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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

DSN Beowulf Cluster-Based VLBI Correlator

The NASA Deep Space Network (DSN) requires a broadband VLBI (very long baseline interferometry) correlator to process data routinely taken as part of the VLBI source Catalogue Maintenance and Enhancement task (CAT M&E) and the Time and Earth Motion Precision Observations task (TEMPO). The data provided by these measurements are a crucial ingredient in the formation of precision deep-space navigation models. In addition, a VLBI correlator is needed to provide support for other VLBI related activities for both internal and external customers. The JPL VLBI Correlator (JVC) was designed, developed, and delivered to the DSN as a successor to the legacy Block II Correlator. The JVC is a full-capability VLBI correlator that uses software processes running on multiple computers to cross-correlate two-antenna broadband noise data. Components of this new system (see Figure 1) consist of Linux PCs integrated into a Beowulf Cluster, an existing Mark5 data storage system, a RAID array, an existing software correlator package (SoftC) originally developed for Delta DOR Navigation processing, and various custom- developed software processes and scripts. Parallel processing on the JVC is achieved by assigning slave nodes of the Beowulf cluster to process separate scans in parallel until all scans have been processed. Due to the single stream sequential playback of the Mark5 data, some ramp-up time is required before all nodes can have access to required scan data. Core functions of each processing step are accomplished using optimized C programs. The coordination and execution of these programs across the cluster is accomplished using Pearl scripts, PostgreSQL commands, and a handful of miscellaneous system utilities. Mark5 data modules are loaded on Mark5 Data systems playback units, one per station. Data processing is started when the operator scans the Mark5 systems and runs a script that reads various configuration files and then creates an experiment-dependent status database used to delegate parallel tasks between nodes and storage areas (see Figure 2). This script forks into three processes: extract, translate, and correlate. Each of these processes iterates on available scan data and updates the status database as the work for each scan is completed. The extract process coordinates and monitors the transfer of data from each of the Mark5s to the Beowulf RAID storage systems. The translate process monitors and executes the data conversion processes on available scan files, and writes the translated files to the slave nodes. The correlate process monitors the execution of SoftC correlation processes on the slave nodes for scans that have completed translation. A comparison of the JVC and the legacy Block II correlator outputs reveals they are well within a formal error, and that the data are comparable with respect to their use in flight navigation. The processing speed of the JVC is improved over the Block II correlator by a factor of 4, largely due to the elimination of the reel-to-reel tape drives used in the Block II correlator.

Rogstad, Stephen P.↗
DOE OSTI2015

SU-E-J-199: A Software Tool for Quality Assurance of Online Replanning with MR-Linac

Purpose: To develop a quality assurance software tool, ArtQA, capable of automatically checking radiation treatment plan parameters, verifying plan data transfer from treatment planning system (TPS) to record and verify (R&V) system, performing a secondary MU calculation considering the effect of magnetic field from MR-Linac, and verifying the delivery and plan consistency, for online replanning. Methods: ArtQA was developed by creating interfaces to TPS (e.g., Monaco, Elekta), R&V system (Mosaiq, Elekta), and secondary MU calculation system. The tool obtains plan parameters from the TPS via direct file reading, and retrieves plan data both transferred from TPS and recorded during the actual delivery in the R&V system database via open database connectivity and structured query language. By comparing beam/plan datasets in different systems, ArtQA detects and outputs discrepancies between TPS, R&V system and secondary MU calculation system, and delivery. To consider the effect of 1.5T transverse magnetic field from MR-Linac in the secondary MU calculation, a method based on modified Clarkson integration algorithm was developed and tested for a series of clinical situations. Results: ArtQA is capable of automatically checking plan integrity and logic consistency, detecting plan data transfer errors, performing secondary MU calculations with or without a transverse magnetic field, and verifying treatment delivery. The tool is efficient and effective for pre- and post-treatment QA checks of all available treatment parameters that may be impractical with the commonly-used visual inspection. Conclusion: The software tool ArtQA can be used for quick and automatic pre- and post-treatment QA check, eliminating human error associated with visual inspection. While this tool is developed for online replanning to be used on MR-Linac, where the QA needs to be performed rapidly as the patient is lying on the table waiting for the treatment, ArtQA can be used as a general QA tool in radiation oncology practice. This work is partially supported by Elekta Inc.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1986

