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INCREASING THE TRANSPARENCY AND REPRODUCIBILITY OF SPACE RADIATION SCIENCE: THE RADIATION BIOLOGY ONTOLOGY

Among the primary objectives of the Open/Open-Source Science paradigm are making scientific investigation data transparent and results reproducible [1], objectives shared by the FAIR principles [2]. To accomplish this, the conceptual framework that includes all the investigation objects needs to be accurately captured and communicated to all data consumers. A large part of this requires using metadata standards to annotate data collected. These standards should be readily accessible, informed by scientific community consensus and sufficiently specific to encompass all of the important aspects of the investigation. Starting in 2020 we have been co-leading an open consortium to develop a new metadata standard, the Radiation Biology Ontology (RBO), through the Open Biological and Biomedical Ontologies (OBO) Foundry [3]. We began by transforming many of the terms from the National Council on Radiation Protection and Measurement into concepts that can be formally related to existing OBO Foundry classes or attributes. We then identified and imported into the RBO existing OBO Foundry classes that have obvious relevance for radiation biomedicine (for example, concepts from the Environment Ontology that describe radiative processes, and concepts from the Gene Ontology dealing with molecular and cellular responses to radiation). Finally, we scrutinized datasets from investigations of radiation effects held in NASA GeneLab and LSDA repositories and added additional classes, instances, and attributes into the RBO that should be used to annotate these data. We developed the RBO using the open-source tools of GitHub and publish the RBO periodically through the NIH/NCBI BioPortal website, so systems worldwide can leverage the knowledge it contains [4]. This initial phase of concept modeling has yielded an RBO that at present has more than 300 declared concepts, with more than 3500 additional concepts imported from other OBO Foundry ontologies. While this first phase has focused on concepts for annotating samples, environments, exposures, and measurements, the next phase will center on supporting annotation of results and findings, such as concept models of molecular, cellular and tissue effects. The value of the RBO will be determined in part by our ability to engage the community in its development, and we have established a Radiobiology Informatics Consortium with unrestricted membership as the owner of the RBO in order to encourage investigators, system owners and other to join in this effort. Anyone can report issues or request new concept modeling or other features directly on GitHub. By using the BioPortal application programming interface, systems can pose dynamic queries to the latest version of the RBO for information on individual classes or entire hierarchies; this design eliminates the need for systems to be updated in order to use newer versions of the RBO. We hope to contribute to the advancement of open radiobiological science through the continued, open development of the RBO, that will provide more precise, machine-interpretable descriptions of investigations, as well as support data meta-analysis through machine learning or other artificial intelligence methods. REFERENCES [1] Open science in space. Nature Medicine, 2021. 27(9): p. 1485-1485. [2] Wilkinson, M.D., et al., The FAIR Guiding Principles for scientific data management and stewardship. Sci Data, 2016. 3: p. 160018. [3] Smith, B., et al., The OBO Foundry: coordinated evolution of ontologies to support biomedical data integration. Nat Biotechnol, 2007. 25(11): p. 1251-5. [4] Whetzel, P.L., et al., BioPortal: enhanced functionality via new Web services from the National Center for Biomedical Ontology to access and use ontologies in software applications. Nucleic Acids Res, 2011. 39(Web Server issue): p. W541-5.

informatics↗
NASA NTRS1985

LAMPS software and mesoscale prediction studies

The full-physics version of the LAMPS model has been implemented on the Perkin-Elmer computer. In Addition, LAMPS graphics processors have been rewritten to the run on the Perkin-Elmer and they are currently undergoing final testing. Numerical experiments investigating the impact of convective parameterized latent heat release on the evolution of a precipitating storm have been performed and the results are currently being evaluated. Curent efforts include the continued evaluation of the impact of initial conditions on LAMPS model results. This work will help define measurement requirements for future research field projects as well as for observations in support of operational forecasts. Also, the impact of parameterized latent heat on the evolution of precipitating systems is continuing. This research is in support of NASA's proposed Earth Observation Mission (EOM).

