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At least 271 records · Page 15

TU-AB-202-03: Prediction of PET Transfer Uncertainty by DIR Error Estimating Software, AUTODIRECT

Purpose: Deformable image registration (DIR) is a powerful tool, but DIR errors can adversely affect its clinical applications. To estimate voxel-specific DIR uncertainty, a software tool, called AUTODIRECT (automated DIR evaluation of confidence tool), has been developed and validated. This work tests the ability of this software to predict uncertainty for the transfer of standard uptake values (SUV) from positron-emission tomography (PET) with DIR. Methods: Virtual phantoms are used for this study. Each phantom has a planning computed tomography (CT) image and a diagnostic PET-CT image set. A deformation was digitally applied to the diagnostic CT to create the planning CT image and establish a known deformation between the images. One lung and three rectum patient datasets were employed to create the virtual phantoms. Both of these sites have difficult deformation scenarios associated with them, which can affect DIR accuracy (lung tissue sliding and changes in rectal filling). The virtual phantoms were created to simulate these scenarios by introducing discontinuities in the deformation field at the lung rectum border. The DIR algorithm from Plastimatch software was applied to these phantoms. The SUV mapping errors from the DIR were then compared to that predicted by AUTODIRECT. Results: The SUV error distributions closely followed the AUTODIRECT predicted error distribution for the 4 test cases. The minimum and maximum PET SUVs were produced from AUTODIRECT at 95% confidence interval before applying gradient-based SUV segmentation for each of these volumes. Notably, 93.5% of the target volume warped by the true deformation was included within the AUTODIRECT-predicted maximum SUV volume after the segmentation, while 78.9% of the target volume was within the target volume warped by Plastimatch. Conclusion: The AUTODIRECT framework is able to predict PET transfer uncertainty caused by DIR, which enables an understanding of the associated target volume uncertainty.

60 APPLIED LIFE SCIENCES↗

PSI (PowerSimulations.jl) [SWR-23-104]

PowerSimulations.jl is a Julia-based BSD- licensed power system operations simulation tool developed as a flexible and open source software for quasi-static power systems simulations including Production Cost Models. PowerSimulations.jl tackles the issues of developing a simulation model in a modular way providing tools for the formulation of decision models and emulation models that can be solved independently or in an interconnected fashion. For further information regarding the Sienna modeling framework at NREL, see: https://www.nrel.gov/analysis/sienna.html

Lara Aguilar, Jose Daniel↗

Cost benefit analysis for smart grid projects

The U.S. is unusual in that a definition of the term “smart grid” was written into legislation, appearing in the Energy Independence and Security Act (2007). When the recession called for stimulus spending and the American Recovery and Reinvestment Act (ARRA, 2009) was passed, a framework already existed for identification of smart grid projects. About $4.5B of the U.S. Department of Energy’s (U.S. DOE’s) $37B allocation from ARRA was directed to smart grid projects of two types, investment grants and demonstrations. Matching funds from other sources more than doubled the total value of ARRA-funded smart grid projects. The Smart Grid Investment Grant Program (SGIG) consumed all but $620M of the ARRA funds, which was available for the 32 projects in the Smart Grid Demonstration Program (SGDP, or demonstrations). Given the economic potential of these projects and the substantial investments required, there was keen interest in estimating the benefits of the projects (i.e., quantifying and monetizing the performance of smart grid technologies). Common method development and application, data collection, and analysis to calculate and publicize the benefits were central objectives of the program. For this purpose standard methods and a software tool, the Smart Grid Computational Tool (SGCT), were developed by U.S. DOE and a spreadsheet model was made freely available to grantees and other analysts. The methodology was intended to define smart grid technologies or assets, the mechanisms by which they generate functions, their impacts and, ultimately, their benefits. The SGCT and its application to the Demonstration Projects are described, and actual projects in Southern California and in China are selected to test and illustrate the tool. The usefulness of the methodology and tool for international analyses is then assessed.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Electronic Visualization Laboratory's 50th Anniversary Retrospective: Look to the Future, Build on the Past

September 2023 marks the 50th anniversary of the Electronic Visualization Laboratory (EVL) at University of Illinois Chicago (UIC). EVL's introduction of the CAVE Automatic Virtual Environment in 1992, the first widely replicated, projection-based, walk-in, virtual-reality (VR) system in the world, put EVL at the forefront of collaborative, immersive data exploration and analytics. However, the journey did not begin then. Since its founding in 1973, EVL has been developing tools and techniques for real-time, interactive visualizations—pillars of VR. But EVL's culture is also relevant to its successes, as it has always been an interdisciplinary lab that fosters teamwork, where each person's expertise contributes to the development of the necessary tools, hardware, system software, applications, and human interface models to solve problems. Over the years, as multidisciplinary collaborations evolved and advanced scientific instruments and data resources were distributed globally, the need to access and share data and visualizations while working with colleagues, local and remote, synchronous and asynchronous, also became important fields of study. This paper is a retrospective of EVL's past 50 years that surveys the many networked, immersive, collaborative visualization and VR systems and applications it developed and deployed, as well as lessons learned and future plans.