Procedures and tools for building large Ada systems

Some of the problems unique to building a very large Ada system are addressed. This is done through examples from experience. In the winter of 1985 and 1986, Intermetrics bootstrapped the Ada compiler, which was being built over the last few years. This system consists of about one million lines of full Ada. Over the last few years a number of procedures and tools were adopted for managing the life cycle of each of the many parts of an Ada system. Many of these procedures are well known to most system builders: release management, quality assurance testing; and source file revision control. Others are unique to working in an Ada language environment; i.e., recompilation management, Ada program library management, and managing multiple implementations. First a look is taken at how a large Ada system is broken down into pieces. The Ada definition leaves unspecified a number of issues that the system builder must address: versions, subsystems, multiple implementations, and synchronization of branched development paths. Having introduced how the Ada systems are decomposed, a look is taken, via a series of examples, at how the life cylces of those parts is managed. The procedures and tools used to manage the evolution of the system are examined. It is hoped that other Ada system builders can build upon the experience of the last few years.

Hyde, Ben↗
DOE OSTI2018

Snake River Plain Geothermal Play Fairway Analysis Project Active Source Seismic Data

This archive contains seismic shot field records for 10 profiles located in Camas Prairie, Idaho. The eight numbered .sgy files were acquired using a seismic land streamer system with an accelerated weight drop source and 72 geophones. These 10-Hz geophones were mounted on base plates and dragged behind the seismic source. Shots were acquired every 4 meters along the length of lines 500West, 550 West, 600West, 700West, 800West, 900West, 200South and 200North. The objective was to map stratigraphy and structures related to geothermal fluid flow in the upper few hundred meters. A readme file is included with descriptions of individual files. The lines names refer to to roads which are numbered relative to the distance from the county seat (the town of Fairfield) along the the main highways. For example, 500 West implies that this north-south street crosses the main road 5 miles to the west of town. The included geologic, topographic, and aerial maps show the labeled seismic lines, while the regional map shows only the line geometry and regional faulting.

15 GEOTHERMAL ENERGY↗
NASA NTRS2012

Flexible Architecture for FPGAs in Embedded Systems

Commonly, field-programmable gate arrays (FPGAs) being developed in cPCI embedded systems include the bus interface in the FPGA. This complicates the development because the interface is complicated and requires a lot of development time and FPGA resources. In addition, flight qualification requires a substantial amount of time be devoted to just this interface. Another complication of putting the cPCI interface into the FPGA being developed is that configuration information loaded into the device by the cPCI microprocessor is lost when a new bit file is loaded, requiring cumbersome operations to return the system to an operational state. Finally, SRAM-based FPGAs are typically programmed via specialized cables and software, with programming files being loaded either directly into the FPGA, or into PROM devices. This can be cumbersome when doing FPGA development in an embedded environment, and does not have an easy path to flight. Currently, FPGAs used in space applications are usually programmed via multiple space-qualified PROM devices that are physically large and require extra circuitry (typically including a separate one-time programmable FPGA) to enable them to be used for this application. This technology adds a cPCI interface device with a simple, flexible, high-performance backend interface supporting multiple backend FPGAs. It includes a mechanism for programming the FPGAs directly via the microprocessor in the embedded system, eliminating specialized hardware, software, and PROM devices and their associated circuitry. It has a direct path to flight, and no extra hardware and minimal software are required to support reprogramming in flight. The device added is currently a small FPGA, but an advantage of this technology is that the design of the device does not change, regardless of the application in which it is being used. This means that it needs to be qualified for flight only once, and is suitable for one-time programmable devices or an application specific integrated circuit (ASIC). An application programming interface (API) further reduces the development time needed to use the interface device in a system.

Clark, Duane I.↗
NASA NTRS1976

Special report writer: A flexible information management system. Documentation and user's manual

A special report writer (SSR) was developed which performs multiple correlations on files containing several data hierarchies. Output reports are specified in a simple notation, readily learned by persons having limited familarity with ADP. The SRR system can be adopted by other NASA installations while the basic techniques themselves are compatible with the information management needs of a wide range of organizations. Specifically, the program lends itself to generalization and can be readily adapted for other file management purposes. Extensive details on the characteristics of the SRR program are presented along with a full explanation of the system for those contemplating its application to other data bases. The complete COBOL program and documentation are available.

