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At least 433 records · Page 24

Project Description for Student Symposium 2022: Modeling Approach to Critical in the Upcoming CERBERUS Experiment

The Critical Experiment Reflected By copper to BettEr Understand Scattering [CERBERUS] is an integral experiment that will be executed at the end of FY23. The experiment is designed to study the intermediate energy range, in particular elastic and inelastic scattering of neutrons in copper. Approaching criticality safely is of utmost importance, and having a computer mode is a useful tool when determining changes that can safely be made to the experiment. Multiple simulations are needed to analyze the approach to critical, and manually creating MCNP input files is both tedious and error prone. To solve this problem, a python script was created to develop and run these input files.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ground Processing of Data From the Mars Exploration Rovers

A computer program implements the Earth side of the protocol that governs the transfer of data files generated by the Mars Exploration Rovers. It also provides tools for viewing data in these files and integrating data-product files into automated and manual processes. It reconstitutes files from telemetry data packets. Even if only one packet is received, metadata provide enough information to enable this program to identify and use partial data products. This software can generate commands to acknowledge received files and retransmit missed parts of files, or it can feed a manual process to make decisions about retransmission. The software uses an Extensible Markup Language (XML) data dictionary to provide a generic capability for displaying files of basic types, and uses external "plug-in" application programs to provide more sophisticated displays. This program makes data products available with very low latency, and can trigger automated actions when complete or partial products are received. The software is easy to install and use. The only system requirement for installing the software is a Java J2SE 1.4 platform. Several instances of the software can be executed simultaneously on the same machine.

Wright, Jesse↗

Technology for an intelligent, free-flying robot for crew and equipment retrieval in space

Crew rescue and equipment retrieval is a Space Station Freedom requirement. During Freedom's lifetime, there is a high probability that a number of objects will accidently become separated. Members of the crew, replacement units, and key tools are examples. Retrieval of these objects within a short time is essential. Systems engineering studies were conducted to identify system requirements and candidate approaches. One such approach, based on a voice-supervised, intelligent, free-flying robot was selected for further analysis. A ground-based technology demonstration, now in its second phase, was designed to provide an integrated robotic hardware and software testbed supporting design of a space-borne system. The ground system, known as the EVA Retriever, is examining the problem of autonomously planning and executing a target rendezvous, grapple, and return to base while avoiding stationary and moving obstacles. The current prototype is an anthropomorphic manipulator unit with dexterous arms and hands attached to a robot body and latched in a manned maneuvering unit. A precision air-bearing floor is used to simulate space. Sensor data include two vision systems and force/proximity/tactile sensors on the hands and arms. Planning for a shuttle file experiment is underway. A set of scenarios and strawman requirements were defined to support conceptual development. Initial design activities are expected to begin in late 1989 with the flight occurring in 1994. The flight hardware and software will be based on lessons learned from both the ground prototype and computer simulations.

Erickson, J. D.↗

Rapid Diagnostics of Onboard Sequences

Keeping track of sequences onboard a spacecraft is challenging. When reviewing Event Verification Records (EVRs) of sequence executions on the Mars Exploration Rover (MER), operators often found themselves wondering which version of a named sequence the EVR corresponded to. The lack of this information drastically impacts the operators diagnostic capabilities as well as their situational awareness with respect to the commands the spacecraft has executed, since the EVRs do not provide argument values or explanatory comments. Having this information immediately available can be instrumental in diagnosing critical events and can significantly enhance the overall safety of the spacecraft. This software provides auditing capability that can eliminate that uncertainty while diagnosing critical conditions. Furthermore, the Restful interface provides a simple way for sequencing tools to automatically retrieve binary compiled sequence SCMFs (Space Command Message Files) on demand. It also enables developers to change the underlying database, while maintaining the same interface to the existing applications. The logging capabilities are also beneficial to operators when they are trying to recall how they solved a similar problem many days ago: this software enables automatic recovery of SCMF and RML (Robot Markup Language) sequence files directly from the command EVRs, eliminating the need for people to find and validate the corresponding sequences. To address the lack of auditing capability for sequences onboard a spacecraft during earlier missions, extensive logging support was added on the Mars Science Laboratory (MSL) sequencing server. This server is responsible for generating all MSL binary SCMFs from RML input sequences. The sequencing server logs every SCMF it generates into a MySQL database, as well as the high-level RML file and dictionary name inputs used to create the SCMF. The SCMF is then indexed by a hash value that is automatically included in all command EVRs by the onboard flight software. Second, both the binary SCMF result and the RML input file can be retrieved simply by specifying the hash to a Restful web interface. This interface enables command line tools as well as large sophisticated programs to download the SCMF and RMLs on-demand from the database, enabling a vast array of tools to be built on top of it. One such command line tool can retrieve and display RML files, or annotate a list of EVRs by interleaving them with the original sequence commands. This software has been integrated with the MSL sequencing pipeline where it will serve sequences useful in diagnostics, debugging, and situational awareness throughout the mission.

