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DOE OSTI2021

Reproducibility Practice in High-Performance Computing: Community Survey Results

The integrity of science and engineering research is grounded in assumptions of rigor and transparency on the part of those engaging in such research. HPC community effort to strengthen rigor and transparency take the form of reproducibility efforts. In a recent survey of the SC conference community, we collected information about the SC Reproducibility Initiative activities. Here, we present the survey results in this paper. Results show that the reproducibility initiative activities have contributed to higher levels of awareness on the part of SC conference technical program participants, and hint at contributing to greater scientific impact for the published papers of the SC conference series. Stringent point-of-manuscript-submission verification is problematic for reasons we point out, as are inherent difficulties of computational reproducibility in HPC. Future efforts should better decouple the community educational goals from goals that specifically strengthen a research work's potential for long-term impact through reuse 5-10 years down the road.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Integrated Issues and Risk Management: A Theoretical Framework Overview

The contractor requirements document for DOE O 226.1B, Implementation of Department of Energy Oversight Policy, requires DOE/NNSA contractors to establish an assurance system that includes, among other things, “Rigorous, risk-informed, and credible self-assessment and feedback and improvement activities. Assessment programs must be risk-informed, formally described and documented, and appropriately cover potentially high consequence activities” and “Contains an issues management process that is capable of categorizing the significance of findings based on risk and priority and other appropriate factors….” However, the term “risk-informed” is not defined in this or any other DOE order, and no formal guidance on how to integrate the two concepts currently exists. The Risk Management Guide for Defense Programs released by NA-18, Office of Systems Engineering and Integration (SE&I), states it is “a framework and general guidance to program office personnel on the effective management of program risks and issues”, however it then defines issues as “events with 100% likelihood of affecting program objectives” and states “unless specified otherwise, the term “risk” will also serve to represent issues for the remainder of this plan,” severally limiting its ability to provide adequate guidance on this topic. Outside of DOE scope, the U.S. Nuclear Regulatory Commission (U.S. NRC) imposes similar requirements. ASME NQA-1-2015 Requirement 16 states “Conditions adverse to quality shall be identified promptly and corrected as soon as practicable. In the case of a significant condition adverse to quality, the cause of the condition shall be determined, and corrective action taken to preclude recurrence. The identification, cause, and corrective action for significant conditions adverse to quality shall be documented and reported to appropriate levels of management. Completion of corrective actions shall be verified”. The purpose of this document is to provide a best-in-class framework for an integrated risk and issues management process. This process would provide a robust feedback loop between risk management and issues management to: Enhance risk identification and characterization, use risk handling principles to improve corrective action planning, and ensure regulatory compliance.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Mitigation-Aware Bidding Strategies in Electricity Markets

Market power exercise in the electricity markets distorts market prices and diminishes social welfare. Many markets have implemented market power mitigation processes to eliminate the impact of such behavior. The design of mitigation mechanisms has a direct influence on investors' profitability and thus mid-/long-term resource adequacy. In order to evaluate the effectiveness of the existing market power mitigation mechanisms, this paper proposes a mitigation-aware strategic bidding model and studies the bidding strategies of the market participants under current practice. The proposed bidding model has a bilevel structure with strategic participant's profit maximization problem in the upper level and the dispatch problem for market operators in the lower level. In particular, the consideration of potential offer mitigation is incorporated as upper-level constraints based on the conduct and impact tests. This bilevel problem is reduced to a single-level mixed-integer linear program using the KKT optimality conditions, duality theory, and linearization. Numerical results illustrate how a strategic player can exercise market power to achieve a higher profit even under the current market power mitigation process and we analyze the social impact that the market power exercise results.

Wu, Yiqian↗
DOE OSTI2014

New Whole-House Solutions Case Study: Lancaster County Career and Technology Center Green Home 3 - Mount Joy, Pennsylvania

This case study describes a unique vocational program at Lancaster County Career Technology Center in Mount Joy, PA, where high school students are gaining hands-on construction experience in building high performance homes with help from Building America team, Home Innovation Research Labs. This collaboration resulted in the Green Home 3, the third in a series of high performance homes for Apprentice Green. As one of LCCTC’s key educational strategies for gaining practical experience, students are involved in building real houses that incorporate state-of-the-art energy efficiency and green technologies. With two homes already completed, the Green Home 3 achieved a 44% whole-house energy savings over the Building America New Construction B10 Benchmark, DOE Zero Energy Ready Home (formerly Challenge Home) certification, and National Green Building Standard Gold-level certification.