Greene, W. A.↗
NASA NTRS2001

Description of Selected Algorithms and Implementation Details of a Concept-Demonstration Aircraft VOrtex Spacing System (AVOSS)

A ground-based system has been developed to demonstrate the feasibility of automating the process of collecting relevant weather data, predicting wake vortex behavior from a data base of aircraft, prescribing safe wake vortex spacing criteria, estimating system benefit, and comparing predicted and observed wake vortex behavior. This report describes many of the system algorithms, features, limitations, and lessons learned, as well as suggested system improvements. The system has demonstrated concept feasibility and the potential for airport benefit. Significant opportunities exist however for improved system robustness and optimization. A condensed version of the development lab book is provided along with samples of key input and output file types. This report is intended to document the technical development process and system architecture, and to augment archived internal documents that provide detailed descriptions of software and file formats.

Hinton, David A.↗
NASA NTRS1972

The application of remote sensing techniques to inter and intra urban analysis

This is an effort to assess the applicability of air and spaceborne photography toward providing data inputs to urban and regional planning, management, and research. Through evaluation of remote sensing inputs to urban change detection systems, analyzing an effort to replicate an existing urban land use data file using remotely sensed data, estimating population and dwelling units from imagery, and by identifying and evaluating a system of urban places ultilizing space photography, it was determined that remote sensing can provide data concerning land use, changes in commercial structure, data for transportation planning, housing quality, residential dynamics, and population density.

Horton, F. E.↗
NASA NTRS2003

Computer Simulation of a Digital Global Velocimeter

The objective is to continue the development of a Monte-Carlo simulation of a Doppler Global Velocimetry (DGV) optical system starting with the Mie scattering from the particles in the fluid to the collection optics, through the beamsplitter, Iodine absorption cell and finally to the CCD sensor. The simulation program will read in a configuration file that completely describes the attributes of a DGV system (optical, physical layout, location of detectors, laser properties, CCD sensor noise characteristics...). The simulation program will output a set of images that simulate the data collected from a DGV system. NASA GRC has the DGV software developed at NASA Langley and this simulation program will prove invaluable for determining the accuracy of the DGV technique and provide insight into optimizing the data reduction techniques. The DGV simulation software will also prove valuable in a DDF funded projected entitled Planar Particle Imaging Doppler Velocimetry (PPIDV), which was recently awarded in March 2002.

Cheung, H. Mike↗
NASA NTRS2008

The NASA Orbiting Carbon Observatory (OCO) Mission: Objectives, Approach, and Status

The Orbiting Carbon Observatory (OCO) is a NASA Earth System Science Pathfinder (ESSP) mission that is currently under development at the Jet Propulsion Laboratory (JPL). OCO will make global, space-based measurements of atmospheric carbon dioxide (CO2) with the precision, resolution, and coverage needed to characterize regional-scale sources and sinks of this important greenhouse gas. The observatory consists of a dedicated spacecraft bus that carries a single instrument. The bus employs single-string version of Orbital Sciences Corporation (OSC) LEOStar-2 architecture. This 3-axis stabilized bus includes a propulsion system for orbit insertion and maintenance, provides power, points the instrument, receives and processes commands from the ground, and records, stores, and downlinks science and engineering data. The OCO instrument incorporates 3 oboresighted, high resolution grating spectrometers that will make coincident measurements of reflected sunlight in near-infrared CO2 and molecular oxygen (O2) bands. The instrument was designed and manufactured by Hamilton Sundstrand (Pomona, CA), and then integrated, flight qualified, and calibrated by JPL. It is scheduled for delivery to OSC (Dulles, VA) for integration with the spacecraft bus in the spring of 2008. OCO will be launched from the Vandenberg Air Force Base on a dedicated OSC Taurus XL launch vehicle in December 2008. It will fly in formation with the Earth Observing System Afternoon Constellation, a group of satellites that files in a 98.8 minute, 705 km altitude, sun-synchronous orbit. This orbit provides coverage of the sunlit hemisphere with a 16-day ground track repeat cycle. OCO will fly approx.4 minutes ahead of the EOS Aqua platform, with an ascending nodal crossing time of approx.1:26 PM. The OCO science data will be transmitted to the NASA Ground Network Stations in Alaska and Virginia, and then transferred to the OCO Ground Data System at JPL. There, the CO2 and O2 spectra will be analyzed by the OCO Science Team to provide spatially resolved estimates of the column-averaged CO2 dry air mole fraction, XCO2. These measurements are expected to improve our understanding of the nature and processes that regulate atmospheric CO2 enabling more reliable forecasts of CO2 buildup and its impact on climate change.