Johnson, Andrew E.↗

FORCE Update 2024

The Framework for Optimization of Resources and Economics (FORCE) tool suite is the U.S. Department of Energy’s Nuclear Integrated Energy Systems (IES) Program flagship tool suite for technoeconomic IES analysis of IES. This tool suite is useful for analysis designed to evaluate and improve the technoeconomics of energy production systems, particularly for systems including nuclear technology. In this report, we document the development activity for the FORCE tool suite to extend its capabilities as performed during fiscal year 2024. In addition to reliability and accessibility, capability is one of the three standards guiding the development of the FORCE tool suite and the software codes that are its constituent parts. Extending the capabilities of the FORCE tool suite allows analysis both within the IES program as well as industry, university, and laboratory partners to perform analysis with more accuracy, insight, and impactful narrative. Four areas of capability development were the focus of activity this year: economic parameter uncertainty quantification, multiresolution analysis, components-to-optimization workflow automation, and statespace construction workflows for real-time optimal control. In economic parameter uncertainty quantification, the ability of HERON to capture risk due to scenarios (weather and energy demand uncertainty) was expanded to also include uncertainties in financial parameters such as capital cost or operation and maintenance costs. By including these sources of uncertainty, which are sometimes very large compared with scenario uncertainty, HERON is better able to capture the risk posed by investment in various IES technology. Because of this, analysts can also consider the reduction in risks that can be realized by choice of some technologies. In multiresolution analysis, development activity extended on work completed previously. In fiscal year 2023, methods for decomposing time series signals, such as demand, solar and wind availability, and price profiles, were analyzed and down-selected to those most effective at splitting signals into different resolutions. These resolutions allow considering the influence of different energy demand and supply behaviors across different time scales. For example, energy demand might be divided into seasonal, weekly, and hourly profiles. In fiscal year 2024, this preliminary work was extended and implemented within the Risk Analysis Virtual Environment (RAVEN) risk and uncertainty analysis platform, which is used throughout the FORCE framework. This development of the “multi-resolution time series analysis” (MR-TSA) module in RAVEN allows training synthetic history generators on complex time series. These synthetic history generators can then be used in HERON for generating scenarios that represent possible market and weather scenarios that can be analyzed on different time scales. We envision completing this work in the future, implementing multiresolution dispatch optimization strategies that can make the most beneficial use of these stratified time histories. In components-to-optimization workflow development, workflows for translating user inputs of components into algorithms for algebraic optimization were selected and implemented. Similar algorithms within the Holistic Energy Resource Optimization Network (HERON) were separated from the main code base of HERON and gathered with the components-to-optimization workflows in the new Dispatch Optimization Variable Engine (DOVE) software library. This modularization allows FORCE users to analyze dispatch optimization and energy system duty cycles independently of HERON, which previously was a burdensome task. Additionally, these dispatch optimization algorithms, set up in an independent library, can now be used across all software applications within FORCE, especially including the real-time optimal control software Optimization of Real-time Capacity Allocation (ORCA). Allowing FORCE software to share dispatch optimization algorithms within a single library allows for improved software maintenance and reliability. In statespace characterization workflow development, alternative workflows for optimizing dispatch with additional technical accuracy was the focus, particularly to improve the real-time optimization decision making in ORCA. Using algorithms and workflows initially developed for the Feasible Actuator Range Modifier (FARM), workflows for determining the statespace representation of IES were identified and demonstrated. The resulting dispatch optimization required a more robust optimization algorithm than that originally used in HERON (and moved to DOVE), which required adding an alternate workflow to DOVE that can more accurately match the behavior of physical systems using a partial differential equation representation. In conclusion, capability developments in the FORCE tool suite in fiscal year 2024 have improved the ability of the FORCE tool suite to perform

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Integration of software tools for integrative modeling of biomolecular systems