BUILDING AMERICA↗
DOE OSTI2018

International Good Practice in Preparing for Decommissioning - 18404

The transition of a nuclear facility from operation to the implementation of dismantling is a critical phase in every decommissioning project. Several organizational and technical modifications are needed to adapt the facility to meet the new objectives and requirements. A variety of activities need to be planned and performed to support the transition and to prepare the dismantling of the facility. Experience has shown that it is essential to start with preparations for decommissioning at a very early stage, at best already during the design stage of the facility but at least during the operational stage. The preparation of the transition for decommissioning and dismantling (D and D) is a key issue for the success of the global D and D project to minimize delays and undue costs; to optimize personnel and other resources; and to initiate preparatory activities for decommissioning in a planned, timely and cost-effective manner and thus to ensure safe and efficient decommissioning. With the growing number of nuclear facilities reaching the decommissioning stage, the Working Party on Decommissioning and Dismantling (WPDD) within the Nuclear Energy Agency of OECD formed the Task Group on Preparing for Decommissioning. This group of experts include regulators, nuclear operators and independent experts to review the strategic aspects to optimize the preparations for decommissioning from the last years of operation onwards. This paper gives and overview of the work carried out by TGPFD between 2015 and 2017 and covers strategic approaches, issues and risks and observations of good practice rather than providing detailed descriptions of methods or technologies. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

University of Louisville Research and Energy Independence Program

The development of domestic, environmentally friendly and sustainable sources of energy and liquid fuel is a critical need for the United States (US). Kentucky (KY) is rich in natural energy and agricultural resources that could provide sustainable energy for the state and for the nation. New technology is needed to capture, store, and distribute this sustainable energy in KY. Development of KY’s sustainable energy resources will create economic benefit for the citizens of KY and can serve as a model for other states in the US. Existing technologies for solar energy collection and storage are practical for regions with high and consistent solar intensity, such as the southwest US. Solar energy is plentiful in KY, but is less intense and less regular. As such, novel innovative technology is needed to capture, store, and distribute this energy. KY also has plentiful biomass resources that can be converted to renewable fuels. In addition, the state offers low energy rates, which are conducive for any type of manufacturing industry. A manufacturing R&D center at the University of Louisville (UofL) can help attract high-tech manufacturing industries to the city of Louisville and the state of KY.

09 BIOMASS FUELS↗
DOE OSTI2023

A review of challenges, barriers, and opportunities for large-scale deployment of cool surfaces

Major urban centers are warming due to a combination of global and local phenomena. City governments are increasingly adopting strategies to mitigate the causes and impacts of extreme heat on their populations. Among these strategies are high solar-reflectance (cool) surfaces installed on building roofs and walls. Use of cool surfaces is a cost-effective and simple strategy that replaces conventional darker surfaces with surfaces that have a high reflectance to shortwave (solar) energy. This report reviews the recent history of cool-surface deployment efforts. This includes peer-reviewed literature, conference proceedings, and grey literature to identify challenges and barriers to wide-scale deployment of cool surfaces. We have also researched heat action plans and programs from cities and different codes and standards, as well as available incentive and rebate programs. The review identifies challenges, barriers, and opportunities associated with large-scale deployment of cool surfaces and categorize them broadly as being related to product development & performance or policies & mandates. It provides a foundation upon which we intend to build a roadmap for rapidly accelerating future deployments of cool surfaces. Finally, this roadmap will address identified challenges and incorporate lessons learned from historical efforts to generate a practical and actionable plan.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Analytical simulation of meander morphology from equilibrium to long-term evolution: Impacts of channel geometry and vegetation-induced coarsening

This study introduces an innovative approach to modeling meandering river morphology, integrating and investigating the effects of geometric characteristics and vegetation-induced channel coarsening. The developed comprehensive framework combines several advanced techniques: Genetic Programming for refining the scour factor of transverse bed slope, a Leaf Area Index (LAI)-enhanced analytical model for quantifying vegetative flow resistance, and an upstream-weighted moving average method for efficient approximation of the convolution integral in meander migration calculations. The model is validated against both an idealized Kinoshita meander and a natural bend of the Tumen River (China) in equilibrium, demonstrating its robustness across diverse scales and conditions. The model's ability to simulate the long-term evolution, including cutoff events, provides valuable insight for river management strategies. The current findings demonstrate that channel geometry, particularly width-to-depth ratio, plays a dominant role in meander evolution, with wider channels prone to more complex and rapid morphological changes. Vegetation effects are most pronounced in channels with moderate width-to-depth ratios, where they can significantly influence migration rates and bed topography. A combination of channel widening and deepening, coupled with strategic vegetation management, can effectively enhance navigability while maintaining channel stability in the studied Tumen River reach. Sensitivity analyses highlight the complex interplay between hydraulic conditions, sediment characteristics, and vegetation in shaping river morphology. This research advances understanding of the multifaceted nature of meandering river systems and offers practical tools for informed decision-making in river engineering and environmental management, particularly in the context of climate change and increasing anthropogenic pressures on fluvial ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Detection of CdSe quantum dot photoluminescence for security label on paper

