the silver paste controls. This is a huge win for plated contacts. With very little optimization work, state of the art electrical results for plated contacts on laser ablated lines have been demonstrated with efficiencies up to 19.1% and fill factors ~80% on grid lines 40-50 um wide. The silver paste controls with similar line widths demonstrate similar electrical results. By optimizing the emitter and grid design for the plated contacts, it is expected that the electrical performance will exceed the silver paste controls. In addition, cells plated using Technic chemistry and equipment pass reliability testing; i.e. 1000 hours damp heat and 200 thermal cycles, with results similar to silver paste control cells. 100 cells have been processed through Technic’s novel demo plating tool built and installed during budget period 2. This plating tool performed consistently from cell to cell, providing gentle handling for the solar cells. An agreement has been signed with a cell manufacturer to process their cells through our plating chemistry and equipment. Their main focus for plated contacts is to reduce the direct materials cost by utilizing nickel, copper, and tin in place of silver paste. Based on current market conditions and cost model calculations, the overall savings offered by plated contacts is only 3.5% dollar/W versus silver paste contacts; however, the direct materials savings depend on the silver market. If silver prices increase, plated contacts may find a wider adoption in the solar industry in order to keep the direct materials costs down for front grid contacts.

14 SOLAR ENERGY↗

DOE OSTI2025

Expedition UT-GOM2-2 Methods

Methods used during the University of Texas (UT) Deepwater Hydrate Coring Expedition (UT-GOM2-2) include work done onboard the Helix Q4000 in the offshore Gulf of America (Gulf of Mexico), herein “the Gulf”, “dockside” in Salt Lake City, Utah, and some shore-based work in individual laboratories. The goal of this report is two-fold: to provide enough detail on the methods so they can be repeated by others; and to provide a reference document for the team to enhance cross-disciplinary understanding and knowledge. Methods include drilling operations, depth references and depth modification, downhole tool deployment, coring tool performance assessment, core processing, lithostratigraphy, biostratigraphy, as well as physical properties, including core logging and imaging, rock magnetism, dissolved methane concentration, hydrate saturation, microbiology, and geochemistry. An extensive amount of operational work and planning was required before mobilization of the expedition to permit, build mobile labs, and test downhole tools for deepwater drilling.

03 NATURAL GAS↗

DOE OSTI2022

Building Envelope Campaign – Program Design and Stakeholder Engagement

Building envelope technologies impact approximately 30% of the primary energy consumed by residential and commercial buildings. The Building Envelope Campaign (BEC), which is part of the Department of Energy’s Better Buildings Program, is a market transformation effort to help building owners and managers invest in high performance building envelope technologies for both new and existing commercial buildings. The success of the Campaign has depended on constructing a compelling program design plus organizing a technical team with ability to effectively recruit Participants and Supporters from across industry and keep them engaged.The design of the campaign included developing a strategy to leverage other technology campaigns within the Better Buildings program, identifying stakeholders (including diverse member groups that may have been underserved by previous technology campaigns), recruiting Supporters and Participants, and providing technical assistance in the form of a campaign-specific Building Envelope Performance tool and metric to help benchmark various building envelope options.Engagement had to overcome three main challenges – securing the Campaign Supporters/Participants, helping participants to use the envelope tool to evaluate project options, and getting those participants to submit successful envelope projects for evaluation and recognition by the program. The concepts are simple but program design/implementation and, in particular, sustaining stakeholder engagement can be challenging. This paper will highlight the approaches taken in: program design, engaging industry members, identifying and reaching underserved stakeholders, demonstrating benefits of high performance building envelope technologies and making the case for engaging in this campaign.

McLeod, Hayley↗

DOE OSTI2020

Performance Portability Evaluation of OpenCL Benchmarks across Intel and NVIDIA Platforms

We evaluate the capabilities of vendor-provided OpenCL implementations for performance portability across multiple computing platforms. The Rodinia benchmark suite is used for this evaluation. We apply the metric defined by Pennycook et al., and we use roofline efficiency from the Roofline performance model as the "performance efficiency" in the metric's definition. We found that the delivered performance portability is similar for several benchmarks, even if the roofline-based performance efficiencies across platforms are very different among the benchmarks. To help distinguish between these instances, we extend the metric by adding the standard deviation of the performance efficiencies for each benchmark. We argue that the standard deviation gives additional insight into performance portability assessment since it adds the performance variability across platforms. Additionally, we discuss the challenges to measure performance portability associated with algorithms and system software. In terms of algorithms, we need to carefully construct the benchmarks and appropriately use the concurrency available on a platform. In terms of system software, we depend on the vendor performance tools to support the desired programming model and runtime to be able to measure the metrics of interest.

GPU↗

DOE OSTI2023

Interface Problem Formulation Improvements with Application to Nuclear Fuel Performance Analysis

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation Program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. This report documents new developments and robustness improvements in mechanical and thermal (gap heat transfer) contact formulations. The improvements range from the migration of industrial level (“assessment”) nuclear fuel model setups to the usage of mortar formulations, the addition of frictional contact to one-dimensional layered representations of fuel and cladding components, and the addition of the Petrov-Galerkin approach to dual mortar, which improves performance on curved, relatively coarse meshes. In addition, the Lagrange-multiplier enforcement of mechanical mortar contact constraints has been extended to two additional types of enforcement: penalty and augmented Lagrange-Uzawa. We show that the latter approach yields the same interface results as dual mortar in the Multiphysics Object-Oriented Simulation Environment, with the advantage of not worsening the condition number of the system matrix—thereby enabling the use of some general implementations of iterative preconditioners, at the expense of additional system evaluations (i.e., augmentations).

42 ENGINEERING↗

DOE OSTI2018

Automated defect analysis in electron microscopic images

Electron microscopy and defect analysis are a cornerstone of materials science, as they offer detailed insights on the microstructure and performance of a wide range of materials and material systems. Building a robust and flexible platform for automated defect recognition and classification in electron microscopy will result in the completion of analysis orders of magnitude faster after images are recorded, or even online during image acquisition. Automated analysis has the potential to be significantly more efficient, accurate, and repeatable than human analysis, and it can scale with the increasingly important methods of automated data generation. Herein, an automated recognition tool is developed based on a computer vison–based approach; it sequentially applies a cascade object detector, convolutional neural network, and local image analysis methods. We demonstrate that the automated tool performs as well as or better than manual human detection in terms of recall and precision and achieves quantitative image/defect analysis metrics close to the human average. The proposed approach works for images of varying contrast, brightness, and magnification. Furthermore, these promising results suggest that this and similar approaches are worth exploring for detecting multiple defect types and have the potential to locate, classify, and measure quantitative features for a range of defect types, materials, and electron microscopic techniques.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

Advances in remote monitoring technology for worker safety and personnel radiation exposure reduction - 15130

This paper will present an overview of advancements made in remote monitoring technology to increase worker safety and decrease personnel radiation exposure at hazardous work sites. The presentation will discuss the use of remote technology for risk reduction to working parties. Topics covered will be the use of technology as a human performance tool in pre and post job briefings, scheduling tool for work management and communication tool between working parties and radiation protection personnel that allow for micro-managing radiation exposure. The presentation will use actual technology field experience to illustrate best practices within the commercial nuclear industry and there applicability to the waste management sector. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