Integrative modeling computes a model based on varied types of input information, be it from experiments or prior models. Often, a type of input information will be best handled by a specific modeling software package. In such a case, we desire to integrate our integrative modeling software package, Integrative Modeling Platform (IMP), with software specialized to the computational demands of the modeling problem at hand. After several attempts, however, we have concluded that even in collaboration with the software's developers, integration is either impractical or impossible. The reasons for the intractability of integration include software incompatibilities, differing modeling logic, the costs of collaboration, and academic incentives. In the integrative modeling software ecosystem, several large modeling packages exist with often redundant tools. So we reason, therefore, that the other development groups have similarly concluded that the benefit of integration does not justify the cost. As a result, modelers are often restricted to the set of tools within a single software package. The inability to integrate tools from distinct software negatively impacts the quality of the models and the efficiency of the modeling. As the complexity of modeling problems grows, we seek to galvanize developers and modelers to consider the long-term benefit that software interoperability yields. In this article, we formulate a demonstrative set of software standards for implementing a model search using tools from independent software packages and discuss our efforts to integrate IMP and the crystallography suite Phenix within the Bayesian modeling framework.

59 BASIC BIOLOGICAL SCIENCES↗

Web-Based Tools for Data-Informed Remedy Optimization: Software Theory and User Guide

This report documents the development and application of two web-based decision-support tools for pump-and-treat (P&T) groundwater remediation systems: PTOLEMY (Pump-and-Treat Optimized Location Evaluation to Maximize Yields) and OPTIMA (Optimization for Pump-and-Treat Implementation, Management, & Assessment). These tools enhance remedy design and management by leveraging advanced computational methods – specifically deep learning and multi-objective optimization – within a user-friendly platform. By integrating data-driven models with established hydrogeological knowledge, PTOLEMY and OPTIMA enable more efficient evaluation of well placement and operational strategies, helping site managers balance multiple remediation objectives under complex conditions. Both tools are implemented as modules within the SOCRATES (Suite Of Comprehensive Rapid Analysis Tools for Environmental Sites) web platform, which provides data access, visualization, and analytics to support remedy optimization across sites in the U.S. Department of Energy Office of Environmental Management complex. PTOLEMY is a rapid screening module designed to identify promising locations for new extraction wells. It employs a multi-channel three-dimensional convolutional neural network (MC3D-CNN) trained on high-fidelity simulation data to predict the relative performance (in terms of contaminant mass recovery) of potential well sites. Through an interactive web interface, PTOLEMY visualizes the probability of high performance across a site, highlighting areas where an extraction well is likely to yield above-threshold contaminant removal over a multi-year period. PTOLEMY’s map-based displays and exportable results support transparent communication of screening analyses. By focusing attention on the most favorable candidate locations, the tool augments traditional engineering judgment and physics-based modeling, providing a data informed basis for subsequent detailed evaluations. OPTIMA is a multi objective optimization module designed to find wellfield layouts and operating schedules that meet various cleanup goals. It quickly evaluates thousands of candidate setups – combinations of well locations, timing, and rates – and returns a small set of best trade-off options for comparison. At its core, OPTIMA uses a U-Net-based surrogate model – a deep-learning emulator of a groundwater flow and transport simulator – to dramatically accelerate scenario evaluations. Coupling this fast surrogate with the NSGA-II (Non-dominated Sorting Genetic Algorithm II) evolutionary algorithm, OPTIMA explores a wide decision space of well locations and schedules to identify Pareto-optimal solutions that trade off key objectives (e.g., minimizing cleanup time, maximizing contaminant mass removal, and minimizing plume extent). The tool outputs a family of optimal configurations and visualizes their trade-offs (Pareto frontiers of cleanup metrics and maps of optimized well placements). Site managers can use these results to understand the range of viable strategies and to select candidate designs for more detailed verification. OPTIMA is currently under active development and not yet fully released; this guide provides early documentation to support planning and gather user feedback.