Perkey, D. J.↗
DOE OSTI2021

A software package for plasma facing component analysis and design: the Heat flux Engineering Analysis Toolkit (HEAT)

The engineering limits of plasma facing components (PFCs) constrain the allowable operational space of tokamaks. Poorly managed heat fluxes that push the PFCs beyond their limits not only degrade core plasma performance via elevated impurities, but can also result in PFC failure due to thermal stresses or melting. Simple axisymmetric assumptions fail to capture the complex interaction between 3D PFC geometry and 2D or 3D plasmas. This results in fusion systems that must either operate with increased risk or reduce PFC loads, potentially through lower core plasma performance, to maintain a nominal safety factor. High precision 3D heat flux predictions are necessary to accurately ascertain the state of a PFC given the evolution of the magnetic equilibrium. A new code, the Heat flux Engineering Analysis Toolkit (HEAT), has been developed to provide high precision 3D predictions and analysis for PFCs. HEAT couples many otherwise disparate computational tools together into a single open source python package. Magnetic equilibrium, engineering CAD, finite volume solvers, scrape off layer plasma physics, visualization, high performace computing, and more, are connected in a single web-based user interface. Linux users may use HEAT without any software prerequisites via an appImage. This manuscript introduces HEAT, discusses the software architecture, presents first HEAT results, and outlines physics modules in development.

divertor physics↗
DOE OSTI2025

Capability in Theory, Modeling, and Validation for a Range of Innovative Fusion Concepts using High-Fidelity Moment-Kinetic Models

A computational modeling capability is created and available to the fusion community to understand and design lower-cost and innovative fusion concepts. The approach uses high- fidelity kinetic, moment-kinetic, and moment models and includes sophisticated plasma- boundary interactions. A majority of fusion-relevant simulations are performed with magnetohydrodynamic models and hybrid particle-in-cell codes, with limited-fidelity electron and kinetic physics. However, in fusion configurations like Z-pinches, field-reversed- configurations, plasma jet magneto-inertial fusion, spinning mirrors, and others, kinetic effects (both electron and ions) are critical to understand the physics and design scaling into the highly kinetic regime of a burning fusion plasma. Furthermore, as present fusion machines move towards a burning plasma regime, liquid-metal blankets are needed to handle first-wall heat- flux, reduce erosion, and eventually for energy conversion and fuel breeding. The work performed under this ARPA-E BETHE Capability Team advances the state-of-the-art in modeling and understanding plasma dynamics in fusion devices and its coupling with liquid-metal dynamics. These are critical areas of research for fusion energy to become realizable. To address these complex problems, we have leveraged and extended computational capabilities through the code, Gkeyll (developed jointly with Princeton Plasma Physics Laboratory and academic partners), for kinetic and moment modeling of fusion plasmas. The Concept Teams supported by this Capability Team include the Wisconsin High-field Axisymmetric Mirror (WHAM), Centrifugal Mirror Experiment (CFME), Plasma-Jet Magneto- Inertial Fusion (PJMIF), and solid and liquid wall plasma-material interaction studies relevant to a number of fusion concepts including Zap Energy’s Z-pinch. This software is open-source and available to the fusion community as a high-fidelity tool for the design of lower-cost fusion experiments. 3D gyrokinetic simulations of WHAM are now possible for long enough time scales to understand the evolution of interchange instabilities. 3D multi-fluid simulations of CMFE at higher Mach numbers are now possible for detailed design iterations with the goal of stability. The state-of-the-art in understanding shock formation and shock mitigation regimes in merging liners for PJMIF have been furthered by our kinetic simulations. Our novel models and frameworks studying plasma-material interaction by incorporating wall emission for various solid wall materials of relevance to pulsed and steady fusion concepts have advanced the state-of-the-art in our understanding of particle fluxes, heat fluxes, and other quantities at cathodes and anodes. The results from this work may explain discrepancies between experimental and theoretical predictions of achieved current densities in pulsed concepts such as Z-pinches. Another significant contribution of this Capability Team is the development and deployment of a novel experimental platform, LEX (Liquid Electrode eXperiment), at Virginia Tech to understand liquid metal free-surface response to electromagnetic pulses. The novel experiments along with model validation quantified the effect of different materials and sizes of liquid metal droplets on the radiative power balance of fusion plasmas for pulsed concepts. Furthermore, these experiments provided mitigation strategies for violent liquid metal response for high current pulses as would be expected in fusion regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2002

Virtual Engineering and Science Team - Reusable Autonomy for Spacecraft Subsystems

