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At least 469 records · Page 26

Neuromorphic Computing for Scientific Applications

Neuromorphic computing technology continues to make strides in the development of new algorithms, devices, and materials. In addition, applications have begun to emerge where neuromorphic computing shows promising results. However, numerous barriers to further development and application remain. In this work, we identify several science areas where neuromorphic computing can either make an immediate impact (within 1 to 3 years) or the societal impact would be extremely high if the technological barriers can be addressed. We identify both opportunities and hurdles to the development of neuromorphic computing technology for these areas. Finally, we discuss future directions that need to be addressed to expand both the development and application of neuromorphic computing.

Patton, Robert↗

Enabling Combustion Science Simulations for Future Exascale Machines

Reacting flow simulations for combustion applications require extensive computing capabilities. Leveraging the AMReX library, the Pele suite of combustion simulation tools targets the largest supercomputers available and future exascale machines. We introduce PeleC, the compressible solver in the Pele suite, and detail its capabilities, including complex geometry representation, chemistry integration, and discretization. We present a comparison of development efforts using both OpenACC and AMReX's C++ performance portability framework for execution on multiple GPU architectures. We discuss relevant details that have allowed PeleC to achieve high performance and scalability. PeleC's performance characteristics are measured through relevant simulations on multiple supercomputers. The success of PeleC's design for exascale is exhibited through demonstration of a 160 billion cell simulation and weak scaling onto 100\% of Summit, an NVIDIA-based GPU supercomputer at Oak Ridge National Laboratory. Our results provide confidence that PeleC will enable future combustion science simulations with unprecedented fidelity.

combustion↗

Towards an HPC Complementary Computing Facility

This Letter considers the design for computing facilities that are complementary to the leadership class High Performance Computing (HPC) facilities. This design envisions a future where funding agencies are allocating greater resources for leadership class facilities and these facilities will provide a significant part of the total compute cycles for HEP Experiments. While a leadership class facility (LCF) may provide cycles and advanced architectures, the facility does not necessarily provide all of the services needed to help HEP users make the best use of the HPC facility, as well as the services needed to provide computing for workflows that are not a good fit for the HPC facilities. This Letter outlines some of the necessary components of a facility designed to provide those services and capabilities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Resilience Design Patterns - A Structured Approach to Resilience at Extreme Scale (version 1.1)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Therefore the resilience challenge for extreme-scale HPC systems requires management of various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. Also, due to practical limits on power consumption in HPC systems future systems are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. As a result the techniques that seek to improve resilience must navigate the complex trade-off space between resilience and the overheads to power consumption and performance. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods and metrics to investigate and evaluate resilience holistically in HPC systems that consider impact scope, handling coverage, and performance & power efficiency across the system stack. Additionally, few of the current approaches are portable to newer architectures and software environments that will be deployed on future systems. In this document, we develop a structured approach to the management of HPC resilience using the concept of resilience-based design patterns. A design pattern is a general repeatable solution to a commonly occurring problem. We identify the commonly occurring problems and solutions used to deal with faults, errors and failures in HPC systems. Each established solution is described in the form of a pattern that addresses concrete problems in the design of resilient systems. The complete catalog of resilience design patterns provides designers with reusable design elements. We also define a framework that enhances a designer's understanding of the important constraints and opportunities for the design patterns to be implemented and deployed at various layers of the system stack. This design framework may be used to establish mechanisms and interfaces to coordinate flexible fault management across hardware and software components. The framework also supports optimization of the cost-benefit trade-offs among performance, resilience, and power consumption. The overall goal of this work is to enable a systematic methodology for the design and evaluation of resilience technologies in extreme-scale HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner in spite of frequent faults, errors, and failures of various types.

97 MATHEMATICS AND COMPUTING↗

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space remains fragmented. There are no formal methods and metrics to integrate the various HPC resilience techniques into composite solutions, nor are there methods to holistically evaluate the adequacy and efficacy of such solutions in terms of their protection coverage, and their performance \& power efficiency characteristics. Additionally, few of the current approaches are portable to newer architectures and software environments that will be deployed on future systems. In this paper, we develop a structured approach to the design, evaluation and optimization of HPC resilience using the concept of design patterns. A design pattern is a general repeatable solution to a commonly occurring problem. We identify the problems caused by various types of faults, errors and failures in HPC systems and the techniques used to deal with these events. Each well-known solution that addresses a specific HPC resilience challenge is described in the form of a pattern. We develop a complete catalog of such resilience design patterns, which may be used by system architects, system software and tools developers, application programmers, as well as users and operators as essential building blocks when designing and deploying resilience solutions. We also develop a design framework that enhances a designer's understanding the opportunities for integrating multiple patterns across layers of the system stack and the important constraints during implementation of the individual patterns. It is also useful for defining mechanisms and interfaces to coordinate flexible fault management across hardware and software components. The resilience patterns and the design framework also enable exploration and evaluation of design alternatives and support optimization of the cost-benefit trade-offs among performance, protection coverage, and power consumption of resilience solutions. Here, the overall goal of this work is to establish a systematic methodology for the design and evaluation of resilience technologies in extreme-scale HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner despite frequent faults, errors, and failures of various types.