global measurements↗
DOE OSTI2019

Improvements to Bison Validation Base for LWR Fuel

The Bison fuel performance code is being developed by Idaho National Laboratory (INL) to analyze a wide range of fuel forms and operating conditions with the flexibility to conduct simulations in 1D through 3D geometries. Bison plays an important role in the development of advanced fuel with improved accident tolerance for existing light water reactors (LWRs), the improved understanding of mechanisms in fuel designs in a wider range of operating conditions, and the facilitation of future development of fuel for advanced reactor designs. Additionally, industry interest in advanced fuels has also driven Bison development for advanced fuels in the last few years. All of these factors combine to create a potential increase of new Bison users. These new users will potentially be interested in the Bison LWR validation base for examples of Bison's capabilities and how to use Bison. Current users also rely on the Bison validation base as a demonstration of the best practices settings and material behavioral models. Bison, both through direct updates to the Bison source code and to the nearly daily changes and improvements in the underlying MOOSE framework source code, undergoes nearly continuous changes. It is necessary that these source code changes are reflected with updated input files in the Bison validation base. Periodic updates of the validation case input files should also be accompanied by a review and revision of the validation case documentation on which our users rely. Therefore our efforts under this milestone were guided by two objectives: (1) Update the Bison LWR validation input files to use current Bison simulation settings, and (2) Enhance the ease-of-use for Bison through improved documentation These objectives build on the goals identified FY18 CASL milestone reports. During FY18 we addressed issues with the robustness of Bison and identified a need to migrate the assessment suite to the more reliable tensor mechanics module system and set a goal of standardizing the Bison input files. The FY18 CASL milestone report on updates to the Bison documentation system listed continued development of user-focused guides and examples along with revisions to the validation case documentation as future development goals. During FY19 we have separated these two objectives into four different focus areas for our work on this milestone. Our first two focus areas target the existing Bison validation suite: update the existing LWR validation cases and the accompanying documentation. The second two focus areas center on adding new capabilities: a new Bison LWR validation case and expansion of user support documentation. In the following report each of these four focus areas are discussed as a separate section. We conclude the report with a summary of potential future work to build on the efforts of this year.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Technical Note: Spot characteristic stability for proton pencil beam scanning

Purpose: The spot characteristics for proton pencil beam scanning (PBS) were measured and analyzed over a 16 month period, which included one major site configuration update and six cyclotron interventions. The results provide a reference to establish the quality assurance (QA) frequency and tolerance for proton pencil beam scanning. Methods: A simple treatment plan was generated to produce an asymmetric 9-spot pattern distributed throughout a field of 16 × 18 cm for each of 18 proton energies (100.0–226.0 MeV). The delivered fluence distribution in air was measured using a phosphor screen based CCD camera at three planes perpendicular to the beam line axis (x-ray imaging isocenter and up/down stream 15.0 cm). The measured fluence distributions for each energy were analyzed using in-house programs which calculated the spot sizes and positional deviations of the Gaussian shaped spots. Results: Compared to the spot characteristic data installed into the treatment planning system, the 16-month averaged deviations of the measured spot sizes at the isocenter plane were 2.30% and 1.38% in the IEC gantry x and y directions, respectively. The maximum deviation was 12.87% while the minimum deviation was 0.003%, both at the upstream plane. After the collinearity of the proton and x-ray imaging system isocenters was optimized, the positional deviations of the spots were all within 1.5 mm for all three planes. During the site configuration update, spot positions were found to deviate by 6 mm until the tuning parameters file was properly restored. Conclusions: For this beam delivery system, it is recommended to perform a spot size and position check at least monthly and any time after a database update or cyclotron intervention occurs. A spot size deviation tolerance of <15% can be easily met with this delivery system. Deviations of spot positions were <2 mm at any plane up/down stream 15 cm from the isocenter.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2000