In this paper we address the design, development, and evaluation of the Virtual Engineering and Science Team (VEST) tool - a revolutionary way to achieve onboard subsystem/instrument autonomy. VEST directly addresses the technology needed for advanced autonomy enablers for spacecraft subsystems. It will significantly support the efficient and cost effective realization of on-board autonomy and contribute directly to realizing the concept of an intelligent autonomous spacecraft. VEST will support the evolution of a subsystem/instrument model that is probably correct and from that model the automatic generation of the code needed to support the autonomous operation of what was modeled. VEST will directly support the integration of the efforts of engineers, scientists, and software technologists. This integration of efforts will be a significant advancement over the way things are currently accomplished. The model, developed through the use of VEST, will be the basis for the physical construction of the subsystem/instrument and the generated code will support its autonomous operation once in space. The close coupling between the model and the code, in the same tool environment, will help ensure that correct and reliable operational control of the subsystem/instrument is achieved.VEST will provide a thoroughly modern interface that will allow users to easily and intuitively input subsystem/instrument requirements and visually get back the system's reaction to the correctness and compatibility of the inputs as the model evolves. User interface/interaction, logic, theorem proving, rule-based and model-based reasoning, and automatic code generation are some of the basic technologies that will be brought into play in realizing VEST.

Bailin, Sidney C.↗
NASA NTRS2007

Autonomic Computing for Spacecraft Ground Systems

Autonomic computing for spacecraft ground systems increases the system reliability and reduces the cost of spacecraft operations and software maintenance. In this paper, we present an autonomic computing solution for spacecraft ground systems at NASA Goddard Space Flight Center (GSFC), which consists of an open standard for a message oriented architecture referred to as the GMSEC architecture (Goddard Mission Services Evolution Center), and an autonomic computing tool, the Criteria Action Table (CAT). This solution has been used in many upgraded ground systems for NASA 's missions, and provides a framework for developing solutions with higher autonomic maturity.

Li, Zhenping↗
DOE OSTI2023

PSI/J: A Portable Interface for Submitting, Monitoring, and Managing Jobs

It is generally desirable for high-performance computing (HPC) applications to be portable between HPC systems, for example to make use of more performant hardware, make effective use of allocations, and to co-locate compute jobs with large datasets. Unfortunately, moving scientific applications between HPC systems is challenging for various reasons, most notably that HPC systems have different HPC schedulers. We introduce PSI/J, a job management abstraction API intended to simplify the construction of software components and applications that are portable over various HPC scheduler implementations. We argue that such a system is both necessary and that no viable alternative currently exists. We analyze similar notable APIs and attempt to determine the factors that influenced their evolution and adoption by the HPC community. We base the design of PSI/J on that analysis. We describe how PSI/J has been integrated in three workflow systems and one application, and also show via experiments that PSI/J imposes minimal overhead.

Hategan, Mihael↗
NASA NTRS2023

Ames Contrail Simulation Model: Modeling Aviation Induced Contrails and the Computation of Contrail Radiative Forcing Using Air Traffic Data

NASA is developing traffic flow management strategies to reduce the impact of aviation on climate and improve efficiency of aircraft routes in the presence of limited airport and airspace capacity constraints, which are partly due to convective weather and natural calamities. Development of Strategic Traffic Flow Management (STFM) requires models of aircraft emissions and contrails, and models of their effect on climate. There is extensive literature on the modeling of contrails and the Radiative Forcing (RF) associated with contrails. This report captures the latest NASA developments in this research area and describes the integrated modeling, analysis, and software development to support STFM. Aircraft contrails are long, thin and often linear clouds triggered by aircraft engine exhausts in the high-altitude ice-saturated atmosphere. Contrails, similar to that of natural cirrus clouds, can impact global climate by reflecting shortwave radiation and trapping longwave radiation. Recent studies from the Intergovernmental Panel on Climate Change (IPCC) have shown that aircraft contrails are estimated to have greater impact on global warming than aircraft CO 2 emissions. The Ames Contrail Simulation Model (ACSM) presented in this report simulates the full life cycle of aircraft contrails, including their formation, dynamic evolution, and dissipation, and calculates the associated RF with actual meteorological and air traffic data. ACSM combines models from previous studies that focus on contrail formation and persistence based on the Schmidt-Appleman theoretical criteria, and it incorporates elements of cloud dynamics, microphysics, and climate modeling found in other surveyed contrail models, while also making adjustment for improved computational efficiency. In addition, ACSM is integrated with NASA's state-of-the-art flight simulation software for rapid assessment of aircraft contrail impacts. Applications include assessments of long-term global climate impact resulting from aviation-induced contrails and the design of optimal contrail-mitigation aircraft operation strategies.

aviation contrails↗
DOE OSTI2015

Π4U: A high performance computing framework for Bayesian uncertainty quantification of complex models