CdSe quantum dot has great potential in various applications especially for emitting devices. One example potential application of CdSe quantum dot is security label for anti-counterfeiting. In this work, we present a practical approach of security label on paper using one and two colors of colloidal CdSe quantum dot, which is used as stamping ink on various types of paper. Under ambient condition, quantum dot is almost invisible. The quantum dot security label can be revealed by detecting emission of quantum dot using photoluminescence and cnc machine. The recorded quantum dot emission intensity is then analyzed using home-made program to reveal quantum dot pattern stamp having the word ’RAHASIA’. We found that security label using quantum dot works well on several types of paper. The quantum dot patterns can survive several days and further treatment is required to protect the quantum dot. Oxidation of quantum dot that occurred during this experiment reduced the emission intensity of quantum dot patterns.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

An MLIR-based Compiler Flow for System-Level Design and Hardware Acceleration

The generation of custom hardware accelerators for applications implemented within high-level productive programming frameworks requires considerable manual effort. To automate this process, we introduce \sodaopt, a compiler tool that extends the MLIR infrastructure. \sodaopt automatically searches, outlines, tiles, and pre-optimizes relevant code regions to generate high-quality accelerators through high-level synthesis. \sodaopt can support any high-level programming framework and domain-specific language that interface with the MLIR infrastructure. By leveraging MLIR, \sodaopt solves compiler optimization problems with specialized abstractions. Backend synthesis tools connect to \sodaopt through progressive intermediate representation lowerings. \sodaopt interfaces to a design space exploration engine to identify the combination of compiler optimization passes and options that provides high-performance generated designs for different backends and targets. We demonstrate the practical applicability of the compilation flow by exploring the automatic generation of accelerators for deep neural networks operators outlined at arbitrary granularity and by combining outlining with tiling on large convolution layers. Experimental results with kernels from the PolyBench benchmark show that \sodaopt high-level optimizations improve execution delays of synthesized accelerators up to 60x. We also show that for the selected kernels, our solution outperforms the current of state-of-the art in more than 70% of the benchmarks and provides better average speedup in 55% of them.

Bohm Agostini, Nicolas↗
DOE OSTI2020

Hindsight logging for model training

In modern Machine Learning, model training is an iterative, experimental process that can consume enormous computation resources and developer time. To aid in that process, experienced model developers log and visualize program variables during training runs. Exhaustive logging of all variables is infeasible, so developers are left to choose between slowing down training via extensive conservative logging, or letting training run fast via minimalist optimistic logging that may omit key information. As a compromise, optimistic logging can be accompanied by program checkpoints; this allows developers to add log statements post-hoc, and "replay" desired log statements from checkpoint---a process we refer to as hindsight logging. Unfortunately, hindsight logging raises tricky problems in data management and software engineering. Done poorly, hindsight logging can waste resources and generate technical debt embodied in multiple variants of training code. In this paper, we present methodologies for efficient and effective logging practices for model training, with a focus on techniques for hindsight logging. Our goal is for experienced model developers to learn and adopt these practices. To make this easier, we provide an open-source suite of tools for Fast Low-Overhead Recovery (flor) that embodies our design across three tasks: (i) efficient background logging in Python, (ii) adaptive periodic checkpointing, and (iii) an instrumentation library that codifies hindsight logging for efficient and automatic record-replay of model-training. Model developers can use each flor tool separately as they see fit, or they can use flor in hands-free mode, entrusting it to instrument their code end-to-end for efficient record-replay. Our solutions leverage techniques from physiological transaction logs and recovery in database systems. Evaluations on modern ML benchmarks demonstrate that flor can produce fast checkpointing with small user-specifiable overheads (e.g. 7%), and still provide hindsight log replay times orders of magnitude faster than restarting training from scratch.