Starbird, Thomas W.↗

Genarris 2.0: A Random Structure Generator for Molecular Crystals

Genarris is an open source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and training machine learning models. Here we present a new version of the code, containing several major improvements. A MPI-based parallelization scheme has been implemented, which facilitates the seamless sequential execution of user-defined workflows. A new method for estimating the unit cell volume based on the single molecule structure has been developed using a machine-learned model trained on experimental structures. A new algorithm has been implemented for generating crystal structures with molecules occupying special Wyckoff positions. A new hierarchical structure check procedure has been developed to detect unphysical close contacts efficiently and accurately. New intermolecular distance settings have been implemented for strong hydrogen bonds. To demonstrate these new features, we study two specific cases: benzene and glycine. Genarris finds the experimental structures of the two polymorphs of benzene and the three polymorphs of glycine. Program summary Program Title: Genarris 2.0 Program Files doi: http://dx.doi.org/10.17632/grx6mz4pjn.1 Licensing provisions: BSD-3 Clause Programming language: Python, C External routines/libraries: Spglib, ASE, pymatgen, SciPy, mpi4py, scikit-learn, PyTorch, FHI-aims. Nature of problem: Molecular crystal structure prediction. Solution method: Genarris 2.0 generates molecular crystal structures over the 230 space groups, on general and special Wyckoff positions, using physical constraints. Down-sampling of the generated structures may be performed subsequently, based on molecular crystal packing descriptors and an unsupervised machine learning algorithm. Lastly, ab initio structure relaxation may be performed for the final pool. Depending on the user-defined workflow implemented, Genarris may be used to generate diverse molecular crystal datasets to seed evolutionary algorithms or to train machine learning algorithms or as a standalone crystal structure prediction method. Restrictions: For crystal structure generation, the molecule of interest must be semi-rigid with no bond rotational degrees of freedom. Unusual features: Genarris 2.0 is a highly distributed program, making use of MPI for Python parallelization. The user has the ability to design and implement workflows by executing a user-defined list of procedures. Genarris 2.0 offers new features including a machine learning model for estimating the molecular volume in the solid state from the single molecule structure, structure generation in special Wyckoff positions of space groups, hierarchical structure checks including rigorous treatment of non-orthogonal structures, and clustering and down-selection workflows combining first principles simulations with machine learning. (C) 2020 Elsevier B.V. All rights reserved.

Crystal structure prediction↗

Production of Salable Rare Earths Products from Coal and Coal Byproducts in the U.S. Using Advanced Separation Processes (Final Technical Report)