54 ENVIRONMENTAL SCIENCES↗

A Runtime Environment for Supporting Research in Resilient HPC System Software & Tools

The high-performance computing (HPC) community continues to increase the size and complexity of hardware platforms that support advanced scientific workloads. The runtime environment (RTE) is a crucial layer in the software stack for these large-scale systems. The RTE manages the interface between the operating system and the application running in parallel on the machine. The deployment of applications and tools on large-scale HPC computing systems requires the RTE to manage process creation in a scalable manner, support sparse connectivity, and provide fault tolerance. We have developed a new RTE that provides a basis for building distributed execution environments and developing tools for HPC to aid research in system software and resilience. This paper describes the software architecture of the Scalable runTime Component Infrastructure (STCI), which is intended to provide a complete infrastructure for scalable start-up and management of many processes in large-scale HPC systems. We highlight features of the current implementation, which is provided as a system library that allows developers to easily use and integrate STCI in their tools and/or applications. The motivation for this work has been to support ongoing research activities in fault-tolerance for large-scale systems. We discuss the advantages of the modular framework employed and describe two use cases that demonstrate its capabilities: (i) an alternate runtime for a Message Passing Interface (MPI) stack, and (ii) a distributed control and communication substrate for a fault-injection tool.

Computer Science↗

U.S. Industrial and Commercial Motor System Market Assessment Report Volume 1: Characteristics of the Installed Base

Motor systems are an integral part of our industrial and commercial facilities. They provide the motive force behind the fans, pumps, compressors, chillers, and conveyors in these facilities. Given their centrality to any facility’s operations, they are a critical energy end use to understand, particularly when developing technologies and policies to meet sustainability goals, improve productivity, and enhance resilience. In the late 1990s, the U.S. Department of Energy (DOE) conducted two seminal studies to better understand the installed stock and energy savings opportunities of industrial and commercial motor systems. In the industrial sector, The United States Industrial Electric Motor Systems Market Opportunities Assessment used primary data collected through onsite assessments and led to a greater understanding of the installed base of motor systems, their characteristics, and the opportunities for energy savings (U.S. Department of Energy, 2002). Notable findings included the following: Industrial motor systems consumed 679 billion kilowatt-hours (kWh) in 1994, representing 23 percent of U.S. electricity consumption. Cost-effective energy efficiency measures could result in 62-104 billion kWh of energy savings annually. Sixty-two percent of the energy savings potential was from fan, pump, and compressor end use equipment. Nearly half of motor system electricity consumption was attributable to approximately 3,500 facilities, or 1.5 percent of U.S. manufacturing facilities. Opportunities for Energy Savings in the Residential and Commercial Sectors with High Efficiency Electric Motors provided an evaluation of the installed stock of motor driven equipment in U.S. commercial and residential buildings and opportunities for utilization of high efficiency motors and variable speed technologies (Arthur D. Little, 1999). Notable findings included the following: Commercial motor systems consumed 343 billion kWh in 1995, with refrigeration and space conditioning constituting 93 percent of the total. Cost-effective energy efficiency measures could result in 51 billion kWh of energy savings annually. Due in no small part to these seminal studies, motor system technologies and usage characteristics have changed drastically since the late 1990s. Greater awareness of cost-effective strategies for reducing motor system electricity consumption have been developed and deployed. This includes several software tools, literature, and utility and government programs promoting energy efficiency improvements in motor driven systems. Additionally, several rounds of energy efficiency standards have been enacted, resulting in improved installed motor efficiency. The cost of variable speed drives has dropped substantially, and combined with utility rebate programs, has led to their greater adoption. Further, since these results were published, the U.S. manufacturing sector has undergone a massive transformation. Due to global competition, some sectors have relocated operations overseas. Others have brought operations onshore to avail low cost and abundant natural gas. Additionally, automation and robotics have pervaded the entire sector. Consequently, these two reports likely do not represent the current state of motor driven systems in U.S. industrial and commercial facilities. As cited in recent studies, the lack of current information on motor system electricity consumption and use characteristics limits the ability to conduct analysis on energy savings potential, develop technologies to address energy and productivity gaps, and develop programs to promote energy efficiency practices and technologies for motor systems (International Energy Agency, 2007; UNIDO, 2010; McKane and Hasanbeigi, 2011; Waide and Brunner, 2011). Specifically, the lack of information affects a range of stakeholders: Governments must rely on outdated information when setting research agendas, developing policies, and designing energy efficiency programs and offerings. Utilities and energy efficiency programs cannot identify the current market needs or potential impact when designing rebate and energy efficiency programs. Electric grid planners cannot identify motor system usage characteristics when developing plans to support the resilience of the electric grid. Manufacturers of motors, motor driven equipment, and drives are hampered when developing technologies to meet the needs of their market. Motor system end users are limited in their ability to identify energy saving opportunities within their own facilities because they do not have reliable benchmark information. In response to the lack of current information and analysis on industrial and commercial motor systems, the DOE initiated an update to these two studies. Launched in 2016 and led by Lawrence Berkeley National Laboratory (LBNL), the Motor System Market Assessment (MSMA) provides an updated, more comprehensive assessment of the installed stock of motor systems in both the industrial and commercial sectors, a review of the supply chains supporting motor and drives in the U.S., and the performance improvement opportunity available from using best available technologies and maintenance and operation practices. The outcomes of the MSMA are documented in three U.S. Industrial and Commercial Motor System Market Assessment reports, with this report being the first listed: 1. Volume 1: Characteristics of the Installed Base (this report) documents the findings on the installed base of motor systems in the U.S. industrial and commercial sectors. Quantification of energy savings potential is not documented in this report but in Volume 3. 2. Volume 2: Motors and Drives Supply Chain Review reviews the state of supply chains for motors and drives installed in U.S. industrial and commercial facilities, focusing on advanced motor and drive technologies and their constituent materials. 3. Volume 3: Energy Savings Opportunity analyzes the energy performance improvement opportunity for the installed base of U.S. industrial and commercial motor systems. This report has been prepared as a reference for motor system stakeholders. It provides factual information as could be best determined by the assessment results and avoids speculating on any findings.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

