Search NASA⌕ Search

SEARCH · Search NASA

Results for “computational workflow”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,351 records · Page 75

Developing Ultrahigh-Resolution E3SM Land Model for GPU Systems

Designing and refactoring complex scientific code, such as the E3SM land model (ELM), for new computing architectures is challenging. This paper presents design strategies and technical approaches to develop a data-oriented, GPU-ready ELM model using compiler directives (OpenACC/OpenMP). We first analyze the datatypes and processes in the original ELM code. Then we present design considerations for ultrahigh-resolution ELM (uELM) development for massive GPU systems. These techniques include the global data-oriented simulation workflow, domain partition, code porting and data copy, memory reduction, parallel loop restructure and flattening, and race condition detection. We implemented the first version of uELM using OpenACC targeting the NVidia GPUs in the Summit supercomputer at Oak Ridge National Laboratory. During the implementation, we developed a software tool (named SPEL) to facilitate code generation, verification, and performance tuning using these techniques. The first uELM implementation for Nvidia GPUs on Summit delivered promising results: 1) over 98% of the ELM code was automatically generated and tuned by scripts. Most ELM modules had better computational performances than the original ELM code for CPUs. The GPU-ready uELM is more scalable than the CPU code on fully-loaded Summit nodes. Example profiling results from several modules are also presented to illustrate the performance improvements and race condition detection. The lessons learned and toolkit developed in the study are also suitable for further uELM deployment using OpenMP on the first US exascale computer, Frontier, equipped with AMD CPUs and GPUs.

Schwartz, Peter↗

Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses

Abstract Nanoglass (NG) as a new structure-tunable material has been investigated using both experiments and computational modeling. Experimentally, inert gas condensation (IGC) is commonly employed to prepare metallic glass (MG) nanoparticles that are consolidated using cold compression to generate an NG. In computational modeling, various methods have been used to generate NGs. However, due to the high computational cost involved, heretofore modeling investigations have not followed the experimental synthesis route. In this work, we use molecular dynamics simulations to generate an NG model by consolidating IGC-prepared Cu 64 Zr 36 nanoparticles following a workflow similar to that of experiments. The resulting structure is compared with those of NGs produced following two alternative procedures previously used: direct generation employing Voronoi tessellation and consolidation of spherical nanoparticles carved from an MG sample. We focus on the characterization of the excess free volume and the Voronoi polyhedral statistics in order to identify and quantify contrasting features of the glass-glass interfaces in the three NG samples prepared using distinct methods. Results indicate that glass-glass interfaces in IGC-based NGs are thicker and display higher structural contrast with their parent MG structure. Nanoparticle-based methods display excess free volume exceeding 4%, in agreement with experiments. IGC-prepared nanoparticles, which display Cu segregation to their surfaces, generate the highest glass-glass interface excess free volume levels and the largest relative interface volume with excess free volume higher than 3%. Voronoi polyhedral analysis indicates a sharp drop in the full icosahedral motif fraction in the glass-glass interfaces in nanoparticle-based NG as compared to their parent MG.

36 MATERIALS SCIENCE↗

PyLRO: A Python calculator for analyzing long-range structural order

We present PyLRO, an open-source Python calculator designed to detect, quantify, and display long-range order in periodic structures. The program’s design methodology, workflow, and approach to order quantification are described and demonstrated using a simple toy model. Additionally, we apply PyLRO to a series of metastable AlPO 4 structural intermediates from a prior high-pressure study, demonstrating how to compute and visualize structural order in all directions on a Miller sphere. We further highlight the program’s capabilities through a high-throughput analysis of structural patterns in the pressure-induced amorphization of AlPO 4 , revealing atomistic insights into specific energy regions of massive amorphous structures. These results suggest that PyLRO can be a valuable tool for investigating crystal–amorphous transition in materials research.

36 MATERIALS SCIENCE↗

The Influence of Visual Provenance Representations on Strategies in a Collaborative Hand-off Data Analysis Scenario

Conducting data analysis tasks rarely occur in isolation. Especially in intelligence analysis scenarios where different experts contribute knowledge to a shared understanding, members must communicate how insights develop to establish common ground among collaborators. The use of provenance to communicate analytic sensemaking carries promise by describing the interactions and summarizing the steps taken to reach insights. Yet, no universal guidelines exist for communicating provenance in different settings. Our work here focuses on the presentation of provenance information and the resulting conclusions reached and strategies used by new analysts. In an open-ended, 30-minute, textual exploration scenario, we qualitatively compare how adding different types of provenance information (specifically data coverage and interaction history) affects analysts' confidence in conclusions developed, propensity to repeat work, filtering of data, identification of relevant information, and typical investigation strategies. We see that data coverage (i.e., what was interacted with) provides provenance information without limiting individual investigation freedom. On the other hand, while interaction history (i.e., when something was interacted with) does not significantly encourage more mimicry, it does take more time to comfortably understand, as represented by less confident conclusions and less relevant information-gathering behaviors. In conclusion, our results contribute empirical data towards understanding how provenance summarizations can influence analysis behaviors.