The entirety of the report that follows this brief Executive Summary Chapter is the product of a Funding Announcement by the US Department of Energy (DOE), Office of Fossil Energy, originally issued 09/28/2016, otherwise known as Funding Opportunity Number: DE-FOA-0001627, under the title of “Production of Rare Earth Elements from Domestic U.S. Coal and Coal By-Products” The solicitation was subsequently amended several times ending in amendment 000005. Ultimately a consortium designated “Minerals Refining and Rare Earth Consortium” (to which many of the remaining participants recited in this report joined) filed a proposal on December 8, 2016. On June 9, 2017, the contracting office of the US DOE, National Energy Technology Laboratory (NETL), alerted Dr. Keim, the Authorized Representative of the December 08, 2016, proposal, that the consortium proposal had been selected. In summary, this report presents the results of the efforts in meeting the stated project objectives as outlined in DE-FOA-0001627 to wit: “The main objective of the proposed work is to design and construct a demonstration plant that can extract rare earth elements (REEs) from domestic U.S. coal and coal by-products. The plant will produce salable rare earth elements and intermediates, including at a minimum three individual REEs (preferably heavy rare earths) at 90-99% purities, with output capacities in excess of 10 pounds per day of composite rare earth products (reported as oxides). In addition, the plant will produce high value premium solid fuels, magnetite and other materials to increase the economic viability of the plant and to create jobs. If successful, the proposed work will help develop a domestic supply chain of the critical materials that are essential for the development of renewable energy resources, high-tech industries and a strong national defense.” The principal investigators immediately launched the tasks outlined in the Statement of Project Objectives (SOPO) in accordance to its Project Management Plan (PMP) based on their collective knowledge of the subject matter and the expectations generated by preliminary laboratory results. Events and circumstances related in part to the vagaries of the coal mining, processing, and marketing industry triggered a series of carefully deliberated step-wise transitions from the original Lower Kittanning coal source in West Virginia to an ultimate stopping point with the Fire Clay Seam (Hazard No. 4) rejects from Blue Diamond Coal Company in Kentucky (Operated by Blackhawk Mining LLC). These transitional steps are discussed in substantial detail in the body of this report. Notably, substantial data of potential future significance, both in terms of sample collection, processing, and testing, were collected in the process. Unfortunately, as reported in the Techno-Economic Chapter of this report, none of these efforts resulted in an anticipated economically viable venture. Thus, the principals associated with this project elected not to transition into a “Pilot Plant” operation. A proposal for funding that pilot plant was therefore not requested. The outcome of this initiative under DE-FOA-0001627 notwithstanding, the following portions of this Executive Summary outline the activities of the investigators. That said, the reader is encouraged to examine the main body of this report in which each chapter is assembled as a free-standing product, complete with Table of Contents, for practical and easy reference purposes.

01 COAL, LIGNITE, AND PEAT↗

Desktop Application Program to Simulate Cargo-Air-Drop Tests

The DSS Application is a computer program comprising a Windows version of the UNIX-based Decelerator System Simulation (DSS) coupled with an Excel front end. The DSS is an executable code that simulates the dynamics of airdropped cargo from first motion in an aircraft through landing. The bare DSS is difficult to use; the front end makes it easy to use. All inputs to the DSS, control of execution of the DSS, and postprocessing and plotting of outputs are handled in the front end. The front end is graphics-intensive. The Excel software provides the graphical elements without need for additional programming. Categories of input parameters are divided into separate tabbed windows. Pop-up comments describe each parameter. An error-checking software component evaluates combinations of parameters and alerts the user if an error results. Case files can be created from inputs, making it possible to build cases from previous ones. Simulation output is plotted in 16 charts displayed on a separate worksheet, enabling plotting of multiple DSS cases with flight-test data. Variables assigned to each plot can be changed. Selected input parameters can be edited from the plot sheet for quick sensitivity studies.

Cuthbert, Peter↗

XML-Based Generator of C++ Code for Integration With GUIs

An open source computer program has been developed to satisfy a need for simplified organization of structured input data for scientific simulation programs. Typically, such input data are parsed in from a flat American Standard Code for Information Interchange (ASCII) text file into computational data structures. Also typically, when a graphical user interface (GUI) is used, there is a need to completely duplicate the input information while providing it to a user in a more structured form. Heretofore, the duplication of the input information has entailed duplication of software efforts and increases in susceptibility to software errors because of the concomitant need to maintain two independent input-handling mechanisms. The present program implements a method in which the input data for a simulation program are completely specified in an Extensible Markup Language (XML)-based text file. The key benefit for XML is storing input data in a structured manner. More importantly, XML allows not just storing of data but also describing what each of the data items are. That XML file contains information useful for rendering the data by other applications. It also then generates data structures in the C++ language that are to be used in the simulation program. In this method, all input data are specified in one place only, and it is easy to integrate the data structures into both the simulation program and the GUI. XML-to-C is useful in two ways: 1. As an executable, it generates the corresponding C++ classes and 2. As a library, it automatically fills the objects with the input data values.

