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At least 613 records · Page 34

Towards Superior Software Portability with SHAD and HPX C++ Libraries

As hardware architectures and software stacks complexity grows, development productivity, performance and software portability, quickly evolve from desirable features to actual needs. SHAD, the Scalable High-performance Algorithms and Data-structures C++ library is designed to mitigate these issues: it provides general purpose building blocks as well as high-level custom utilities, and offers a shared-memory programming abstraction which facilitates the programming of complex systems, scaling up to High Performance Computing clusters. SHAD’s portability is achieved through an abstract runtime interface, which decouples the upper layers of the library and hides the low level details of the underlying architecture. This layer enables SHAD to interface with different runtime/threading systems, e.g. Intel TBB and Global Memory and Threading (GMT). However, current backends targeting distributed systems, rely on a centralized controller which may possibly limit scalability up to hundreds of nodes and creates a network hot spot due to all to one communication for synchronization, and possibly resulting in degraded performance at high process counts. In this research, we explore HPX, the C++ standard library for parallelism and concurrency, as an additional backend in support of the SHAD library, and present the methodologies in support of local and remote task executions in SHAD with respect to HPX. Finally, we evaluate the proposed system by comparing against existing backends of SHAD and analyzing their performance on C++ Standard Template Library algorithms.

Wu, Nanmiao↗

DMS Program Runner Service

The DMS Program Runner (MultiProgRunner) is a Windows Service that can be configured to start specific programs on a regular interval. In the Proteomics Research Information and Management System (PRISM) the DMS Program runner Service is used to run manager programs at regular intervals.

Monroe, Matthew↗

An Atmospheric Aerosol Short Course for Early Career Scientists

The first Department of Energy (DOE) Environmental and Molecular Science Laboratory (EMSL)/Atmospheric Radiation Measurement (ARM) aerosol summer school was held July 15-19, 2019 at the EMSL user facility located at Pacific Northwest National Laboratory. The school set out to provide graduate students and early-career scientists an overview of atmospheric aerosol science and an introduction to the measurement techniques available through the EMSL and ARM user facilities to address current aerosol science issues. Instructors for the course were drawn from scientists from the EMSL (Laskin et al., 2016; China et al., 2018) and ARM facilities (McComiskey and Ferrare, 2016) as well as from the DOE Atmospheric System Research (ASR) program. Student support for the summer school was also jointly provided by EMSL, ARM, and ASR. The school spanned five days with each day covering a particular theme. 25 students from 21 institutions attended morning lectures on aerosol composition, properties, theory, measurements, and modeling. During afternoons, the students explored instruments that collect and analyze aerosol samples at EMSL and PNNL’s Atmospheric Measurements Laboratory. They also tested relevant computer modeling simulations and learned about NWChem, EMSL’s open-source computational chemistry software suite.

54 ENVIRONMENTAL SCIENCES↗

A Succession of Cloud, Precipitation, Aerosol and Air Quality Field Experiments in the Coastal Urban Environment

The interactions and feedbacks among clouds, aerosols, pollutants, and the thermodynamic and kinematic environment remains an area of active research with important implications for our understanding of climate, weather and air quality. These linkages are further complicated in coastal and urban environments where local circulations and anthropogenic influences impact each of these components and their interactions. Within this context, fundamental questions regarding the lifecycle of convective clouds, aerosols and pollutants have brought together a diverse, integrated, and interagency collaboration of scientists to collect and analyze measurements, in the Houston, Texas, area, from the summer of 2021 through the summer of 2022, with subsequent modeling studies to address these important research objectives. Herein, the U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) Facility and Atmospheric System Research (ASR) Program, the National Science Foundation’s (NSF) Physical and Dynamic Meteorology Program, the National Aeronautic and Space Administration’s (NASA’s) Tropospheric Composition Research and Health and Air Quality Applied Sciences Programs and the Texas Commission on Environmental Quality (TCEQ) are collaborating on a joint set of field campaigns to study the interactions of cloud, aerosol, and pollutants within the coastal, urban environment. In the Houston area, onshore flow from the Gulf of Mexico and the associated sea breeze circulation generates numerous isolated convective cells, particularly in the summer months, that interact with a variety of urban and industrial emissions.