We present Π4U,{sup 1} an extensible framework, for non-intrusive Bayesian Uncertainty Quantification and Propagation (UQ+P) of complex and computationally demanding physical models, that can exploit massively parallel computer architectures. The framework incorporates Laplace asymptotic approximations as well as stochastic algorithms, along with distributed numerical differentiation and task-based parallelism for heterogeneous clusters. Sampling is based on the Transitional Markov Chain Monte Carlo (TMCMC) algorithm and its variants. The optimization tasks associated with the asymptotic approximations are treated via the Covariance Matrix Adaptation Evolution Strategy (CMA-ES). A modified subset simulation method is used for posterior reliability measurements of rare events. The framework accommodates scheduling of multiple physical model evaluations based on an adaptive load balancing library and shows excellent scalability. In addition to the software framework, we also provide guidelines as to the applicability and efficiency of Bayesian tools when applied to computationally demanding physical models. Theoretical and computational developments are demonstrated with applications drawn from molecular dynamics, structural dynamics and granular flow.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Computer Programs For Analysis Of Thermally Reactive Tracer Tests In Geothermal Reservoirs

The Tracer Analysis Toolbox (TAT) is a stand-alone executable software package that focuses on reservoir monitoring, using changes in concentration of thermally degrading tracers between and injection well and a production well to reflect the temperature-time histories along flow paths through the reservoir. By conducting such tests periodically, the thermal evolution of the flow paths connecting injection wells to production wells can be monitored. Because this approach is sensitive to temperature along the whole path, it can detect changes well before they occur at the distal end of the path (i.e., the production well). Thus, the thermally degrading tracer method provides early detection of thermal decline before it impacts that well. The goal of TAT is to simplify planning of a reactive tracer monitoring campaign and interpretation of results by providing: (1) tracer test planning and analysis tools to define the necessary kinetic parameters, injection concentrations, and other tracer parameters that are suitable for the expected reservoir residence time and temperature, (2) identification of tracers with suitable characteristics (defined by (1)) and (3) a suite of analysis programs to analyze tracer test results.

Plummer, MitchellAaron [Idaho National Laboratory ↗
DOE OSTI2018

Real-Time Automated Pathogen Identification by Enhanced Ribotyping (RAPIER) LDRD Final Report

Funded through the IHNS/E&HS investment area for FY16-18, the RAPIER LDRD sought to evaluate the potential benefits and applicability of the new Oxford MinION nanopore sequencer to pathogen diagnostic applications in biodefense, biosurveillance, and global/public health. The project had four primary objectives: 1) to investigate the performance of the MinION sequencer while building facility with its operation, 2) to develop microfluidic library prep automation facilitating the use of the MinION in field-forward or point-of-care applications, 3) to leverage CRISPR/Cas9 technology to enable targeted identification of bacterial pathogens, and 4) to capitalize on the real- time data output capabilities of the MinION to enable rapid sequence-based diagnostics. While the rapid evolution of the MinION sequencing technology during the course of the project posed a number of challenges and required a reassessment of initial project priorities, it also provided unique opportunities, notably culminating in our development of the RUBRIC real-time selective sequencing software.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

Modularity in robotic systems

Most robotic systems today are designed one at a time, at a high cost of time and money. This wasteful approach has been necessary because the industry has not established a foundation for the continued evolution of intelligent machines. The next generation of robots will have to be generic, versatile machines capable of absorbing new technology rapidly and economically. This approach is demonstrated in the success of the personal computer, which can be upgraded or expanded with new software and hardware at virtually every level. Modularity is perceived as a major opportunity to reduce the 6 to 7 year design cycle time now required for new robotic manipulators, greatly increasing the breadth and speed of diffusion of robotic systems in manufacturing. Modularity and its crucial role in the next generation of intelligent machines are the focus of interest. The main advantages that modularity provides are examined; types of modules needed to create a generic robot are discussed. Structural modules designed by the robotics group at the University of Texas at Austin are examined to demonstrate the advantages of modular design.