Hua, Hook↗

A Compilation of MATLAB Scripts and Functions for MACGMC Analyses

The primary aim of the current effort is to provide scripts that automate many of the repetitive pre- and post-processing tasks associated with composite materials analyses using the Micromechanics Analysis Code with the Generalized Method of Cells. This document consists of a compilation of hundreds of scripts that were developed in MATLAB (The Mathworks, Inc., Natick, MA) programming language and consolidated into 16 MATLAB functions. (MACGMC). MACGMC is a composite material and laminate analysis software code developed at NASA Glenn Research Center. The software package has been built around the generalized method of cells (GMC) family of micromechanics theories. The computer code is developed with a user-friendly framework, along with a library of local inelastic, damage, and failure models. Further, application of simulated thermo-mechanical loading, generation of output results, and selection of architectures to represent the composite material have been automated to increase the user friendliness, as well as to make it more robust in terms of input preparation and code execution. Finally, classical lamination theory has been implemented within the software, wherein GMC is used to model the composite material response of each ply. Thus, the full range of GMC composite material capabilities is available for analysis of arbitrary laminate configurations as well. The pre-processing tasks include generation of a multitude of different repeating unit cells (RUCs) for CMCs and PMCs, visualization of RUCs from MACGMC input and output files and generation of the RUC section of a MACGMC input file. The post-processing tasks include visualization of the predicted composite response, such as local stress and strain contours, damage initiation and progression, stress-strain behavior, and fatigue response. In addition to the above, several miscellaneous scripts have been developed that can be used to perform repeated Monte-Carlo simulations to enable probabilistic simulations with minimal manual intervention. This document is formatted to provide MATLAB source files and descriptions of how to utilize them. It is assumed that the user has a basic understanding of how MATLAB scripts work and some MATLAB programming experience.

Materials Engineering↗

Spectral feature classification and spatial pattern recognition

This paper introduces a spatial pattern recognition processing concept involving the use of spectral feature classification technology and coherent optical correlation. The concept defines a hybrid image processing system incorporating both digital and optical technology. The hybrid instrument provides simplified pseudopattern images as functions of pixel classification from information embedded within a real-scene image. These pseudoimages become simplified inputs to an optical correlator for use in a subsequent pattern identification decision useful in executing landmark pointing, tracking, or navigating functions. Real-time classification is proposed as a research tool for exploring ways to enhance input signal-to-noise ratio as an aid in improving optical correlation. The approach can be explored with developing technology, including a current NASA Langley Research Center technology plan that involves a series of related Shuttle-borne experiments. A first-planned experiment, Feature Identification and Location Experiment (FILE), is undergoing final ground testing, and is scheduled for flight on the NASA Shuttle (STS2/flight OSTA-1) in 1980. FILE will evaluate a technique for autonomously classifying earth features into the four categories: bare land; water; vegetation; and clouds, snow, or ice.

