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The VTK-m Users' Guide (V.1.9)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created VTK-m: the visualization toolkit for multi-/many-core architectures. VTK-m supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. VTK-m also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although VTK-m provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction. VTK-m simplifies the development of parallel scientific visualization algorithms by providing a framework of supporting functionality that allows developers to focus on visualization operations. Consider the listings in Figure 1.1 that compares the size of the implementation for the Marching Cubes algorithm in VTK-m with the equivalent reference implementation in the CUDA software development kit. Because VTK-m internally manages the parallel distribution of work and data, the VTK-m implementation is shorter and easier to maintain. Additionally, VTK-m provides data abstractions not provided by other libraries that make code written in VTK-m more versatile.

97 MATHEMATICS AND COMPUTING↗

The VTK-m Users' Guide (V.2.0)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created VTK-m: the visualization toolkit for multi-/many-core architectures. VTK-m supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. VTK-m also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although VTK-m provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction. VTK-m simplifies the development of parallel scientific visualization algorithms by providing a framework of supporting functionality that allows developers to focus on visualization operations. Consider the listings in Figure 1.1 that compares the size of the implementation for the Marching Cubes algorithm in VTK-m with the equivalent reference implementation in the CUDA software development kit. Because VTK-m internally manages the parallel distribution of work and data, the VTK-m implementation is shorter and easier to maintain. Additionally, VTK-m provides data abstractions not provided by other libraries that make code written in VTK-m more versatile.

97 MATHEMATICS AND COMPUTING↗

Science & Technology Review: The Road to Exascale Computing

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world. The Department of Energy’s Exascale Computing Project (ECP) and Lawrence Livermore’s RADIUSS (Rapid Application Development via an Institutional Universal Software Stack) initiative benefit from strategically developed software tools. The front cover shows a simulation of advection under twisting rotation that uses high-order finite elements from Livermore’s Modular Finite Element Methods (MFEM) software library and GLVis visualization tool. On the back cover, the logo (also created with GLVis) for the MFEM project illustrates the curved mesh and sub-element resolution used in high-order simulations. MFEM and GLVis are key components of the ECP’s co-design Center for Efficient Exascale Discretizations (CEED) and RADIUSS. MFEM is also part of ECP’s Extreme-Scale Scientific Software Development Kit (xSDK).

97 MATHEMATICS AND COMPUTING↗

KBase partners with community developers from several Department of Energy Science Focus Areas to increase functionality of tools and analysis

Several SFAs were selected for training on the KBase Software Development Kit (SDK) to integrate tools and data into the KBase platform. Overall, the collaborative effort was viewed as highly successful. Every SFA project was able to achieve their proposed targets for training and functionality, while also gaining an appreciation for the role KBase plays/could play in their future science plans. Both the SFA and KBase teams felt that continued collaboration would be beneficial, especially if the programs were able to jointly prioritize scope and readiness of future projects. This poster will outline the scope of functionality added by SFA community developers, and highlight points of intersection across these efforts.

59 BASIC BIOLOGICAL SCIENCES↗

Genome Extraction from Shotgun Metagenome Sequence Data

Uncultivated Bacteria and Archaea comprise the vast majority of species on Earth, but obtaining their genomes directly from the environment, using shotgun sequencing, has only recently become possible. To realize the hope of capturing Earth’s microbial genetic complement, technologies that accelerate recovery of high-quality genomes are necessary. We present a series of analysis steps and data products for the extraction of high quality metagenome-assembled genomes (MAGs) from microbiomes using the U.S. Department of Energy Systems Biology Knowledgebase (KBase) platform (http://www.kbase.us/). In KBase, the process is end-to-end, allowing a user to go from the initial sequencing reads all the way through to MAG genomes, which can then be analyzed with other KBase capabilities such as phylogenetic placement, functional assignment, metabolic modeling, pangenome functional profiling, RNA-Seq, and others. While portions of such capabilities are individually available from other resources, the combination of the intuitive usability, data interoperability, and integration of tools in a freely available compute resource makes KBase a uniquely powerful platform for obtaining MAGs from microbiomes. While this workflow offers tools for each of the key steps in the genome extraction process, it also provides a scaffold that can be easily extended, with additional MAG recovery and analysis tools, via the KBase SDK (Software Development Kit).

