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At least 37 records · Page 2

Advanced Visualization of Silent Error Propagation in HPC Applications

Last year, we refactored the major components of the SpotSDC visualization platform and added a visualization component for fault tolerance boundary. Also, we designed a new analysis framework to understand an application resiliency with a significantly less amount of samples compared to previous approaches. We evaluated the visualization platform and analysis framework for multiple critical HPC computation kernels and collected evidence for the effectiveness of the method developed. We published the findings of our research in the IEEE Transactions on Visualization and Computer Graphics (TVCG), the top journal in visualization. Moreover, we submitted a new paper, "Understanding a Program's Resiliency Through Error Propagation," to the PPOPP 2021 conference.

97 MATHEMATICS AND COMPUTING↗

In-situ Nondestructive Evaluation of In-flight Particle Dynamics and Intrinsic Properties for Directed Energy Deposition

The objective of this exploratory project is to determine the feasibility of using laser diffraction, structured light 3D scanning, and x-ray diffraction for in-situ assessment and inspection of metal directed energy deposition (DED) that is applied to repair components such as engine parts in remanufacturing. During this project, we have successfully published or submitted at least one journal article for each subtask that we identified. One of our conference paper and presentation has won “best paper award” from Manufacturing & Design Division in the Institute of Industrial and Systems Engineers (IISE) Annual Conference 2021. Through this seed grant, we successfully validated the concepts and proved the three in-situ monitoring techniques work well to predict some defects generation during direct energy deposition. We submitted follow-up proposals to continue work on this topic.

36 MATERIALS SCIENCE↗

Extension and Validation of NEMA-Style Dual-Ring Controller in SUMO

Until recently, SUMO users could not model the behavior of a ring-and-barrier traffic signal via existing signal types, which left North American SUMO users without the direct ability to capture traffic dynamics of their local networks. This work presents the methods, implementation overview, and validation of a 'dual-ring' NEMA style traffic controller which has recently been added to the main SUMO code base. A brief explanation of the 'dual-ring' implementation is also provided as context for those new to this type of traffic controller. The foundation for this work was presented at the SUMO User Conference 2021 by researchers at the US Department of Energy's National Renewable Energy Laboratory, but was not integrated into SUMO code base at the time. Following the initial inclusion of the controller to SUMO, the authors began validation of the SUMO controller against an Econolite software-in-the-loop (SIL) traffic signal controller configured with actual setup parameters from controllers in a real-world three-intersection corridor in Tuscaloosa, Alabama, USA. This paper documents the process of adding new features to the controller code as well as validating their implementation through simulation-based and automated grey-box testing is presented in this paper. Key features such as fully-actuated operation, various timing offset plans, proper next-phase fit algorithms and more, have been added and validated against this SIL system. Though not an exhaustive demonstration of features, this work is intended make more users aware of this extension of SUMO capabilities.

MATHEMATICS AND COMPUTING↗

Orbital Debris Quarterly News, March 2022

Inside - ORDEM 3.2Release - DAS 3.2 Release - International Space Station Maneuvers Twice to Avoid Fragmentation Debris - Two Minor Breakup Events in Fourth Quarter of 2021 - Conference and Workshop Reports8UpcomingMeetings - Space Missions and Satellite Box Score

Heather Cowardin↗

Research Report: Progress on Building a File Observatory for Secure Parser Development

Parsing untrusted data is notoriously challenging.Failure to handle maliciously crafted data correctly can (anddoes) lead to a wide range of vulnerabilities. The Languagetheoretic security (LangSec) philosophy seeks to obviate the needfor developers to apply ad hoc solutions by, instead, offeringformally correct and verifiable input handling throughout thesoftware development lifecycle. One of the key components indeveloping secure parsers is a broad coverage corpus that enablesdevelopers to understand the problem space for a given formatand to use, potentially, as seeds for fuzzing and other automatedtesting. In this paper, we offer an update on work reportedat the LangSec 2021 conference on the development of a fileobservatory to gather and enable analysis on a diverse collectionof files at scale. The initial focus of the observatory is on PortableDocument Format (PDF) files and file formats typically embeddedin PDFs. In this paper, we report on refactoring the ingestprocess, applying new analytic methods, and improving the User Interface.