Computer Science↗
DOE OSTI2021

Open Building Control

Best practice control sequences are often not implemented correctly, or are not implemented at all, in large commercial buildings. This typically leads to 10-30 percent energy waste, along with reduced occupant productivity and unnecessary equipment wear. The current process of designing and implementing such control sequences is a manual process that starts with designers who often don’t have adequate training, then requires controls programmers to interpret and program a verbose written sequence. This process has been shown to fail to deliver high performance control sequences at scale. The Open Building Control project digitizes the current control delivery process. The project is developing tools for system designers to select control sequences, assess their energy performance and load flexibility potential using whole building simulation, specify the sequence for implementation using machine-to-machine translation by a control provider and formally testing the as-installed sequences by a commissioning agent. The project developed tools for each stage of this delivery process. The key innovation of the project is the development of the Control Description Language, a language that allows such a digitized control delivery process with end-to-end verification. Libraries of control sequences have been implemented using the Control Description Language, and their performance has been demonstrated using whole building energy simulation. An automated translation of such sequences to a commercial control product line has been conducted using a prototype translator. Tools for formal verification of as-installed control sequences relative to their specification have been developed and demonstrated. The American Society of Heating, Refrigerating and Air-Conditioning Engineers (ASHRAE) started the process of forming a committee to make this language an ASHRAE/ANSI Standard. This new standard will complement existing and emerging ASHRAE standards for building communication and semantic modeling by providing a standard for expressing the control logic - the actual brain of the building. We expect this language and the process it enables to be an important contribution to the deployment of high performance building control sequences at scale because it allows taming the complexity of the control delivery process, which is continually increasing due to the need for higher performance and increased load flexibility to meet goals for net zero energy and increased renewable integration.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Proxy Applications for Converged Workloads: DMC LDRD Initiative

Modern scientific applications are complicated and require coordination of several components. Proxy application driven software-hardware co-design plays a vital role in driving innovation among the developments of applications, software infrastructure and hardware architecture. Proxy applications are self-contained and simplified codes that are intended to model the performance-critical computations within applications. Applications executing on modern High Performance Computing (HPC) systems are susceptible to network congestion, insufficient memory bandwidth within and across compute nodes, and inadvertent loss of performance due to bugs and unoptimized programming models. Modern numerical simulations and machine learning models play a critical role in studying physical phenomenon under myriad uncertainties. Such applications often exhibit irregular computation and memory accesses at specific regions of the application code, which can contribute to various performance bottlenecks at scale. To mitigate such issues and prepare the next generation hardware for a variety of computation and data movement contingencies, a well-known practice is to consider "proxy" applications as representative motifs for various classes of scientific applications. While there is disagreement in the HPC community on the mechanisms of construction of the proxy applications, there is a strong consensus on their positive impact in co-design. Proxy Applications for Converged Workloads (PACER) is about facilitating software-hardware co-design through proxy applications with the goal of improving the performance of converged science workflows on heterogeneous systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Support for Advanced Fuel Fabrication MC&A Approaches

This report summarizes the key activities of the Material Protection, Accounting, and Control Technologies (MPACT) program’s safeguards training work package for FY25. The work focused on two main areas: domestic safeguards training and the development of new technologies for nuclear material accounting and control (NMAC). A key development during this FY was the delivery of NMAC statistics for US Nuclear Regulatory Commission requirements refresher course. The course objective was to assist industry in meeting the MC&A program requirements for fuel cycle facilities; this training focused on front-end bulk fuel cycle processes. At the same time, a report was prepared on the research output of an effort that focused on the benefits of commercial fuel debundling for NMAC and waste management. The MPACT team evaluated various technologies and proposed a fuel debundling detector that integrates gamma spectroscopy and neutron detection as the most practical solution. The scope of activities under this work package for FY26 focuses on developing a fundamental nuclear material control plan, also known as MC&A plan, for tristructural isotropic (TRISO) fuel fabrication facilities. This plan will address the various NMAC requirements for facilities that handle Category II.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Light Water Reactor Sustainability Program — A Summary of Collaborative Research and Development Activities