54 ENVIRONMENTAL SCIENCES↗

Atmospheric System Research Marine Low Clouds Workshop Report, January 27-29,2016

Marine low clouds are a major determinant of the Earth?s albedo and are a major source of uncertainty in how the climate responds to changing greenhouse gas levels and anthropogenic aerosol. Marine low clouds are particularly difficult to simulate accurately in climate models, and their remote locations present a significant observational challenge. A complex set of interacting controlling processes determine the coverage, condensate loading, and microphysical and radiative properties of marine low clouds. Marine low clouds are sensitive to atmospheric aerosol in several ways. Interactions at microphysical scales involve changes in the concentration of cloud droplets and precipitation, which induce cloud dynamical impacts including changes in entrainment and mesoscale organization. Marine low clouds are also impacted by atmospheric heating changes due to absorbing aerosols. The response of marine low clouds to aerosol perturbations depends strongly upon the unperturbed aerosol-cloud state, which necessitates greater understanding of processes controlling the budget of aerosol in the marine boundary layer. Entrainment and precipitation mediate the response of low clouds to aerosols but these processes also play leading roles in controlling the aerosol budget. The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) Climate Research Facility and Atmospheric System Research (ASR) program are making major recent investments in observational data sets from fixed and mobile sites dominated by marine low clouds. This report provides specific action items for how these measurements can be used together with process modeling to make progress on understanding and quantifying the key cloud and aerosol controlling processes in the next 5-10 years. Measurements of aerosol composition and its variation with particle size are needed to advance a quantitative, process-level understanding of marine boundary-layer aerosol budget. Quantitative precipitation estimates that combine radar and lidar measurements are becoming available, and these could be used to test process models, quantify precipitation responses to aerosol, and constrain climate models. Models and observations can be used to constrain how clouds respond dynamically to changing precipitation. New measurements of turbulence from ground-based remote sensing could be used to attempt to relate entrainment to the vertical and horizontal structure of turbulence in the boundary layer. Cloud-top entrainment plays a major role in modulating how low clouds respond to both aerosols and to greenhouse gases, so investment in promising new observational estimates would be beneficial. Precipitation formation and radiative cooling both help marine low clouds to organize on the mesoscale. More work is needed to develop metrics to characterize mesoscale organization, to elucidate mechanisms that determine the type and spatial scale of mesoscale cellular convection, and to understand the role of mesoscale structures in the stratocumulus-to-cumulus transition.

54 ENVIRONMENTAL SCIENCES↗

2015 AAAR Conference Symposium: "The Role of Water in Aerosol Chemistry"

The DOE-sponsored symposium, "The Role of Water in Aerosol Chemistry" was held at the 2015 Annual meeting of AAAR. The funding supported, in part, travel, lodging, and registration expenses for invited symposium speakers, and travel and lodging expenses allowing students to attend and make presentations at a special conference symposium that focuses on topics of interest to the U.S. DOE Atmospheric System Research (ASR) program.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of Exhaust Gas Recirculation (EGR) on Turbulent Combustion and Emissions in Advanced Gas Turbine Combustors with High-Hydrogen-Content (HHC) Fuels (Final Report)

This Final Report documents the entire four years of the Cooperative Agreement DE-FE0011822, from October 1, 2013 through September 30, 2017, that was competitively awarded under Funding Opportunity Announcement DE-FOA-0000795 in support of the U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) University Turbine Systems Research (UTSR) Program. Under the UTSR Program, DOE typically issues Funding Opportunity Announcement (FOA) solicitations every 1-2 years so that U.S. colleges/universities may propose research & development (R&D) projects in specific technical topic areas (e.g., combustion, aerodynamics/heat transfer, advanced materials) that have been identified as both scientifically and industrially relevant to the gas turbine industry. The primary objectives of this Purdue University project (in collaboration with Princeton University through a sub-award) was to develop experimental methods, kinetic models, and numerical tools to help quantify and predict the impact of exhaust gas recirculation (EGR) on NOx and CO emissions, combustion kinetics, radiation heat transfer, turbulent combustion, and combustion instabilities for natural gas and high hydrogen content (HHC) fuels by using laminar and turbulent flow reactors and gas turbine combustors operating at high temperatures and pressures. This project has obtained detailed data for improving chemical kinetic models to study EGR effects and provide insight into the effects of EGR on flame speeds and turbulent flame structure, as well as assessing the impact of EGR on emissions in a high-pressure combustion test rig. The project was divided into six primary tasks: 1) Project Management and Program Planning; 2) Flow Reactor Investigation of EGR Chemical Kinetics; 3) Combustion Bomb Investigation of EGR Effects on Flame Speed; 4) Investigation of EGR Effects on Turbulent Flame Structure in Reactor-Assisted Turbulent Slot (RATS) Burner; 5) Investigation of EGR Effects in Purdue Staged Combustion Test Rig; and 6) Development and Validation of a Large Eddy Simulation (LES) Tool for Gas Turbine Combustion and Emission Modeling using HHC Fuels. Details on the execution and results of each of these tasks are provided in the main report. To assist the reader, each task is described in a chapter-like format with its own separate listing of tables, figures, and references so that the results of each task/subtask (i.e., technical sections covering various experiments and modeling work focused on a specific area) can be quickly obtained while also getting an overall feel of the project execution. This chapter-like format also allows for acknowledgement of support from other programs relative to specific tasks. In this manner, the reader can more conveniently digest the R&D results in the various task/subtask sections that may be of most interest to the reader. In addition to this Final Report, the Purdue/Princeton team was able to publish 7 journal articles and provide 7 presentations at national scientific meetings/conferences to disseminate results. A listing of these journal articles and presentations is provided at the end of this report