Chivian, Dylan↗

Moab Desert Crust - Sample 4E

Uncultivated Bacteria and Archaea comprise the vast majority of species on Earth, but obtaining their genomes directly from the environment, using shotgun sequencing, has only recently become possible. To realize the hope of capturing Earth’s microbial genetic complement, technologies that accelerate recovery of high-quality genomes are necessary. We present a series of analysis steps and data products for the extraction of high quality metagenome-assembled genomes (MAGs) from microbiomes using the U.S. Department of Energy Systems Biology Knowledgebase (KBase) platform (http://www.kbase.us/). In KBase, the process is end-to-end, allowing a user to go from the initial sequencing reads all the way through to MAG genomes, which can then be analyzed with other KBase capabilities such as phylogenetic placement, functional assignment, metabolic modeling, pangenome functional profiling, RNA-Seq, and others. While portions of such capabilities are individually available from other resources, the combination of the intuitive usability, data interoperability, and integration of tools in a freely available compute resource makes KBase a uniquely powerful platform for obtaining MAGs from microbiomes. While this workflow offers tools for each of the key steps in the genome extraction process, it also provides a scaffold that can be easily extended, with additional MAG recovery and analysis tools, via the KBase SDK (Software Development Kit).

Chivian, Dylan↗

Practical Pocket PC Application w/Biometric Security

I work in the Flight Software Engineering Branch, where we provide design and development of embedded real-time software applications for flight and supporting ground systems to support the NASA Aeronautics and Space Programs. In addition, this branch evaluates, develops and implements new technologies for embedded real-time systems, and maintains a laboratory for applications of embedded technology. The majority of microchips that are used in modern society have been programmed using embedded technology. These small chips can be found in microwaves, calculators, home security systems, cell phones and more. My assignment this summer entails working with an iPAQ HP 5500 Pocket PC. This top-of-the-line hand-held device is one of the first mobile PC's to introduce biometric security capabilities. Biometric security, in this case a fingerprint authentication system, is on the edge of technology as far as securing information. The benefits of fingerprint authentication are enormous. The most significant of them are that it is extremely difficult to reproduce someone else's fingerprint, and it is equally difficult to lose or forget your own fingerprint as opposed to a password or pin number. One of my goals for this summer is to integrate this technology with another Pocket PC application. The second task for the summer is to develop a simple application that provides an Astronaut EVA (Extravehicular Activity) Log Book capability. The Astronaut EVA Log Book is what an astronaut would use to report the status of field missions, crew physical health, successes, future plans, etc. My goal is to develop a user interface into which these data fields can be entered and stored. The applications that I am developing are created using eMbedded Visual C++ 4.0 with the Pocket PC 2003 Software Development Kit provided by Microsoft.

Logan, Julian↗

NASA WorldWind: Open Source Visualization Technology for Earth Observation

NASA WorldWind: Open Source Visualization Technology for Earth Observation WorldWind, open source virtual globe technology for Java, iOS, Android and Web, is provided by NASA and is architected as API-centric modular componentry. This enable it to be continually optimized and feature-enriched in ways that allow applications based on this SDK (Software Development Kit) to benefit Earth Observation, especially Open Science, with minimal or no adjustment for the decade ahead. The next-generation National Airspace System (NAS) aviation management system for the U.S. Federal Aviation Administration, FAA, uses WorldWind, as do applications currently being developed by the European Space Agency, along with several other US and European government agencies and industry partners. This presentation will demonstrate several NASA open source use cases for WorldWind technology that include advances being made to optimize access to NetCDF and HDF data via WebWorldWind.NASA WorldWind: Multidimensional Geospatial Web Platform The ability to see spatial data in its native context is essential for that data to be appreciated whether by the scientific community, policy and decision-makers or the general public. Recently, the accessibility of spatial data has dramatically improved. Without the need to install an application, spatial data can now be experienced via any web browser, mobile devices included. For developers, by simply updating the app on your server, the latest version of your application is now immediately available to your entire usercommunity. Unlike other virtual globes such as Google Earth, NASA World Wind offers something very special, full control to customize the interface with any features or functionalities you might need. You decide how the data is accessed and experienced. This allows you to provide maximum value of the information to your user community. The web version of NASA WorldWind (WebWorldWind) has made it possible for a whole new suite of applications for managing and sharing spatial data. Apps built with this web version are ideal for immediate social media type activity and also facilitate delivery of sophisticated data exchange scenarios such as weather and climate research, disaster response, personal navigation, and industrial-strength tracking for transportation, supply chain, aviation and satellites. WebWorldWind is an application component, not an app in itself. It is written in JavaScript and provides the real world geographic context for spatial data and information visualization, using a rich set of shapes and graphic primitives. WebWorldWind also provides platform independence, while accommodating any number of data types. Web WorldWind runs on any platform via a browser, i.e., Internet Explorer, Firefox, Chrome and Safari. Features include, 3D virtual globe, 2D map with multiple projection choices (Mercator, Polar, UPS, Equirectangular), imagery and elevation import, extensible, data retrieval (via REST, WMS, WCS, WFS, Bing, User-Defined), decluttering, measurement, accurate line-ofsight, subsurface visualization, and more.