Tesar, Delbert↗
DOE OSTI2021

Evolution of standardization and dissemination of cryo-EM structures and data jointly by the community, PDB, and EMDB

Cryogenic electron microscopy (cryo-EM) methods began to be used in the mid-1970s to study thin and periodic arrays of proteins. Following a half-century of development in cryo-specimen preparation, instrumentation, data collection, data processing and modeling software, cryo-EM has become a routine method for solving structures from large biological assemblies to small biomolecules at near to true atomic resolution. This review explores the critical roles played by the Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in partnership with the community to develop the necessary infrastructure to archive cryo-EM maps and associated models. Public access to cryo-EM structure data has in turn facilitated better understanding of structure-function relationships and advancement of image processing and modeling tool development. The partnership between the global cryo-EM community and PDB and EMDB leadership has synergistically shaped the standards for metadata, one-stop deposition of maps and models, and validation metrics to assess the quality of cryo-EM structures. The advent of cryo-electron tomography (cryo-ET) for in situ molecular cell structures at a broad resolution range and their correlations with other imaging data introduces new data archival challenges in terms of data size and complexity in the years to come.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

CRADA FINAL REPORT FOR CRADA NO. CR-08-001 CEMENTITIOUS BARRIERS PARTNERSHIPS

The Cementitious Barriers Partnership (CBP), led by the Savannah River National Laboratory, has achieved its ultimate purpose to support progress in final treatment and disposal of legacy waste and closure of High-Level Waste (HLW) tanks in the DOE complex. The CBP achieved its goal by developing experimental programs with results that supported the development of a reasonable and credible set of software tools to improve understanding and prediction of the structural, hydraulic and chemical performance of cementitious barriers and waste forms used in nuclear applications. These experimental data and software tools are and will continue to reduce the uncertainties in the current methodologies for assessing cementitious barrier performance and increase the consistency and transparency of the assessment process. The CBP has made a significant impact in reducing risk and uncertainties in the performance assessments that directly impact U.S. Department of Energy (DOE) environmental cleanup and closure programs. The CBP has developed an experimentally-based, integrated modeling tool that serves as a screening tool known as the CBP Software Toolbox, Version 3.0. The CBP products reduce the uncertainties of current methodologies for assessing cementitious barrier performance and increasing the consistency and transparency of the DOE assessment process. This CBP Software Toolbox predicts the hydraulic properties and chemical stability of cement matrix phases and release fluxes of constituents, in response to variable boundary conditions. Therefore, the CBP tools are reducing the uncertainty by coupling multiscale and multi-physics processes, including physical-chemical evolution and transport phenomena applied to heterogeneous materials with changing boundary conditions. In addition, the CBP Experimental and Characterization Program has provided test data to support chemical and physical degradation mechanisms for cementitious barriers. These tools have application to low activity waste forms, high level waste tank closure, D&D and entombment of major nuclear facilities, landfill waste acceptance criteria, and in-situ grouting and immobilization of vadose zone contamination. The CBP also provided: 1) a forum for DOE-NRC technical exchange, 2) material characterization to support performance assessment (PA) predictions, 3) uncertainty reduction in PA predictions, 4) base case performance to improve PA predictions, and 5) improvement in understanding and quantification of moisture and contaminant transport used in PAs. Additional CBP accomplishments include: sponsorship of a national test bed workshop to obtain collaboration in establishing the path forward to obtain actual data supporting future predictions of cementitious barrier performance, and participation in an International Atomic Energy Agency (IAEA) Cooperative Research Project on the use of cementitious barriers for low-level radioactive waste treatment and disposal.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Abstract for CRADA between National Energy Technology Laboratory and Shell International Exploration & Production, Inc

Introducing CO₂ into geothermal systems as a working fluid in reservoirs can enhance geothermal conductivity, production, and pressure maintenance. A cross-disciplinary interaction of geothermal reservoir stimulation and CO₂ utilization satisfies renewable energy demands and operations that support sustainable energy infrastructure. Challenges to implementing CO₂-stimulated geothermal enhancement (CS-GE) include (1) accurately characterizing and imaging CO₂-stimulated geothermal reservoirs; (2) quantitatively inferring CS-GE evolution under current and future engineered conditions for cost effective operations; and (3) monitoring resources by improving observational methods to advance the understanding of complex geothermal systems for sweep efficiency and, ultimately, cost effectiveness. NETL and Shell will collaborate under this CRADA to develop software to image key features, including CO₂-stimulated fracture imaging, CO₂ fluid sweep imaging and heat transfer and exchange imaging by leveraging available datasets and applying advanced Artificial Intelligence/Machine Learning (AI/ML), multi-level data analytics and data/information fusion to better understand the comprehensive mechanisms of CO₂-stimulated geothermal systems.