BOREAS HYD-8 1996 Gravimetric Moss Moisture Data

The Boreal Ecosystem-Atmosphere Study (BOREAS) Hydrology (HYD)-8 team made measurements of surface hydrological processes that were collected at the southern study area-Old Black Spruce (SSA-OBS) Tower Flux site in 1996 to support its research into point hydrological processes and the spatial variation of these processes. Data collected may be useful in characterizing canopy interception, drip, throughfall, moss interception, drainage, evaporation, and capacity during the growing season at daily temporal resolution. This particular data set contains the gravimetric moss moisture measurements from July to August 1996. To collect these data, a nested spatial sampling plan was implemented to support research into spatial variations of the measured hydrological processes and ultimately the impact of these variations on modeled carbon and water budgets. These data are stored in ASCII text files. The HYD-08 1996 gravimetric moss moisture data are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files are available on a CD-ROM (see document number 20010000884).

Fernandes, Richard↗
NASA NTRS2000

BOREAS AFM-1 NOAA/ATDD Long-EZ Aircraft Flux data Over the SSA

This data set contains measurements from the Airborne Flux and Meteorology (AFM)-1 National Oceanographic and Atmospheric Administration/Atmospheric Turbulence and Diffusion Division (NOAA/ATDD) Long-EZ Aircraft collected during the 1994 Intensive Field Campaigns (IFCs) at the southern study area (SSA). These measurements were made from various instruments mounted on the aircraft. The data that were collected include aircraft altitude, wind direction, wind speed, air temperature, potential temperature, water mixing ratio, U and V components of wind velocity, static pressure, surface radiative temperature, downwelling and upwelling total radiation, downwelling and upwelling longwave radiation, net radiation, downwelling and upwelling photosynthectically active radiation (PAR), greenness index, CO2 concentration, O3 concentration, and CH4 concentration. There are also various columns that indicate the standard deviation, skewness, kurtosis, and trend of some of these data. The data are stored in tabular ASCII files. The NOAA/ATDD Long-EZ aircraft flux data are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files are available on a CD-ROM (see document number 20010000884).

Crawford, Timothy L.↗
NASA NTRS2000

BOREAS HYD-6 Ground Gravimetric Soil Moisture Data

The Boreal Ecosystem-Atmosphere Study (BOREAS) Hydrology (HYD)-6 team collected several data sets related to the moisture content of soil and overlying humus layers. This data set contains percent soil moisture ground measurements. These data were collected on the ground along the various flight lines flown in the Southern Study Area (SSA) and Northern Study Area (NSA) during 1994 by the gamma ray instrument. The data are available in tabular ASCII files. The HYD-06 ground gravimetric soil moisture data are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files are available on a CD-ROM (see document number 20010000884).

Carroll, Thomas↗
NASA NTRS2000

BOREAS HYD-8 1994 Gravimetric Moss Moisture Data

The Boreal Ecosystem-Atmosphere Study (BOREAS) Hydrology (HYD)-8 team made measurements of surface hydrological processes that were collected at the Northern Study Area-Old Black Spruce (NSA-OBS) Tower Flux site in 1994 and at Joey Lake, Manitoba, to support its research into point hydrological processes and the spatial variation of these processes. The data collected may be useful in characterizing canopy interception, drip, throughfall, moss interception, drainage, evaporation, and capacity during the growing season at daily temporal resolution. This particular data set contains the gravimetric moss moisture measurements from June to September 1994. A nested spatial sampling plan was implemented to support research into spatial variations of the measured hydrological processes and ultimately the impact of these variations on modeled carbon and water budgets. These data are stored in tabular ASCII files. The HYD-08 1994 gravimetric moss moisture data are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files are available on a CD-ROM (see document number 20010000884).

Wang, Xuewen↗
NASA NTRS2000

BOREAS AFM-5 Level-1 Upper Air Network Data

The Boreal Ecosystem-Atmosphere Study (BOREAS) Airborne Fluxes and Meteorology (AFM)-5 team collected and processed data from the numerous radiosonde flights during the project. The goals of the AFM-05 team were to provide large-scale definition of the atmosphere by supplementing the existing Atmospheric Environment Service (AES) aerological network, both temporally and spatially. This data set includes basic upper-air parameters collected from the network of upper-air stations during the 1993, 1994, and 1996 field campaigns over the entire study region. The data are contained in tabular ASCII files. The level-1 upper-air network data are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files also are available on a CD-ROM (see document number 20010000884).

Barr, Alan↗
DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