03 NATURAL GAS↗

Balar: A SST GPU Component for Performance Modeling and Profiling

Programmable accelerators have become commonplace in modern computing systems. Advances in programming models and the availability of massive amounts of data have created a space for massively parallel accelerators capable of maintaining context for thousands of concurrent threads resident on-chip. These threads are grouped and interleaved on a cycle-by-cycle basis among several massively parallel computing cores. One path for the design of future supercomputers relies on an ability to model the performance of these massively parallel cores at scale. The SST framework has been proven to scale up to run simulations containing tens of thousands of nodes. A previous report described the initial integration of the open-source, execution-driven GPU simulator, GPGPU-Sim, into the SST framework. This report discusses the results of the integration and how to use the new GPU component in SST. It also provides examples of what it can be used to analyze and a correlation study showing how closely the execution matches that of a Nvidia V100 GPU when running kernels and mini-apps.

97 MATHEMATICS AND COMPUTING↗

Atmospheric System Research Treatment of Convection in Next-Generation Climate Models: Challenges and Opportunities Workshop Report

A workshop sponsored by the U.S. Department of Energy (DOE) Atmospheric System Research (ASR) Program was held at the Pacific Northwest National Laboratory (PNNL) on 3-5 February 2016. This workshop was a response to the rapid approach of climate models with cloud-permitting (1- to 10-km grid spacing) resolutions. The expansion of computational resources and advances in numerical methods are making such models a reality. The workshop participants considered specifically the new set of challenges for representing convective cloud processes in this generation of models. The challenges arise from the fact that some aspects of convection are partly resolved. Short- and long-term strategies that would lead to accurately representing convection in these models were discussed, and opportunities for the ASR program to effectively leverage DOE’s unique capabilities, high-performance computing resources, and Atmospheric Radiation Measurement (ARM) Climate Research Facility observational facilities to this end were identified. The workshop was organized around the premise that a strategy to accurately treat convection in the next generation of climate models comprises addressing challenges on three core themes and their integration.

54 ENVIRONMENTAL SCIENCES↗

Improving the Performance of Medical Imaging Applications using SYCL

In this report, we are interested in applying the SYCL programming model to medical imaging applications for a study on performance portability and programming productivity. The SYCL standard specifies a cross-platform abstraction layer that enables programming of heterogeneous computing systems using standard C++. As opposed to the Open Computing Language (OpenCL) programming model, in which host and device code are generally written in different programming languages [1], SYCL can combine host and device code for an application in a type-safe way to improve development productivity and performance portability.