15 GEOTHERMAL ENERGY↗
NASA NTRS2006

Transforming Our SMEX Organization by Way of Innovation, Standardization, and Automation

NASA's Small Explorer (SMEX) Flight Operations Team (FOT) is currently tackling the challenge of supporting ground operations for several satellites that have surpassed their designed lifetime and have a dwindling budget. At Goddard Space Flight Center (GSFC), these missions are presently being reengineered into a fleet-oriented ground system. When complete, this ground system will provide command and control of four SMEX missions, and will demonstrate fleet automation and control concepts as a pathfinder for additional mission integrations. A goal of this reengineering effort is to demonstrate new ground-system technologies that show promise of supporting longer mission lifecycles and simplifying component integration. In pursuit of this goal, the SMEX organization has had to examine standardization, innovation, and automation. A core technology being demonstrated in this effort is the GSFC Mission Services Evolution Center (GMSEC) architecture. The GMSEC architecture focuses on providing standard interfaces for ground system applications to promote application interoperability. Building around commercial Message Oriented Middleware and providing a common messaging standard allows GMSEC to provide the capabilities necessary to support integration of new software components into existing missions and increase the level of interaction within the system. For SMS, GMSEC has become the technology platform to transform flight operations with the innovation and automation necessary to reduce operational costs. The automation technologies supported in SMEX are built upon capabilities provided by the GMSEC architecture that allows the FOT to further reduce the involvement of the console, operator. Initially, SMEX is automating only routine operations, such as safety and health monitoring, basic commanding, and system recovery. The operational concepts being developed here will reduce the need for staffed passes and are a necessity for future fleet management. As this project continues to evolve, additional innovations beyond GMSEC and automation have, and will continue to be developed. The team developed techniques for migrating ground systems of existing on-orbit assets. The tools necessary to monitor and control software failures were integrated and tailored for operational environments. All this was done with a focus of extending fleet operations to mission beyond SMU. The result of this work is the foundation for a broader fleet-capable ground system that will include several missions supported by the Space Science Mission Operations Project.

Madden, Maureen↗
DOE OSTI2025

Recent evolution of risk analyses in atomic bomb survivor studies: new methods and applications

Abstract Several decades ago a dramatic leap forward occurred in the development and application of statistical methods for modeling radiation risk at the Radiation Effects Research Foundation (RERF). Poisson regression analysis for grouped person-year cohort data and the linear excess relative risk model were introduced, and subsequently a devoted software system, Epicure® (https://www.hirosoft.com), was developed by researchers at RERF and at the U.S. National Cancer Institute. Numerous advancements in understanding radiation effects on humans were made possible with these methods, which are still the state-of-the-art for risk assessment at RERF and have remained part of the standard toolbox for radiation—and other environmental—epidemiological studies worldwide. Nevertheless, as our understanding of radiation risk has increased, so have the breadth and depth of questions that require answers based on emerging data that are not amenable to these conventional methods. This overview briefly recounts the conventional methods and then describes our recent diversification into the use or development of new statistical approaches to meet the challenges of burgeoning biological data and emerging mechanistic information. We briefly discuss the development and application of new methods, current and planned, that are part of the RERF Statistics Department’s role in supporting institution-wide research, especially in our collaborations involving the Life Span Study, Adult Health Study, and First-generation Offspring Clinical Study. Some approaches to modeling and assessing radiation risk with newer methods mentioned herein have already been published, while some are still in development or are only beginning at the proposal stage.

Oncology↗
DOE OSTI2025

Massively parallel phase-field simulations targeting exascale

The interface thickness in the phase-field (PF) method limits its simulation scales. Consequently, large-scale PF simulations become prohibitively expensive for resolving the extremely fine microstructures that typically form during rapid solidification processing. This challenge is significant in predicting microstructure evolution in metal additive manufacturing and has been identified by the United States Department of Energy’s Exascale Computing Project. Here, to address this, we develop a multi-GPU and MPI-based massively parallel simulation code, utilizing state-of-the-art algorithms, software, and libraries, for large-scale three-dimensional (3D) PF simulations. We report the first GPU-parallel PF simulations on Frontier (currently the second TOP500 exascale cluster) and Summit machines, taking dendritic growth as an example problem. We evaluate the parallel performance of our implementation using scaling studies with more than 24 000 GPUs (among the largest known computations to date) and the acceleration performance using large-scale simulations of dendritic growth in 3D. Finally, massively parallel GPUs in these supercomputers enabled the first coupled multiscale simulations of laser melting and subsequent dendritic solidification on the scale of a full melt-pool, demonstrating the feasibility of performing PF simulations with a point total over 2 billion grid points within an acceptable time.

Exascale↗