The Safe Guards Analysis Toolbox for Non-Proliferation Modeling

As nuclear technology becomes more widely available outside of nuclear weapon armed nations, the importance of preventing the illicit development of nuclear weapons has increased dramatically. A system of nuclear safeguards prevents proliferation; stopping the diversion of nuclear material from civilian facilities for the construction of nuclear weapons. These safeguards function through a combination of accountancy measurements that confirm the locations and amounts of nuclear material, and physical security at every nuclear facility. Safeguards Analysis (SGA) is a computational tool-kit developed using the MATLAB Simulink software suite that simulates a system of nuclear safeguards. The code allows users to examine current safeguards systems for weaknesses and to pinpoint the best locations for improvement. Developed as a modular framework, SGA does not directly model material flows, and relies on an outside code for this information. Instead, it represents a series of safeguards measurements that represent the values inspectors would see. Furthermore, SGA is designed to be modular in design, allowing the user to construct as complex or simple a model as needed: simulating an entire fuel-cycle comprising multiple facilities to a single measurement. SGA's use of outside codes for its material flow information makes it applicable to any model available to the user, as opposed to previous work that applied only to a single scenario. This paper discusses the initial development of SGA and the testing of these modules. The tests described in this paper demonstrate that the different pieces of SGA currently work as intended. Future work on the toolbox will develop and test SGA against a more realistic and complicated scenario using the various tools available in SGA. SGA currently has the pieces to perform analysis on safeguards systems, but needs to be tested on large, multi-MBA, systems to ensure the code is capable of handling such large models, to see the effect large models have on calculation speed, and if further work is needed to improve code efficiency. (authors)

97 MATHEMATICS AND COMPUTING↗

Overview of the MCNP6® SQA Plan and Requirements [Memorandum]

For all X Computational Physics Division (XCP) software under the Associate Laboratory Directorate for Weapons Physics (ALDX), the Weapons Research Services Secure Networks and Assurance Group (WRS-SNA) manages the software quality assurance (SQA) plan, requirements and guidance with respect to development processes and tools to meet the broader LANL SQA requirements. Each XCP software product is categorized into one of three software types: Safety Software, Non-Safety Risk Significant Software, and Non-Safety Commercially Controlled Software. In 2018, using LANL Form 2033, the MCNP6 code was categorized by the XCP division as Non-Safety Commercially Controlled Software, provided in Appendix A. Using WRSFORM- 0001U, the MCNP6 code was graded as a Medium Impact software product, provided in Appendix B. Given these determinations, the WRS-AD-0010U SQA plan is followed for all MCNP6 developments, documentation and code releases.

97 MATHEMATICS AND COMPUTING↗

PNNL Future Power Grid Initiative-developed GridOPTICS Software System (GOSS)

The power grid is changing and evolving. One aspect of this change is the growing use of smart meters and other devices, which are producing large volumes of useful data. However, in many cases, the data can’t be translated quickly into actionable guidance to improve grid performance. There's a need for innovative tools. The GridOPTICS(TM) Software System, or GOSS, developed through PNNL's Future Power Grid Initiative, is open source and became publicly available in spring 2014. The value of this middleware is that it easily integrates grid applications with sources of data and facilitates communication between them. Such a capability provides a foundation for developing a range of applications to improve grid management.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Data Locality Enhancement of Dynamic Simulations for Exascale Computing (Final Report)