97 MATHEMATICS AND COMPUTING↗

Production of Biocrude in an Advanced Photobioreactor-Based Biorefinery

Algenol Biotech, the National Renewable Energy Laboratory (NREL), Georgia Institute of Technology, Arizona State University, and Reliance Industries formed a team to advance the state of the art in algal biomass production and downstream processing technologies, with the end goal of a sustainable, economically viable biofuel intermediate (BFI, biocrude) product. The project included examination of high value co-product production as a market entry strategy and for enhancing the economics of a biorefinery for BFI production. The project targeted innovations in biology, operations, and engineering. The goals of the project were: BFI productivity greater than 4,000 gal-BFI/acre-yr on an annualized basis; energy efficient innovations in downstream operations resulting in an energy expenditure less than 10% of the BFI energy content and a carbon footprint reduction of more than 60% compared to fossil alternatives; and a comprehensive Techno-Economic Analysis (TEA) that identifies limiting factors for commercial viability of a photobioreactor (PBR)-based biofuel product. The project achieved the overall objectives. Strain development efforts led to the identification of a strain (Cyanobacterium sp. AB1166) that, relative to the previous best strain (Cyanobacterium sp. AB1), exhibited a ~10% increase in productivity under commercially-relevant cultivation conditions and also resulted in cultures with a >50% reduction in viscosity such that harvesting efficiency was improved; these results represent achievement of key project milestones. Progress was also made at NREL in altering the biochemical composition of algal biomass to improve the yield of BFI produced via HTL. These strain enhancements coupled with improved outdoor cultivation practices, including semi-continuous operation, increased areal biomass productivity by nearly 80% over the established baseline productivity. The annualized productivity achieved (26.8 g/m2-d), paired with HTL conversion yields realized at NREL and RIL (38% ± 2% BFI), translates to 4,100 gal-BFI/acre-yr, exceeding the FY20 BETO goal of 3,700 gal-BFI/acre-yr. Significant progress was also demonstrated in large scale PBR-based production system design, operability, and cost reduction. A 24,000-L production module comprised of 240 interlinked PBRs was constructed and successfully operated outdoors for over one year in Fort Myers, Florida. Aided by a state-of-the-art productivity model, the productivities achieved convincingly demonstrated scalability of laboratory results determined at the mL to L scale to large-scale outdoor operations exceeding 20,000 L. The system was used to cultivate Arthrospira platensis (Spirulina), an industrially-relevant cyanobacterium and source for phycocyanin, an approved blue food colorant that Algenol is developing as a risk reduction strategy for future biofuel projects and as a potential business opportunity. A key project milestone to develop phycocyanin extraction and purification technologies was achieved ahead of schedule, and product samples received positive feedback from potential customers. The production and downstream operations data generated in this project were used to conduct and refine Techno-Economic and Life Cycle Assessments to provide research guidance for reducing the costs and environmental footprint of algal biofuel and co-product manufacturing plants. Several CO 2 supply scenarios for an algal biorefinery were identified as being capable of providing a large (>60%) reduction in carbon footprint in comparison to gasoline. The TEA assessments incorporated detailed comparisons of PBR versus open pond production systems, yielding a 3-fold higher areal productivity for PBRs and suggesting overall production cost parity for the two systems. The progress in this ABY2 project addressed many of the the barriers identified for the Advanced Algal Systems R&D Program and are directly relevant to achieving the established BETO goals associated with large scale biofuel production and cost reduction.

09 BIOMASS FUELS↗

SST-GPU: A Scalable SST GPU Component for Performance Modeling and Profiling

Programmable accelerators have become commonplace in modern computing systems. Advances in programming models and the availability of unprecedented amounts of data have created a space for massively parallel accelerators capable of maintaining context for thousands of concurrent threads resident on-chip. These threads are grouped and interleaved on a cycle-by-cycle basis among several massively parallel computing cores. One path for the design of future supercomputers relies on an ability to model the performance of these massively parallel cores at scale. The SST framework has been proven to scale up to run simulations containing tens of thousands of nodes. A previous report described the initial integration of the open-source, execution-driven GPU simulator, GPGPU-Sim, into the SST framework. This report discusses the results of the integration and how to use the new GPU component in SST. It also provides examples of what it can be used to analyze and a correlation study showing how closely the execution matches that of a Nvidia V100 GPU when running kernels and mini-apps.

97 MATHEMATICS AND COMPUTING↗

W-8 Production Liaison brochure [Slides]

W-8 is part of the Weapon Systems (W) Engineering Division. W Division provides the system engineering and program management necessary to sustain the safety, reliability, and security of Los Alamos National Laboratory’s assets in the active United States nuclear stockpile: the B61, W76, W78, and W88.

42 ENGINEERING↗

An Introduction to Los Alamos National Laboratory [Slides]

The Weapon Systems Engineering Division (W) provides the system engineering and program management necessary to sustain the safety, reliability, and security of the Los Alamos National Laboratory’s assets in the active United States nuclear stockpile - the B61, W76, W78 and W88. The Division generates key certification data for Annual Assessment supporting the Laboratory Director's letter to the President on the health of those warheads. This role demands ongoing surveillance of the active stockpile and evaluation of the potential impact of any issues through design, engineering, fabrication, testing using state-of-the-art computational simulation tools and engineering test facilities. The Division works in close liaison with the several production facilities across the nuclear security complex as well as with the customers in the US Navy and Air Force.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Large-Scale Additive Manufacturing of Silicon Carbide with Process Monitoring

This report summarizes new capabilities in additive manufacturing (AM) of large-scale silicon carbide (SiC) components under the Advanced Materials and Manufacturing Technologies (AMMT) program. SiC is a promising material that is being considered for many advanced reactor designs due to its high temperature strength, radiation tolerance, minimal neutron absorption, and oxidation resistance [1-8]. One of the primary limitations to using SiC as an in-core structural material is the inability to fabricate large SiC components with complex geometries. While under the former Transformational Challenge Reactor (TCR) program, ceramic AM systems at the Oak Ridge National Laboratory (ORNL) were limited in the quantity and overall size achievable for producing ceramic AM components. To address this, ORNL has improved its infrastructure for binder jet and chemical vapor infiltration (CVI) processes with cutting-edge equipment coming online in a newly renovated laboratory space capable of producing larger components and higher throughput without compromise on part size. This report details the laboratory renovation progress, focusing specifically on the DesktopMetal (formerly ExOne) X25Pro binder jet, a large scale CVI furnace, and the added functionality of a software tool called Peregrine for quality assurance and control purposes.