Open Source Mapping↗

Characterization Study of TestBed Infrastructure Performance in a Distributed Simulation Environment: Baseline Analysis

Characterization of the performance of Air Traffic Management Exploration (ATM-X) TestBed integration environment has been investigated and documented for one system configuration for progressively increasing traffic. Several statistical parameters were used to assess the performance of the TestBed distributed system such as mean, standard deviation, skewness, and kurtosis of latency, and update rate for aircraft state messages that are transmitted through the simulated system under investigation. It is necessary to assess the performance characteristics of distributed systems in terms of the indicated statistical parameters mentioned above. It is critical to verify the system performance with respect to a researcher’s required system performance. Computer host specifications are documented in terms of Central Processing Unit (CPU) clock speed and core count. Transmission Control Protocol/ Internet Protocol (TCP/IP) message protocol was used for data transmission. The system network topology also contributes to the latency and update rate variations from the one imposed by the data source. The motivation for selecting the TestBed infrastructure as the focus of this study can be attributed to the number of services and capabilities it provides that help simplify the process of preparing and conducting a simulation. These capabilities include an easy to use GUI for simulation configuration, access to TestBed library by the end-user of other simulation software components, a modular adapter paradigm that allows simple connectivity of external software to TestBed, connectivity with other simulation laboratories, and a Software Development Kit (SDK) for quicker development. Two types of traffic generators, Air Traffic Generator (ATG) and Multi Aircraft Control System (MACS) were used to generate messages that were injected into the TestBed distributed environment. Eight different air traffic scenarios with progressively increasing loads were generated for each air traffic simulator. The corresponding air traffic loads between the two simulators had an identical number of aircraft per scenario, but different flight plans. It was observed that the performance of MACS degraded for air traffic scenarios containing more than 200 aircraft (37.5 KB/s nominal throughput). However, ATG performed adequately under all tested air traffic loads up to 1200 aircraft (225. KB/s nominal throughput). The tests show that MACS exhibits better latency performance with smaller aircraft loads when compared to ATG. The tests also show that the TestBed infrastructure successfully transmits 1200 aircraft without significant degradation of its performance. From the latency trends for both MACS and ATG, it is clear that as aircraft load increases, the latency in the system increases as well as its standard deviation. Likewise, the trends for the update data rate for both MACS and ATG show that as the aircraft load increases, so does the standard deviation and mean of the update rates which can be attributed to the performance of MACS and ATG applications. The analysis of the results of this study have proven that the overall system performance is dependent on the individual performance of each system component that is connected to TestBed, which subsequently propagates into the system. All TestBed characterization tests were conducted in SimLabs at NASA Ames Research Center in November 2019. This study addresses the need for a baseline TestBed characterization, and the results will serve as a reference for more complex simulation systems.

Air Traffic Management simulations↗

Resilient, Rural, and Revolutionary: Salisbury Square's Direct-Current Affordable Microgrid Community: Preprint

The technology to interconnect buildings with a dedicated direct-current (DC) power distribution network is in place today; what is missing is a turnkey approach to designing a DC microgrid - and the business models allowing such systems to be deployed, owned, and operated at scale. To close this gap, the Salisbury Square Development Team, comprising clean-energy experts, has engineered a resilient community DC microgrid for an affordable housing community in Randolph, Vermont. Ten single-family, occupant-owned residences and 12 multifamily rental units will share locally generated and stored solar energy via a DC power distribution bus capable of operating during extended grid outages. With a DC power distribution network in place, each home will be equipped with high-efficiency DC lighting and appliances, operating alongside alternating current (AC) appliances, even during an islanded mode of operation. To obtain a comprehensive understanding of what is possible and achievable, the Team collaborated with the local utility, regulatory agencies, a national laboratory, energy-as-service providers, and vendors. The collaborators evaluated microgrid typologies, business models, and energy modeling, and analyzed electrification and resilience. Further, the Team applied the URBANoptTM (Urban Renewable Building and Neighborhood optimization, NREL 2022) software development kit (SDK) to Salisbury Square's single-family and multifamily buildings to validate workflows and identify needs for advanced capability. This paper addresses the barriers to entry, scalability, and impact on residents and system ownership. It also examines the analysis that informed the design and engineering of the DC microgrid and the opportunities to streamline the process.