Sivertson, W. E., Jr.↗

Using Parameter Sweep in WaterTAP to Analyze New Water Treatment Technologies

We describe a powerful and generalized parameter sweep tool in this report that was originally developed to analyze the performance of existing and novel water treatment models being developed in WaterTAP. Since WaterTAP is built upon IDAES and Pyomo, the parameter sweep tool can be used to systematically explore and debug the behavior of most Pyomo and IDAES numerical models. In order to enable meaningful analyses, the parameter sweep tool has been designed with the following features: 1) Model flexibility: The parameter sweep tool does not enforce any restrictions on the types of models that can be used with it. As long as a Pyomo model can be solved and the parameter is active and mutable, the tool only needs functions that describe how to run the model, the sweep parameters, and the output quantities of interest. 2) Flexible sampling: The parameter sweep tool has inbuilt functions to generate samples from a random distribution or a multidimensional Euclidean space. Furthermore, the users have to ability to supply samples generated from a tool of their choice. 3) Multiple sweep types: A user can choose from one of 3 types of parameter sweeps depending on their needs. 4) Detailed outputs: Outputs generated by the parameter sweep tool can be stored in detailed H5 file or user-friendly CSV files for post processing. 5) Parallel computing: The parameter sweep supports shared and distributed memory parallel computing to enable the use of high performance computers (HPC) for large-scale analyses. 6) Modular: The parameter sweep tool is self-contained and can easily be integrated within an outer-loop analysis or as desired by the user. 7) Ease of use: The tool is well documented and a simple sweep can be easily executed by following the online documentation in a few lines of code. We demonstrate the use of the parameter sweep tool on a simple water treatment system from the WaterTAP repository and show its parallel scaling performance on an Apple laptop and NREL's Eagle HPC. The parameter sweep tool is actively being used with models currently being developed within WaterTAP and we expect its use to grow beyond it to other IDAES and Pyomo models.

97 MATHEMATICS AND COMPUTING↗

CLIPS++: Embedding CLIPS into C++

This paper describes a set of C++ extensions to the CLIPS language and their embodiment in CLIPS++. These extensions and the implementation approach of CLIPS++ provide a new level of embeddability with C and C++. These extensions are a C++ include statement and a defcontainer construct; (include (c++-header-file.h)) and (defcontainer (c++-type)). The include construct allows C++ functions to be embedded in both the LHS and RHS of CLIPS rules. The header file in an include construct is the same header file the programmer uses for his/her own C++ code, independent of CLIPS. The defcontainer construct allows the inference engine to treat C++ class instances as CLIPS deftemplate facts. Consequently existing C++ class libraries may be transparently imported into CLIPS. These C++ types may use advanced features like inheritance, virtual functions, and templates. The implementation has been tested with several class libraries, including Rogue Wave Software's Tools.h++, GNU's libg++, and USL's C++ Standard Components. The execution speed of CLIPS++ has been determined to be 5 to 700 times the execution speed of CLIPS 6.0 (10 to 20X typical).

Obermeyer, Lance↗

Archive Management of NASA Earth Observation Data to Support Cloud Analysis

NASA collects, processes and distributes petabytes of Earth Observation (EO) data from satellites, aircraft, in situ instruments and model output, with an order of magnitude increase expected by 2024. Cloud-based web object storage (WOS) of these data can simplify the execution of such an increase. More importantly, it can also facilitate user analysis of those volumes by making the data available to the massively parallel computing power in the cloud. However, storing EO data in cloud WOS has a ripple effect throughout the NASA archive system with unexpected challenges and opportunities. One challenge is modifying data servicing software (such as Web Coverage Service servers) to access and subset data that are no longer on a directly accessible file system, but rather in cloud WOS. Opportunities include refactoring of the archive software to a cloud-native architecture; virtualizing data products by computing on demand; and reorganizing data to be more analysis-friendly.

Lynnes, Christopher↗

Archive Management of NASA Earth Observation Data to Support Cloud Analysis

NASA collects, processes and distributes petabytes of Earth Observation (EO) data from satellites, aircraft, in situ instruments and model output, with an order of magnitude increase expected by 2024. Cloud-based web object storage (WOS) of these data can simplify the execution of such an increase. More importantly, it can also facilitate user analysis of those volumes by making the data available to the massively parallel computing power in the cloud. However, storing EO data in cloud WOS has a ripple effect throughout the NASA archive system with unexpected challenges and opportunities. One challenge is modifying data servicing software (such as Web Coverage Service servers) to access and subset data that are no longer on a directly accessible file system, but rather in cloud WOS. Opportunities include refactoring of the archive software to a cloud-native architecture; virtualizing data products by computing on demand; and reorganizing data to be more analysis-friendly. Reviewed by Mark McInerney ESDIS Deputy Project Manager.