The development of modern processors exhibits two trends that complicate the optimizations of modern software. The first is the increasing sensitivity of processors' throughput to irregularities in computation. With more processors produced through a massive integration of simple cores, future systems will increasingly favor regular data-level parallel computations, but deviate from the needs of applications with complex patterns. Some evidences are already shown on Graphic Processing Units (GPU): Irregular data accesses (e.g., indirect references A[D[i]]) and conditional branches are limiting many GPU applications' performance at a level an order of magnitude lower than the peak of GPU. The second hardware trend is the growing gap between memory bandwidth and the aggregate speed—that is, the sum of all cores' computing power—of a Chip Multiprocessor (CMP). Despite the capped growth of the peak CPU speed, the aggregate speed of a CMP keeps increasing as more cores get into a single chip. It is expected that by 2018, node concurrency in an exascale system will increase by hundreds of times, whereas, memory bandwidth will expand by only 10 to 20 times. Consequently, data movement and storage is expected to consume more than 70% of the total system power. Bridging this gap is difficult; the complexities of modern CMP memory hierarchy make it even harder: Data cache becomes shared among computing units, and the sharing is often non-uniform—whether two computing units share a cache depends on their proximity and the level of the cache. On the recent IBM Power7 architecture, for instance, four hardware contexts (or SMT threads) in a core share the entire memory hierarchy, all cores in one chip share an on-chip L3 cache, and cores across chips share L3 and main memory through off-chip connections. These two trends complicate the translation of computing power into performance, especially for a program with either intensive data accesses or complex patterns in data accesses or control flow paths. Unfortunately, both attributes present and will persist in a class of important applications. For instance, many scientific simulations deal with a large volume of data. And meanwhile, as most real-world processes are non-uniform and evolving (e.g., the evolution of a galaxy or the process of a drug injection), both the computations and data accesses of these programs tend to be irregular and dynamically changing. Currently, the lack of support to these applications on modern CMP severely limits their performance. On GPU, as our recent study shows and other studies echo, performance enhancement of a factor of integers is possible when memory accesses or control flows are streamlined for a set of GPU applications. On multicore CPU, our studies show that traditional locality enhancement, for being oblivious to the new features of multicore memory hierarchy, may even cause large slowdown to data-intensive dynamic applications. The severity of the issues is expected to worsen as the two hardware trends continue. Some recent studies try to match software with the trends, but in a limited scope or manner. For irregularities on GPU, most studies focus on irregularities analyzable through static analysis (e.g., data accesses in regular loops). Dynamic irregularities are harder to address because the needed analysis and transformations typically have to happen at run time. Some other research resorts to hardware extensions, an actual adoption of which is unclear for the entailed space cost and complexity. For data locality, recent years have seen some exploitations of the new memory hierarchy on multicore for performance, but most of them are on process or thread scheduling, rather than program transformations. Our recent study reveals that program-level transformations may magnify the scheduling benefits by a factor of seven, concluding that program-level transformation should play a central role for data locality enhancement on modern CMP. But research in this direction has been sparse, and most have focused on data layout or cache performance modeling, rather than program transformations to match with the new memory hierarchy features. Overall, it is still an open question how to bridge the gap between dynamic computations and the two prominent properties of modern processors. The goal of this project is to develop a set of techniques and software tools to enhance the matching between memory accesses in dynamic simulations and the prominent features of modern and future CMP, alleviating the memory performance issues for petascale and exascale computing. This report summarizes the discoveries and products produced throughout this project. It includes free launch, a new software approach to overcoming the shortcomings of both methods; coherence-free multiview, an approach that allows multiple views of a single data object to co-exist on GPU memory during a GPU kernel execution; algorithmic optimizations to data analytics problems, especially those that involve lots of distance calculations. Supporting dynamic parallelism is important for GPU to benefit a broad range of applications. There are currently two fundamental ways for programs to exploit dynamic parallelism on GPU: a software-based approach with software-managed worklists, and a hardware-based approach through dynamic subkernel launches. Neither is satisfactory. The former is complicated to program and is often subject to some load imbalance; the latter suffers large runtime overhead. In this work, we propose free launch, a new software approach to overcoming the shortcomings of both methods. It allows programmers to use subkernel launches to express dynamic parallelism. It employs a novel compiler-based code transformation named subkernel launch removal to replace the subkernel launches with the reuse of parent threads. Coupled with an adaptive task assignment mechanism, the transformation reassigns the tasks in the subkernels to the parent threads with a good load balance. The technique requires no hardware extensions, immediately deployable on existing GPUs. It keeps the programming convenience of the subkernel launch-based approach while avoiding its large runtime overhead. Meanwhile, its superior load balancing makes it outperform manual worklist-based techniques by 3X on average. The work was published at the 48th Annual IEEE/ACM International Symposium on Microarchitecture (Micro'2015). A Graphic Processing Unit (GPU) system is typically equipped with many types of memory (e.g., global, constant, texture, shared, cache). Data placement determines what data are placed on which type of memory, essential for GPU memory performance. Prior optimizations of data placement always require a single view of a data object on memory, which limits the optimization effectiveness. In this work, we propose coherence-free multiview, an approach that allows multiple views of a single data object to co-exist on GPU memory during a GPU kernel execution. We demonstrate that under certain conditions, the multiple views can remain incoherent while facilitating enhanced data placement. We present a theorem and some compiler support to ensure the soundness of the usage of coherence-free multiview. We further develop reference-discerning data placement, a new way to enhance data placements on GPU. It enables more flexible data placements by using coherence-free multiview to leverage the slack in coherence requirement of some GPU programs. Experiments on three types of GPU systems show that, with less than 200KB space cost, the new data placement technique can provide a 1.6X average (up to 4.27X) speedup. In addition, we have examined algorithmic optimizations to data analytics problems, especially those that involve lots of distance calculations. Computing distances among data points is an essential part of many important algorithms in data analytics, graph analysis, and other domains. In each of these domains, developers have spent significant manual effort optimizing algorithms, often through novel applications of the triangle equality, in order to minimize the number of distance computations in the algorithms. In this work, we observe that many algorithms across these domains can be generalized as an instance of a generic distance-related abstraction. Based on this abstraction, we derive seven principles for correctly applying the triangular inequality to optimize distance-related algorithms. Guided by the findings, we develop Triangular OPtimizer (TOP), the first software framework that is able to automatically produce optimized algorithms that either matches or outperforms manually designed algorithms for solving distance-related problems. TOP achieves up to 237x speedups and 2.5X on average. The work has been published at the 32nd International Conference on Machine Learning (ICML'15) and the 41st International Conference on Very Large Data Bases (VLDB'15).