DER↗

Integration of the Kromek D3S Detector and Spot Robot For Secondary Inspections

Inspecting vehicles and containers for the presence of nuclear material is a challenging task for border control and security. When performed manually by inspectors, this task also has an associated risk of exposing the inspectors to unknown radiation. With the advent of agile, easy-to-program, quadruped robots like the Boston Dynamics Spot, automation of secondary inspection can improve the efficiency of the inspection process and alleviates the radiation risks to inspectors. In this project, Brookhaven National Laboratory and the University of Massachussetts at Lowell explored how to automate a simple secondary inspection mission. The Spot robot comes with its own software development kit (SDK) that allows clients/users to write custom code in the Python programming language to control the robot. Spot also has a payload computer called Spot-CORE, which runs the Ubuntu Linux operating system and allows users to integrate external sensors, such as a radiation detector, with Spot. In this study, the Kromek D3S detector has been integrated with Spot via the Spot-CORE, allowing Spot to capture gamma spectra and neutron counts for a specified acquisition period. Two custom routines, search and confirmation, have been developed and executed in this specified order. The search routine directs Spot to go around the nearest obstacle, e.g., vehicle and container, in a preset distance and step to collect gamma and neutron gross counts with the D3S detector. The radiation data and the robot location corresponding to each step are stored and fed to the confirmation routine at the end of the search. The confirmation routine then navigates Spot to the locations of the highest gamma or neutron counts to perform a long, e.g., one minute, measurement, and gives the operators the signature gamma spectra and neutron counts at the hotspots. This paper presents a detailed description of this automated system along with results of the preliminary tests in identifying the location and signature of a 137Cs radiation source in a vehicle.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Space Physics Data Facility Web Services

The Space Physics Data Facility (SPDF) Web services provides a distributed programming interface to a portion of the SPDF software. (A general description of Web services is available at http://www.w3.org/ and in many current software-engineering texts and articles focused on distributed programming.) The SPDF Web services distributed programming interface enables additional collaboration and integration of the SPDF software system with other software systems, in furtherance of the SPDF mission to lead collaborative efforts in the collection and utilization of space physics data and mathematical models. This programming interface conforms to all applicable Web services specifications of the World Wide Web Consortium. The interface is specified by a Web Services Description Language (WSDL) file. The SPDF Web services software consists of the following components: 1) A server program for implementation of the Web services; and 2) A software developer s kit that consists of a WSDL file, a less formal description of the interface, a Java class library (which further eases development of Java-based client software), and Java source code for an example client program that illustrates the use of the interface.

Candey, Robert M.↗

A strip chart recorder pattern recognition tool kit for Shuttle operations

During Space Shuttle operations, Mission Control personnel monitor numerous mission-critical systems such as electrical power; guidance, navigation, and control; and propulsion by means of paper strip chart recorders. For example, electrical power controllers monitor strip chart recorder pen traces to identify onboard electrical equipment activations and deactivations. Recent developments in pattern recognition technologies coupled with new capabilities that distribute real-time Shuttle telemetry data to engineering workstations make it possible to develop computer applications that perform some of the low-level monitoring now performed by controllers. The number of opportunities for such applications suggests a need to build a pattern recognition tool kit to reduce software development effort through software reuse. We are building pattern recognition applications while keeping such a tool kit in mind. We demonstrated the initial prototype application, which identifies electrical equipment activations, during three recent Shuttle flights. This prototype was developed to test the viability of the basic system architecture, to evaluate the performance of several pattern recognition techniques including those based on cross-correlation, neural networks, and statistical methods, to understand the interplay between an advanced automation application and human controllers to enhance utility, and to identify capabilities needed in a more general-purpose tool kit.

Hammen, David G.↗

New developments in space radiation research at NASA: Annotating data using a novel radiation biology ontology

Like many interdisciplinary sciences, data producers and consumers in the field of radiation biology often use a wide variety of terminology to describe their experiments and data. Furthermore, space systems and technologies are rapidly evolving, and a shared understanding and common terminology for these is also lacking. The efficiency of research organizations can be enhanced by standardizing metadata through the use of knowledge resources like ontologies. Employing a sophisticated model such as a formal ontology to standardize metadata enables automated data acquisition processes and supports more complete, accurate meta-analysis through more efficient and complete data discovery and retrieval, particularly when using multiple data sources. Thus, we developed the Radiation Biology Ontology (RBO) in order to improved radiation biology metadata uniformity and transparency. We used open-source software (the Ontology Development Kit, Protégé and WebProtégé) and worked within the OBO Foundry framework, which includes a set of ontology development principles and practices for ontology consistency, uniformity, and accountability. The RBO has now been incorporated into two radiation research data repositories, NASA’s GeneLab omics database (https://genelab.nasa.gov), and the European Commission STORE database (https://www.storedb.org/). Continuous build integration tools allowed our international RBO collaboration to be more efficient and focus its efforts on semantic model design. Currently, the RBO contains over 300 annotated classes and individuals specific to the study of radiation on biological systems, as well as imports of many additional classes from other OBO Foundry ontologies that relate to and/or provide context for these RBO entities. We publish the RBO through the OBO Foundry, so that it is available for browsing, download, and querying through NCBI Bioportal web site and application programming interface. The NASA Ames Life Science Data Archive (ALSDA) is also in the process of adopting use of the RBO, taking NASA one step closer to a knowledge-based system for space biology data. It is our hope that the global communities of radiation research Investigators, data curators and data analysts can similarly leverage the RBO and will contribute to its further development.