Stonebraker, Ryan↗

2021 Smoky Mountains Conference Data Challenge Synthetic-to-Real Domain Adaptation for Autonomous Driving Dataset

The dataset is comprised of both real and synthetic images from a vehicle's forward-facing camera. Each camera image is accompanied by a corresponding pixel-level semantic segmentation image (all files are .png files). In total, the dataset contains 5600 images in the training/validation set and 1400 images in the testing set. The training dataset contains mostly synthetic RGB images collected with a wide range of weather and lighting conditions using the CARLA simulator [1]. In addition, the training data also includes a small pre-selected subset of data from the Cityscapes training dataset – which is comprised of RGB-segmentation image pairs from driving scenarios in various European cities [2]. The testing data is split into three sets. The first set contains synthetic CARLA images with weather/lighting conditions that were not present in the training set. The second set is a subset of the Cityscapes testing dataset. Finally, the third set is an unknown testing set which will not be revealed to the participants until after the submission deadline. [1] Dosovitskiy, A., Ros, G., Codevilla, F., Lopez, A., and Koltun, V. (2017, October). CARLA: An open urban driving simulator. In Conference on robot learning (pp. 1-16). PMLR. [2] Cordts, M., Omran, M., Ramos, S., Rehfeld, T., Enzweiler, M., Benenson, R., ... and Schiele, B. (2016). The cityscapes dataset for semantic urban scene understanding. In Proceedings of the IEEE conference on computer vision and pattern recognition (pp. 3213-3223).

99 GENERAL AND MISCELLANEOUS↗

Perspectives in Scanning Probe Microscopy from the 2021 Joint International Scanning Probe Microscopy and Scanning Probe Microscopy on Soft and Polymeric Materials Conference

In March of 2020 we were well on our way to organizing and hosting one of the premier scanning probe microscopy (SPM) conferences in Breckenridge, Colorado, USA. For the first time, the meeting would synergistically combine International Scanning Probe Microscopy (ISPM) and Scanning Probe Microscopy on Soft and Polymeric Materials (SPMonSPM), to increase the breadth of audience expertise and experience. We coined the joint conference iSPM 3 – a moniker we hope will persist in future events. The plan for 2020 iSPM 3 screeched to a halt in mid-March, amidst the COVID-19 pandemic. Luckily, we were able to regroup and reimagine the conference for 2021 as a virtual experience. The conference took place June 28th to July 2nd with a mix of live and pre-recorded content. Spread throughout the week were 4 live panel discussions, 3 plenary talks, 23 invited talks, 75 contributed talks, 15 posters and 3 social events. The technical program represented much of the latest and most impactful research in the field. The panel discussions sought to step back from specific research findings and assess the state of SPM as it pertains to some of the most pressing opportunities and influential successes. The lively discussions painted a vibrant future for SPM in both breadth and detail, and we hope that similar discussion can be a mainstay of future SPM conferences. In this work, we attempt to distill some of that discussion to motivate researchers across the field of SPM in the coming years.

47 OTHER INSTRUMENTATION↗

28. Dynamics of Molecular Collisions Conference

The DMC meeting, since 1965, has a great history of providing a unique platform and focal point for the gathering of experimentalists and theoreticians in the field of chemical dynamics. At this biannual conference which spans five days, the latest developments in bimolecular reactions, unimolecular reactions, reactions in clusters and solutions, reactions at interfaces, reactions in combustion, atmospheres, and interstellar media, as well as cold chemistry, new spectroscopic techniques and non-adiabatic reactions will be discussed by experts in these fields. The 2021 meeting was postponed due to Covid but is back in 2023 including the traditional awarding of two Herschbach Medals, honoring important contributions to the fields of theoretical and experimental dynamics respectively. The 2023 meeting will be organized by Richard Dawes (Chair) and Amy Mullin (Vice Chair). The DMC format encourages participation of young scientists through invited and contributed talks as well as posters. This proposal seeks support for students, post-docs and invited scientists to attend the meeting.

2021 conference↗

The path to 1.5 °C requires ratcheting of climate pledges

Using model simulations of high-ambition emissions pathways, we show that ratcheting—or increasing—climate ambition through 2030 will be crucial to limiting global peak temperature changes this century. Although updated pledges offered in advance of the Glasgow climate conference in 2021 meaningfully strengthened global ambition in 2030 compared to the 2015 Paris pledges, here, our study underscores the importance of countries ratcheting their 2030 pledges further to reduce the magnitude of temperature overshoot and consequently reduce the risks of irreversible and adverse consequences to natural and human systems.

54 ENVIRONMENTAL SCIENCES↗

QA/QC of the East River, Colorado, discharge and geochemical time series datasets (Almont, BCC, and Pump House) to be used for modeling of hydrogeochemical balance

The following datasets were QA/QC-ed (Quality Assurance/Quality Control): 1. Brush Creek Confluence (BCC) discharge data (from Helen Malenda, USGS, Colorado School of Mines), which were calculated using the pressure transducer data and rating curves. The original 15 min time series data were presented as mean daily discharge. 2. Almont discharge data from United States Geological Survey (USGS). The original data were in 15 min time intervals, and were averaged to mean daily discharge time series. 3. Pump House discharge data as mean daily discharge (downloaded from the SFA portal). 4. BCC and Pump House chemistry data from SFA data portal and/or original spreadsheets provided by Roelof Versteeg. The following challenging QA/QC problems of the datasets were resolved: Missing data with the duration of gaps up to >1 month; Duplicated dates; Anomalies and outliers of discharge and concentrations; Time stamps of measurements of the discharge and concentrations are not aligned (hydrogeochemical balance calculations require the timestamps to be aligned). All QA/QC-ed datasets are given as csv files. The csv files were prepared using the xts files with multiple worksheets, which are also included in the data packages. Figures of the QA/QC-ed datasets are given in the jpeg and pdf formats. The QA/QC-ed datasets have been used to quantify discharge and chemical concentrations in river water in order to understand riverine exports of water and dissolved constituents in the East River watershed. These datasets served as a basis in the presentation given by P. Fox et al. at the 2021 Goldschmidt Conference.