97 MATHEMATICS AND COMPUTING↗

Program optimizations: The interplay between power, performance, and energy

Practical considerations for future supercomputer designs will impose limits on both instantaneous power consumption and total energy consumption. Working within these constraints while providing the maximum possible performance, application developers will need to optimize their code for speed alongside power and energy concerns. This paper analyzes the effectiveness of several code optimizations including loop fusion, data structure transformations, and global allocations. A per component measurement and analysis of different architectures is performed, enabling the examination of code optimizations on different compute subsystems. Using an explicit hydrodynamics proxy application from the U.S. Department of Energy, LULESH, we show how code optimizations impact different computational phases of the simulation. This provides insight for simulation developers into the best optimizations to use during particular simulation compute phases when optimizing code for future supercomputing platforms. Here, we examine and contrast both x86 and Blue Gene architectures with respect to these optimizations.

97 MATHEMATICS AND COMPUTING↗

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

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

97 MATHEMATICS AND COMPUTING↗

A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation

The past decade has seen a great increase in the application of high-throughput computation to a variety of important problems in chemistry. However, one area which has been resistant to the high-throughput approach is multireference wave function methods, in large part due to the technicalities of setting up these calculations and in particular the not always intuitive challenge of active space selection. As we look toward a future of applying high-throughput computation to all areas of chemistry, it is important to prepare these methods for large-scale automation. Here, we propose a ranked-orbital approach to select active spaces with the goal of standardizing multireference methods for high-throughput computation. This method allows for the meaningful comparison of different active space selection schemes and orbital localizations, and we demonstrate the utility of this approach across 1120 multireference calculations for the excitation energies of small molecules. Our results reveal that it is helpful to distinguish the method used to generate orbitals from the method of ranking orbitals in terms of importance for the active space. Additionally, we propose our own orbital ranking scheme that estimates the importance of an orbital for the active space through a pair-interaction framework from orbital energies and features of the Hartree–Fock exchange matrix. Here, we call this new scheme the “approximate pair coefficient” (APC) method and we show that it performs quite well for the test systems presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

10 Years Later: Cloud Computing is Closing the Performance Gap

Can cloud computing infrastructures provide HPC-competitive performance for scientific applications broadly? Despite prolific related literature, this question remains open. Answers are crucial for designing future systems and democratizing high-performance computing. We present a multi-level approach to investigate the performance gap between HPC and cloud computing, isolating different variables that contribute to this gap. Our experiments are divided into (i) hardware and system microbenchmarks and (ii) user application proxies. The results show that today’s high-end cloud computing can deliver HPC-competitive performance not only for computationally intensive applications, but also for memory- and communication-intensive applications – at least at modest scales – thanks to the high-speed memory systems and interconnects and dedicated batch scheduling now available on some cloud platforms.

97 MATHEMATICS AND COMPUTING↗

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.

36 MATERIALS SCIENCE↗

Advanced 3D Characterization and Reconstruction of Reactor Materials FY16 Final Report

A coordinated effort to link advanced materials characterization methods and computational modeling approaches is critical to future success for understanding and predicting the behavior of reactor materials that operate at extreme conditions. The difficulty and expense of working with nuclear materials have inhibited the use of modern characterization techniques on this class of materials. Likewise, mesoscale simulation efforts have been impeded due to insufficient experimental data necessary for initialization and validation of the computer models. The objective of this research is to develop methods to integrate advanced materials characterization techniques developed for reactor materials with state-of-the-art mesoscale modeling and simulation tools. Research to develop broad-ion beam sample preparation, high-resolution electron backscatter diffraction, and digital microstructure reconstruction techniques; and methods for integration of these techniques into mesoscale modeling tools are detailed. Results for both irradiated and un-irradiated reactor materials are presented for FY14 - FY16 and final remarks are provided.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A storyline analysis of Hurricane Irma’s precipitation under various levels of climate warming

Abstract Understanding how extreme weather, such as tropical cyclones, will change with future climate warming is an interesting computational challenge. Here, the hindcast approach is used to create different storylines of a particular tropical cyclone, Hurricane Irma (2017). Using the community atmosphere model, we explore how Irma’s precipitation would change under various levels of climate warming. Analysis is focused on a 48 h period where the simulated hurricane tracks reasonably represent Irma’s observed track. Under future scenarios of 2 K, 3 K, and 4 K global average surface temperature increase above pre-industrial levels, the mean 3-hourly rainfall rates in the simulated storms increase by 3–7% K −1 compared to present. This change increases in magnitude for the 95th and 99th percentile 3-hourly rates, which intensify by 10–13% K −1 and 17–21% K −1 , respectively. Over Florida, the simulated mean rainfall accumulations increase by 16–26% K −1 , with local maxima increasing by 18–43% K −1 . All percent changes increase monotonically with warming level.