radiation↗

OSCAR-Mike: Why not ATAK?

The Office of Nuclear Smuggling Detection and Deterrence (NSDD) is evaluating methods to increase the probability that international partners will detect radioactive materials. One proposed method to accomplish this goal is to improve communications within teams operating in challenging environments. The goal of these improvements would be to enable remote monitoring of detection equipment, share data among end users in the field and subject matter experts, and integrate data from radiation detectors with other types of sensors and camera systems. Accomplishing this goal has the potential to improve the capabilities of currently deployed NSDD equipment. During FY 2021, Oak Ridge National Laboratory demonstrated some core and expanded capabilities of the Android Team Awareness Kit (ATAK), a situational awareness application developed by the US Department of Defense, to enable precision targeting, navigation, and data sharing. During FY 2022, Oak Ridge National Laboratory developed software requirements for an NSDD team awareness kit–based system. The requirements were developed by liaising with NSDD management and subject matter experts to determine NSDD’s needs and by reviewing available software and hardware solutions with US Department of Defense team awareness kit program managers and developers and radiation detection equipment vendors.

97 MATHEMATICS AND COMPUTING↗

DeePKS-kit: A package for developing machine learning-based chemically accurate energy and density functional models

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio computational chemistry program that provides simple and customized tools for developing quantum chemistry codes. It supports the DeePHF and DeePKS methods. In addition to explaining the details in the methodology and the software, we also provide an example of developing a chemically accurate model for water clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

James Webb Space Telescope XML Database: From the Beginning to Today

The James Webb Space Telescope (JWST) Project has been defining, developing, and exercising the use of a common eXtensible Markup Language (XML) for the command and telemetry (C&T) database structure. JWST is the first large NASA space mission to use XML for databases. The JWST project started developing the concepts for the C&T database in 2002. The database will need to last at least 20 years since it will be used beginning with flight software development, continuing through Observatory integration and test (I&T) and through operations. Also, a database tool kit has been provided to the 18 various flight software development laboratories located in the United States, Europe, and Canada that allows the local users to create their own databases. Recently the JWST Project has been working with the Jet Propulsion Laboratory (JPL) and Object Management Group (OMG) XML Telemetry and Command Exchange (XTCE) personnel to provide all the information needed by JWST and JPL for exchanging database information using a XML standard structure. The lack of standardization requires custom ingest scripts for each ground system segment, increasing the cost of the total system. Providing a non-proprietary standard of the telemetry and command database definition formation will allow dissimilar systems to communicate without the need for expensive mission specific database tools and testing of the systems after the database translation. The various ground system components that would benefit from a standardized database are the telemetry and command systems, archives, simulators, and trending tools. JWST has exchanged the XML database with the Eclipse, EPOCH, ASIST ground systems, Portable spacecraft simulator (PSS), a front-end system, and Integrated Trending and Plotting System (ITPS) successfully. This paper will discuss how JWST decided to use XML, the barriers to a new concept, experiences utilizing the XML structure, exchanging databases with other users, and issues that have been experienced in creating databases for the C&T system.

Gal-Edd, Jonathan↗

Ontology Development Kit: a toolkit for building, maintaining and standardizing biomedical ontologies

Similar to managing software packages, managing the ontology life cycle involves multiple complex workflows such as preparing releases, continuous quality control checking and dependency management. To manage these processes, a diverse set of tools is required, from command-line utilities to powerful ontology-engineering environmentsr. Particularly in the biomedical domain, which has developed a set of highly diverse yet inter-dependent ontologies, standardizing release practices and metadata and establishing shared quality standards are crucial to enable interoperability. The Ontology Development Kit (ODK) provides a set of standardized, customizable and automatically executable workflows, and packages all required tooling in a single Docker image. In this paper, we provide an overview of how the ODK works, show how it is used in practice and describe how we envision it driving standardization efforts in our community.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