This report describes the collaborative research and development projects in which the U.S. Department of Energy’s Light Water Reactor Sustainability (LWRS) Program is engaged with industry, regulatory agencies, and other organizations to achieve outcomes that are directed at sustaining the U.S. nuclear power industryduring Fiscal Year 2018. One way that this Program accomplishes its objectives—to develop technologies and other solutions that can improve the reliability, sustain the safety, enhance the economic performance, and extend the life of current reactors—is by conducting research together with industry and key organizations through cooperative arrangements and plans, through coordinated planning and management of resources and activities, through periodic technical exchanges of data and information, or by other means of interaction (i.e., contracts, memoranda of understanding, non-disclosure agreements, etc.). Broadly, these interactions represent different types of collaborations—formal or informal agreements between two or more organizations to work on something together that may be for a short or extended duration and may involve a single purpose or broad set of goals. DOE’s research, development, and demonstration role focuses on enhancing the safe, efficient, and economical performance of the nation’s nuclear fleet while studying and mitigating aging phenomena and issues that are applicable to the service environments of operating reactors and require unique DOE laboratory expertise. Often, research and development (R&D) and demonstration activities are cost-shared, coordinated, or otherwise jointly conducted with industry, regulatory agencies, or other organizations through the aforementioned or other collaborative mechanisms. Operation of the existing fleet of plants to 60 years, extending the operating lifetimes of those plants beyond 60 years and, where practical, making further improvements in their productivity are essential to support the nation’s energy needs. Recently, several utilities have submitted or announced plans to submit applications to the U.S. NRC to begin the subsequent license-renewal process, extending the operating license period beyond 60 years from the date of their initial licensing. This marks an important planned milestone in the history of commercial nuclear power operations in the U.S.—one that underscores the long-term dependability of these plant designs and the commitment to their long-term performance by the organizations that operate them. The LWRS Program will continue to work with owner-operators to address the key issues needed to support the technical bases for continued safe long-term operation of our nation’s nuclear power assets.

42 ENGINEERING↗
DOE OSTI2013

Application of the AMPLE cluster-and-truncate approach to NMR structures for molecular replacement

Processing of NMR structures for molecular replacement by AMPLE works well. AMPLE is a program developed for clustering and truncating ab initio protein structure predictions into search models for molecular replacement. Here, it is shown that its core cluster-and-truncate methods also work well for processing NMR ensembles into search models. Rosetta remodelling helps to extend success to NMR structures bearing low sequence identity or high structural divergence from the target protein. Potential future routes to improved performance are considered and practical, general guidelines on using AMPLE are provided.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Component Test Facility (Comtest) Phase 1 Engineering For 760°C (1400°F) Advanced Ultrasupercritical (A-USC) Steam Generator Development

The Babcock & Wilcox Company (B&W) performed a Pre-Front End Engineering Design (Pre-FEED) of an A-USC steam superheater for a proposed component test program achieving 760°C (1400°F) steam temperature. This would lead to follow-on work in a Phase 2 and Phase 3 that would involve detail design, manufacturing, construction and operation of the ComTest. Phase 1 results have provided the engineering data necessary for proceeding to the next phase of ComTest. The steam generator superheater would subsequently supply the steam to an A-USC prototype intermediate pressure steam turbine. The ComTest program is important in that it will place functioning A-USC components in operation and in coordinated boiler and turbine service. It is also important to introduce the power plant operation and maintenance personnel to the level of skills required and provide the first background experience with hands-on training. The project will provide a means to exercise the complete supply chain events required in order to practice and perfect the process for A-USC power plant design, supply, manufacture, construction, commissioning, operation and maintenance. Representative participants will then be able to transfer knowledge and recommendations to the industry. ComTest is conceived in the manner of using a separate standalone plant facility that will not jeopardize the host facility or suffer from conflicting requirements in the host plant’s mission that could sacrifice the nickel alloy components and not achieve the testing goals. ComTest will utilize smaller quantities of the expensive materials and reduce the risk in the first operational practice for A-USC technology in the United States. Components at suitable scale in ComTest provide more assurance before putting them into practice in the full size A-USC demonstration plant.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

Fuel Fabrication and Single Stage Aqueous Process Modeling

The Material Protection, Accounting, and Control Technologies program utilizes modeling and simulation to assess Material Control and Accountability (MC&A) concerns for a variety of nuclear facilities. Single analyst tools allow for rapid design and evaluation of advanced approaches for new and existing nuclear facilities. A low enriched uranium (LEU) fuel conversion and fabrication facility simulator is developed to assist with MC&A for existing facilities. Measurements are added to the model (consistent with current best practices). Material balance calculations and statistical tests are also added to the model. In addition, scoping work is performed for developing a single stage aqueous reprocessing model. Preliminary results are presented and discussed, and next steps outlined.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