Environmental Sciences & Ecology↗

Prospects for detecting UF6 hydrolysis intermediates by mass spectrometry, resonance Raman, and NQR spectroscopy

Simulations are performed to consider several spectrometric and spectroscopic candidates for elucidating the mechanism of the hydrolysis of uranium hexafluoride (UF6). This study is among the first to benchmark the def-mTZVP basis sets for actinide-containing molecules, and it is shown to be a suitable basis set for surveying geometrical structures and vibrational spectra when used in conjunction with density functional theory. An experiment is proposed coupling mass spectrometric ion selection with vibrational spectroscopy, and supporting infrared and Raman spectral simulations demonstrate that ionization blue-shifts bands and can change their qualitative features. Ultraviolet resonance Raman is shown to have good prospects for discriminating U–O–U bridged intermediates, evidence for which was observed recently [L. E. McNamara et al., J. Phys. Chem. A 130, 775–786 (2026)]. As a more speculative approach, we also consider the prospect of addressing 233U or 235U nuclei by quadrupole resonance (NQR) spectroscopy for assigning early stage intermediate complexes. In doing so, we provide a first order-of-magnitude estimate for the collision-induced NQR signal for the UF6 dimer, which is of interest for the interpretation of a fast decoherence time observed in liquid-phase nuclear magnetic resonance. Having provided critical insights into the formation and stability of UF6 hydrolysis intermediates in previous studies, this computational spectroscopy survey is expected to help guide and expedite future laboratory campaigns.

Lutz, Jesse J. [Center for Computing Research, San↗

Learning curves for drug response prediction in cancer cell lines

Motivated by the size and availability of cell line drug sensitivity data, researchers have been developing machine learning (ML) models for predicting drug response to advance cancer treatment. As drug sensitivity studies continue generating drug response data, a common question is whether the generalization performance of existing prediction models can be further improved with more training data. We utilize empirical learning curves for evaluating and comparing the data scaling properties of two neural networks (NNs) and two gradient boosting decision tree (GBDT) models trained on four cell line drug screening datasets. The learning curves are accurately fitted to a power law model, providing a framework for assessing the data scaling behavior of these models. The curves demonstrate that no single model dominates in terms of prediction performance across all datasets and training sizes, thus suggesting that the actual shape of these curves depends on the unique pair of an ML model and a dataset. The multi-input NN (mNN), in which gene expressions of cancer cells and molecular drug descriptors are input into separate subnetworks, outperforms a single-input NN (sNN), where the cell and drug features are concatenated for the input layer. In contrast, a GBDT with hyperparameter tuning exhibits superior performance as compared with both NNs at the lower range of training set sizes for two of the tested datasets, whereas the mNN consistently performs better at the higher range of training sizes. Moreover, the trajectory of the curves suggests that increasing the sample size is expected to further improve prediction scores of both NNs. These observations demonstrate the benefit of using learning curves to evaluate prediction models, providing a broader perspective on the overall data scaling characteristics. A fitted power law learning curve provides a forward-looking metric for analyzing prediction performance and can serve as a co-design tool to guide experimental biologists and computational scientists in the design of future experiments in prospective research studies.

60 APPLIED LIFE SCIENCES↗

Chapter 6: Modeling and Simulation of Wind-Farm Flows

The subject of this chapter is the modeling and simulation of the flow through full wind farms, also known as wind plants, which are collections of many wind turbines within a region working together to supply power to the grid like any other type of power plant. This topic is interesting and exciting because of the increasing variety of and uses for wind plant flow modeling and simulation. For example, Figure 6.1 shows the computed flow field from a high-fidelity simulation of the Lillgrund offshore wind farm using computational fluid dynamics (CFD) with large-eddy simulation (LES) turbulence modeling and actuator line rotor aerodynamics models. There are many ways to model this type of flow, ranging from very simple models of wind turbine wakes and their interactions that can run in a matter of seconds on a laptop to high-fidelity, turbulence -resolving LES of the atmospheric flow and wakes that require days of use of thousands of cores on a high-performance computing cluster. The uses of wind plant flow simulations are equally varied. Wind plant layout designers run hundreds or thousands of simulations over all possible wind directions and speeds using simple models to predict a future wind plant's annual energy production. Researchers use LESs of the wind plant to study phenomena such as wind turbine wake interactions with each other and with the atmospheric boundary layer (ABL). As computational resources become more readily available, it is even becoming common for turbine manufacturers to use CFD of some form to model wind plants in complex terrain to help in the wind turbine siting and selection process. We are beginning to see the expensive, high-fidelity tools being used to create data and knowledge that improves or enables the creation of new cheaper, lower fidelity tools. We are also beginning to see the low- and high-fidelity tools used together to perform uncertainty quantification of energy estimates and optimization of wind plant layouts. As new computing technologies mature, such as graphics processing unit (GPU)-based computing, the future of full wind plant flow modeling is exciting.