42 ENGINEERING↗

URBANopt: An Open-Source Software Development Kit for Community and Urban District Energy Modeling: Preprint

Urban building modeling tools are developing rapidly; these tools use emerging simulation workflows for specific urban environmental design tasks, such as assessing the impacts of energy efficiency technologies at a district scale. However, with the emergence of new environmental design tasks, addressing all possible use cases and tasks is challenging and cannot be covered by a single tool. Urban-scale analysis at this level of complexity often requires linking multiple emerging tools, rather than using a single tool, to adequately evaluate a variety of possible fields in urban environmental design. To achieve this, flexible platforms are needed to support multiple input formats (e.g., geometric and non-geometric building properties), enabling the mapping of such inputs to underlying simulation engines. This paper provides an overview of the open-source URBANopt Software Development Kit (SDK) for modeling high-performance buildings and energy systems at a district scale. URBANopt's flexible SDK is composed of several modules that can be customized to integrate with other tools and generate new workflows to perform urban environmental design tasks, such as capturing interactions between individual buildings, district energy systems, distributed energy resources, and the electric distribution grid. We describe the functionality of the core SDK modules in URBANopt (called Core Gem, GeoJSON Gem, and Scenario Gem) and discuss the flexibility of these modules as a means of integration with a variety of tools. We also document and demonstrate technical details of writing and combining new modules to create customized workflows. Finally, we present a case study that uses the URBANopt SDK to model a hypothetical mixed-use urban project and simulate various scenarios to meet district energy performance goals.

buildings↗

Demonstrating integration of CBP and ASCEM simulation tools - 15627

DOE-EM is supporting two crosscutting projects to develop software and conduct targeted experiments to enhance performance and risk assessment capabilities: the Cementitious Barriers Partnership (CBP) and the Advanced Simulation Capability for Environmental Management (ASCEM). The CBP is a smaller-scale project of coordinated software development and experimentation focused on cementitious materials. ASCEM is a larger-scale project aimed at developing next-generation, science-based, reactive flow and transport simulation capabilities and supporting modeling tool-sets within a high-performance computing framework to address DOE-EM's waste management and environmental cleanup challenges. Complementary integration of CBP and ASCEM software tool-sets has been demonstrated through a joint simulation of radionuclide release and transport in a representative tank closure scenario. Specialized CBP capabilities for simulating reactive transport in cementitious materials were utilized in a near-field simulation of radionuclide leaching from the engineered system. The high-performance computing (HPC) capabilities of the ASCEM Amanzi simulator were utilized to simulate far-field flow and transport in the natural environment outside the closed tank. The ASCEM flow simulation provided boundary conditions to the CBP near-field model, which in turn provided radionuclide source terms to the ASCEM far-field transport simulation. The joint demonstration illustrates how the two crosscutting projects can be used in a complementary manner to enhance DOE performance and risk assessment. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Automated Approach for Construction of Long-Term, Data-Intensive Watershed Models