54 ENVIRONMENTAL SCIENCES↗

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗

Flow Characterization of the NASA Langley Unitary Plan Wind Tunnel, Test Section 2: Computational Results

This is an abstract for an invited paper at the AIAA Aviation Conference, June 2021. The work described here is part of an effort of coordinated experiments in the Unitary Plan Wind Tunnel (UPWT) facility at the NASA Langley Research Center (LaRC) and matching CFD simulations. The primary goal of the work is to assess the productivity and true predictive accuracy of CFD, absent any guidance from experiment, in the high supersonic speed range as compared to experiments performed at the NASA LaRC’s UPWT facility. This report concerns CFD simulation of the primary flow-path in the empty wind tunnel, including the settling chamber, nozzle, test section, and some of the tunnel downstream of the test section. The Mach number in the test section ranges from M~2.4 to M~4.6, and the required area ratio variation is achieved by translation of a nozzle block which constricts the area of a loosely S-shaped throat. Flow past protuberances in the settling chamber and into this S-bend throat are predicted by CFD to generate streamwise vorticity that may, or may not, persist through the throat and into the test section as coherent vortices. Some flow conditions are notably unsteady at frequencies well below those of turbulence, due to unsteady separated flow ahead of the nozzle block. The bulk flow moves at velocities ranging from 'walking speed' in the settling chamber to M~4.6 in the test section. Heat transfer to the settling chamber walls and buoyancy are significant at high Mach number. Subtle variations in surface curvature in the nozzle generate Mach waves that propagate into the test section. CFD of the empty tunnel serves two purposes. Firstly, the full-tunnel simulations are used to provide upstream boundary conditions for CFD of vehicle aerodynamics which are generally performed in a domain confined to the wind tunnel test section; these companion studies are addressed in other papers. Secondly, it is a challenging test for CFD to resolve all of the empty tunnel flow phenomena relevant to flow in the test section. It requires a more complete definition of geometry than was originally anticipated. In addition, it requires good spatial and temporal accuracy, and turbulence modeling that performs well on specific phenomena such as corner flows. The boundary conditions and solution algorithms must perform well from incompressible to almost hypersonic speeds. The final state of the pre-test CFD was a product of an iterative self-improvement process. The initial simulations of the empty tunnel were deficient in many respects, but hints to those deficiencies were recognized in the solutions, and remedies were implemented. Possible further improvements will be studied in the post-test phase when comparisons with experimental data are possible. The CFD was performed by five separate collaborative teams using four different flow solvers: FUN3D, Overflow, Star-CCM+ and USM3D. The level of effort of these teams varied significantly, but each made important contributions to the goals of the work. A concerted effort to use uncertainty quantification methods (UQ) in CFD is also a goal of this work. To this end, variations in CFD results due to grid refinement, turbulence modeling, and boundary conditions have been characterized. Code-to-code variation is another means of assessing CFD uncertainty. All CFD solvers predict similarity among the primary flow features; these include the variation of Mach number due to changes in Reynolds number, and the bulk flow angularity due to tunnel-wall curvature. All CFD solvers also predict similar trends in secondary flows, such as the downwash in the side-wall boundary layers. Three of the high-spatial resolution simulations give similar predictions of a complex secondary flow phenomena, streamwise vortices generated in the S-bend throat that persist into the side-wall boundary layers of the test section. Two of the highest-resolution simulations, run with the same turbulence model in different CFD solvers, gave encouragingly similar predictions of a complex tertiary flow phenomenon, small transient "sprites" of upwash flows, resulting from vortices that presumably originate in the separated flow near the leading edge of the nozzle block. While the CFD was done in a "blind pre-test" mode, requests from the experimental team for CFD results pertaining to unsteadiness and total temperature variations in the test section resulted in CFD runs that included a cooled wall in settling chamber. This then led to a change in the standard practice for running the Overflow results, which would not have occurred without this "release" of this experimental information. CFD was also used to guide some measurements. The paper will focus on establishing the consensus among CFD results and understanding differences among those results. Initial findings from the efforts to characterize CFD uncertainty have been done and will be included in the paper.

Robert Edward Childs↗