17 WIND ENERGY↗

EpiCast: Simulating Epidemics with Extreme Detail

In early 2020, COVID-19 swept the globe. Governments attempted to “flatten the curve” through business shutdowns and stay-at-home orders, but the United States was hit hard. By the end of March, mere months after the virus first emerged in humans 7,000 miles away, the U.S. had recorded 192,300 cases and 5,300 deaths. While this unprecedented disaster sent shockwaves through every level of society and clouded an uncertain future, state and local governments turned to computational and mathematical epidemiology researchers to help formulate intervention strategies to limit the spread of the disease. Traditional forecasting models provided a reasonable understanding of how the near future was likely to look, but local policy makers and public health communities still struggled to understand how potential mitigations ought to be implemented. Decision makers needed a way to measure the impact of their policy choices—they needed better technology. EpiCast answered the call, bringing urgently needed answers to policymakers grappling with how to adjust school and business schedules. EpiCast is modeling software that generates a synthetic, representative population to simulate infectious disease transmission in the United States with extreme detail and granularity. The software models human behavior combined with community-specific information to provide a fine-grained preview of the effect of potential mitigation strategies for decision makers.

60 APPLIED LIFE SCIENCES↗

Interface-Resolved Simulations of Reactor Flows

The presented review paper outlines the recent progress of the high-resolution single- and two-phase flow simulations of reactor-relevant flows. Rapid development of high-performance computing capabilities is creating exciting opportunities to study complex reactor thermal hydraulic phenomena. Today’s advances in thermal hydraulic analysis, machine learning techniques and interface resolved simulations will help pave the way to the next level of understanding of two-phase flow behavior in complex geometries. This paper consists of two major parts: (i) history and review of interface tracking simulations for nuclear thermal hydraulics in recent years and (ii) several opportunities to apply those advanced tools in the future. First part will discuss typical computational methods used for those simulations, provide some examples of the past work, as well as computational cost estimates and affordability of such simulations for research and industrial applications. In the second part some specific examples are discussed which could be analyzed using exascale supercomputers being designed and projected to be online in the early 2020s. New generation methodologies are required in order to take full advantage of those capabilities to greatly enhance the scientific understanding of complex two-phase flow phenomena in nuclear reactors under normal operation and postulated accident conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Basic Research Needs for Microelectronics

Since the invention of the integrated circuit in 1958, advances in microelectronics have followed Moore’s law and other scaling laws. These have led to over a billion-fold increase in the number of transistors on a chip. The Department of Energy’s Office of Science (DOE-SC) programs have always been at the cutting edge of microelectronics, making major contributions to the scientific understanding, materials, and advanced instrumentation that enabled innovations to promote scaling. This has driven transformative advances in microelectronics for the challenging demands of DOE’s high performance computing and science facilities. Now, strong evidence exists that scaling is approaching its physical and economic limits, and yet, the growth of data-centric computing and sensor networks is redefining computing workloads and microelectronics needs. In addition, greatly improved microelectronics are needed for the nation’s electricity grid if it is to be energy-efficient, resilient to natural phenomena and intentional attack, and agile in adapting to fluctuations in demand and power generation. Sustained and rapid progress in microelectronics science and technology from millivolt to megavolt scales is thus essential if we are to continue pushing the boundaries of science within DOE, and more significantly, to continue to lead the global information and power technology revolution. In October 2018, DOE-SC convened a workshop to address Basic Research Needs for Microelectronics by a “co-design” approach. Participants focused on scientific issues associated with advanced microelectronics technologies for applications relevant to the DOE mission, including computing, power grid management, and science facility workloads. (Topics of direct relevance to quantum information science and quantum computing were outside the scope of this workshop.) The workshop was organized around microelectronics needs for three areas: 1) future DOE-SC facilities, 2) high performance computing beyond exascale (a billion billion calculations per second), and 3) power control, conversion, and detection for a modernized electrical grid and related high power applications. Panels were formed around each of these areas, with a fourth panel formed to address Crosscutting Research. Workshop participants were asked to focus on a co-design innovation ecosystem in which materials, chemistries, devices, systems, architectures, algorithms, and software are researched and developed in a closely integrated fashion, with feedback and interdisciplinary collaboration at each interface in this microelectronics technology hierarchy. The panels identified the five Priority Research Directions on the following page.

36 MATERIALS SCIENCE↗