Watershed models such as the Hydrological Simulation Program in FORTRAN (HSPF) are frequently used to analyze large-scale water quantity and water quality issues. The construction of HSPF models is a difficult and time-consuming process, because it requires compilation of extensive quantities of data into formatted files followed by a simultaneous fitting of many uncertain parameters. Because of these complications, studies are often limited to calibration periods of only a few years even when analyzing long time-scale issues such as climate and land-use changes that are difficult or impossible to reproduce. High-level, open source programming languages provide an environment for automating the extraction and processing of various sources of data in addition to the calibration process required by HSPF. Recently developed software can be used to build HSPF input files, run simulations, and postprocess simulation results using the Python programming language. The combination of tools in Python, public data sets on the Internet, and software extensions enables rapid development of long-term, reproducible, and sophisticated models for new hydrologic insight. Herein, the utility of these tools is illustrated by developing an automated 30-year HSPF model with a Nash-Sutcliffe efficiency of 0.88 for monthly flows and 0.75 for daily flows in a simulation time of approximately 3h. The integration of HSPF with a high-level programming language creates opportunities to more rigorously explore model assumptions, calibration methods, and alternative data sets.

Lampert, Dave J↗

Air compressor load forecasting using artificial neural network

Air compressor systems are responsible for approximately 10% of the electricity consumed in United States and European Union industry. As many researches have proven the effectiveness of using Artificial Neural Network inair compressor performance prediction, there is still a need to forecast the air compressor electrical load profile. The objective of this study is to predict compressed air systems’ electrical load profile, which is valuable to industry practitioners as well as software providers in developing better practice and tools for load managementand look-ahead scheduling programs. Two artificial neural networks, Two-Layer Feed-Forward Neural Networkand Long Short-Term Memory were used to predict an air compressors electrical load. Compressors with three different control mechanisms are evaluated with a total number of 11,874 observations. Here, the forecasts were validated using out-of-sample datasets with 5-fold cross-validation. Models produced average coefficient ofdetermination values from 0.24 to 0.94, average root-mean-square errors from 0.05 kW - 5.83 kW, and meanabsolute scaled errors from 0.20 to 1.33. The results indicate that both artificial neural networks yield goodresults for compressors using variable speed drive (average R 2 = 0.8 and no naïve forecasting), only the longshort-term memory model gives acceptable results for compressors using on/off control (average R 2 = 0.82 and no naïve forecasting), and no satisfactory results are obtained for load/unload type air compressors (models constituting active forecasting).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Topological background discrimination in the PandaX-III neutrinoless double beta decay experiment

The PandaX-III experiment plans to search for neutrinoless double beta decay (0ν ββ ) of 136 Xe in the China JinPing underground Laboratory (CJPL). The experiment will use a high pressure gaseous time projection chamber (TPC) to register both the energy and the electron track topology of an event. This article is devoted to demonstrate our particular detector setup capabilities for the identification of 0ν ββ and the consequent background reduction. As software tool we use REST, a framework developed for the reconstruction and simulation of TPC-based detector systems. We study the potential for background reduction by introducing appropriate parameters based on the properties of 0ν ββ events. We exploit for the first time not only the energy density of the electron track-ends, but also the electron scattering angles produced by an electron near the end of its trajectory. To implement this, we have added new algorithms for detector signal and track processing inside REST. Their assessment shows that background can be reduced by about 7 orders of magnitude while keeping 0ν ββ efficiency above 20% for the PandaX-III baseline readout scheme, a two-dimensional 3 mm pitch stripped readout. More generally, we use the potential of REST to handle 2D/3D data to assess the impact on signal-to-background significance at different detector granularities, and to validate the PandaX-III baseline choice. Finally, we demonstrate the additional potential to discriminate surface background events generated at the readout plane in the absence of to, by making use of event parameters related with the diffusion of electrons.

Majorana↗