Lynnes, Christopher↗

h5bench: A unified benchmark suite for evaluating HDF5 I/O performance on pre‐exascale platforms

Summary Parallel I/O is a critical technique for moving data between compute and storage subsystems of supercomputers. With massive amounts of data produced or consumed by compute nodes, high‐performant parallel I/O is essential. I/O benchmarks play an important role in this process; however, there is a scarcity of I/O benchmarks representative of current workloads on HPC systems. Toward creating representative I/O kernels from real‐world applications, we have created h5bench , a set of I/O kernels that exercise hierarchical data format version 5 (HDF5) I/O on parallel file systems in numerous dimensions. Our focus on HDF5 is due to the parallel I/O library's heavy usage in various scientific applications running on supercomputing systems. The various tests benchmarked in the h5bench suite include I/O operations (read and write), data locality (arrays of basic data types and arrays of structures), array dimensionality (one‐dimensional arrays, two‐dimensional meshes, three‐dimensional cubes), I/O modes (synchronous and asynchronous). In this paper, we present the observed performance of h5bench executed along several of these dimensions on existing supercomputers (Cori and Summit) and pre‐exascale platforms (Perlmutter, Theta, and Polaris). h5bench measurements can be used to identify performance bottlenecks and their root causes and evaluate I/O optimizations. As the I/O patterns of h5bench are diverse and capture the I/O behaviors of various HPC applications, this study will be helpful to the broader supercomputing and I/O community.

97 MATHEMATICS AND COMPUTING↗

Implementation of the Windowed Multipole Method in Shift

The windowed multipole (WMP) method has been implemented in the Shift Monte Carlo (MC) radiation transport code with support for both CPU and GPU execution. With this method, small WMP data libraries (~100 MB) can be used to accurately Doppler broaden cross sections to arbitrary temperatures “on the fly” during an MC simulation. This approach yields significant memory savings relative to traditional methods, making it ideal for high-fidelity analysis such as coupled multiphysics simulations. This document provides the exact forms of the WMP equations used by Shift, as well as a detailed description of the structure of WMP HDF5 data files provided by the Massachusetts Institute of Technology (MIT). The Shift implementation has been validated against the OpenMC radiation transport code, with excellent agreement demonstrated for 70 nuclides across an operative range of temperatures. CPU and GPU performance testing using a small module reactor (SMR) problem demonstrated that this method decreases the neutron tracking rate by a factor of ~2 on the Summitdev machine. A new set of WMP data being developed in-house will employ novel methods to improve tracking rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

MaROS Strategic Relay Planning and Coordination Interfaces

The Mars Relay Operations Service (MaROS) is designed to provide planning and analysis tools in support of ongoing Mars Network relay operations. Strategic relay planning requires coordination between lander and orbiter mission ground data system (GDS) teams to schedule and execute relay communications passes. MaROS centralizes this process, correlating all data relevant to relay coordination to provide a cohesive picture of the relay state. Service users interact with the system through thin-layer command line and web user interface client applications. Users provide and utilize data such as lander view periods of orbiters, Deep Space Network (DSN) antenna tracks, and reports of relay pass performance. Users upload and download relevant relay data via formally defined and documented file structures including some described in Extensible Markup Language (XML). Clients interface with the system via an http-based Representational State Transfer (ReST) pattern using Javascript Object Notation (JSON) formats. This paper will provide a general overview of the service architecture and detail the software interfaces and considerations for interface design.

Allard, Daniel A.↗

Increased accuracy of multiphysics simulations through flexible execution, transient algorithms, and modular physics

The MOOSE framework is a foundational capability used by the NEAMS program to create over 15 different simulation tools for advanced nuclear reactors. Due to MOOSE’s broad use, improvements to the framework in support of modeling and simulation goals are critical to the program. Such improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and new capabilities. The work described in this report was conducted in direct support of the simulation tools and has already been deployed. The capabilities were implemented in the same order as they are covered in this report: multiple time integrators in the same input file, initial design of framework Components, an input file Application block, extension of NetGen to 3D geometries in MOOSE, and deployment of executors in the multi-system paradigm. These five additions are fundamental capabilities that will be leveraged by many NEAMS applications.

97 MATHEMATICS AND COMPUTING↗