36 MATERIALS SCIENCE↗

Translator Plan: A Coordinated Vision for Fiscal Years 2023-2025

Translators serve a unique role in the U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) user facility, offering scientific input through various leadership and service roles. The Translators direct the creation of value-added products (VAPs) and analysis tools that make ARM measurements more accessible to the scientific community. Translators also serve as liaisons between users and the ARM infrastructure, collecting information about priorities and communicating ARM data and services. A key group focus is supporting the DOE Atmospheric System Research (ASR) program scientists and ASR’s efforts towards a process-level understanding of cloud-aerosol interactions, and in reducing uncertainty in global climate model projections. The ARM Translator Group (Table 1) consists of the five Translators, a representative of software development, and one from the Data Quality Office (DQO). Additionally, the ARM Engineering and Process Manager participates in this group and provides input and direction from ARM and its programmatic priorities.

54 ENVIRONMENTAL SCIENCES↗

Bio-Based Phase Change Materials (PCMs) for Thermal Energy Storage (Final Scientific/Technical Report)

The goal of this project is to develop a novel bio-based phase change material (PCM) derived from squid ring teeth (SRT) proteins, and design a prototype heat exchanger based on these bio-based PCMs for energy storage and dynamic heat exchange for building thermal energy storage systems. The PCMs, derived from SRT proteins, will demonstrate room temperature energy storage capacities and switchable thermal conductivities that redefine the current state-of-the-art (SOA) for building thermal energy storage. Further, in a single material and with a single manufacturing processes, our proposed thermal battery will be developed with “on demand” thermal conductivity for rapid charging/discharging but superior insulation during energy storage periods. More specifically, our bio-based PCMs have demonstrated: 1) the potential for increased energy storage capacity (i.e., greater than paraffines at room temperature); 2) tunability in thermal conductivity with the largest thermal conductivity switching ratios for an intrinsic material reported to date, and 3) a 100% recyclable and biodegradable PCM with low volatility and toxicity and scalability in its manufacture for both residential and commercial applications. The already established ability for roll-to-roll processing of these non-toxic, non-flammable SRT composites along with their carbon-neutral manufacturing processes that has been pioneered by our team make this solution a disruptive and impactful technology to redefine the current SOA of energy storage technologies. The outcomes of this effort have been: 1) the identification of new bio-based PCM that establishes a new SOA for thermal conductivity and energy storage density at room temperature and 2) the development of a new experimental technique to measure the energy storage density via latent heat measurements during melting of thin films. This new technique can be applied to thin films (as thin as < 1 micrometer), and represents a novel approach for thin film energy storage density measurements. Dynamic thermal energy storage is the missing technology that will enable a grid- interactive efficient building (GEB). For a “smart” building capable of connecting with the power grid, the media must be inexpensive and possess thermal switching capabilities to control the time-dependent heat flow into (and out of) the PCM on demand. Unique to the material system in this program, programmable SRT-based PCM show improvements as compared to traditionally used PCMs, and thus its technical performance will represent a leap forward for the future GEB concept.

25 ENERGY STORAGE↗

Enterprise Risks for Scientific Software in the Post Exascale Era

The Department of Energy’s Office of Science’s Advanced Scientific Computing Research (ASCR) Office hosts three high performance computing Facilities and one high performance networking Facility. ASCR’s Facilities Division and these four Facilities established a joint working group to address the most severe threats to the software capabilities that can prevent the Facilities from supporting a diverse array of mission critical scientific research carried out by thousands of researchers from national labs, academia, and industry. This report outlines the risk categories, threat matrix calculations, and number of risks in each of the categories along with the threat levels. Two categories—programming environment/tools and system software—account for 13 out of the 20 risks encountered in the risk register. A significant risk to ASCR’s software ecosystem also arises from the possible loss of personnel and expertise past the end of the exascale computing project. The working group recommends that the software enterprise risks are reevaluated regularly, and are considered in future decision making regarding system acquisition, knowledge sharing, partnership development, and strategic planning

97 MATHEMATICS AND COMPUTING↗