97 MATHEMATICS AND COMPUTING↗

DeepHyper: A Python Package for Massively Parallel Hyperparameter Optimization in Machine Learning

Machine learning models are increasingly applied across scientific disciplines, yet their effectiveness often hinges on heuristic decisions—such as data transformations, training strategies, and model architectures—that are not learned by the models themselves. Automating the selection of these heuristics and analyzing their sensitivity is crucial for building robust and efficient learning workflows. DeepHyper addresses this challenge by democratizing hyperparameter optimization, providing accessible tools to streamline and enhance machine learning workflows from a laptop to the largest supercomputer in the world. Building on top of hyperparameter optimization, it unlocks new capabilities around ensembles of models for improved accuracy and uncertainty quantification. All of these organized around efficient parallel computing.

ensemble↗

Embedded Sensor Development in Metallic Structures for the Transformational Challenge Reactor

The ability to make minimally intrusive measurements of process conditions has tremendous potential for improving system performance and control in applications such as nuclear power generation. Towards this end, emerging and evolving advanced manufacturing methods, such as additive manufacturing, present new opportunities for more seamlessly integrating sensing with structure. This technical report summarizes the progress of work performed to assess the feasibility of embedding commercial off-the-shelf (COTS) sensors in a metallic reactor core using advanced manufacturing methods. The progress of four research and development tasks are documented: 1) A survey of COTS sensors for nuclear applications that are candidates for embedded fabrication, 2) Development of a conceptual framework for investigating the feasibility of sensor embedment, 3) Definition of structural geometries and other characteristics that will represent compelling proof-of-concept, and 4) Preliminary prototyping of embedded sensors. For the purposes of this initial study, nuclear grade K-type thermocouples were selected for investigation of embedment methodologies. This sensor was selected as an initial candidate because it represents one of the simplest sensor configurations that can provide useful process information. A selective laser melting (SLM) additive manufacturing process was used to fabricate structures with complexity representative of the core design of the transformational challenge reactor (TCR) and methods were developed to embed a thermocouple with a complex two-dimensional routing path. There are many challenges associated with embedding sensors during the additive manufacturing process including securing the sensor in the structure, relocating the part in the additive machine if using a “pick and place” sensor placement method, mitigating the potential for powder contamination, optimizing energy deposition parameters to build as closely as possible around the sensor path and improve structural integrity of the part, and tuning energy deposition to mitigate thermally induced warpage of the sensor and part as well as potential for damaging the sensing device. Preliminary results indicate that it is feasible to integrate the sensor while minimally compromising the structural integrity of the part and preserving sensor performance. This first phase of this work focused on developing a workflow for embedding sensors and controlling energy deposition during the additive manufacturing process to better understand the build characteristics around the sensor. Future work will perform more in-depth characterization of prototype parts using X-ray computed tomography and scanning electron microscopy to better understand fabricated structures, performance testing of embedded sensors in high temperature environments, adding new embedded measurement modalities, embedding devices with dissimilar materials in contact with additive powders, and the development of methods for embedding sensors with three-dimensional routing paths.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Climate Science Performance, Data and Productivity on Titan

Climate Science models are flagship codes for the largest of high performance computing (HPC) resources, both in visibility, with the newly launched Department of Energy (DOE) Accelerated Climate Model for Energy (ACME) effort, and in terms of significant fractions of system usage. The performance of the DOE ACME model is captured with application level timers and examined through a sizeable run archive. Performance and variability of compute, queue time and ancillary services are examined. As Climate Science advances in the use of HPC resources there has been an increase in the required human and data systems to achieve programs goals. A description of current workflow processes (hardware, software, human) and planned automation of the workflow, along with historical and projected data in motion and at rest data usage, are detailed. The combination of these two topics motivates a description of future systems requirements for DOE Climate Modeling efforts, focusing on the growth of data storage and network and disk bandwidth required to handle data at an acceptable rate.

Mayer, Benjamin W↗

Technoeconomic Design Optimization for Fast Reactors. Part I: Workflow Development and Case Study for Small LFR District Energy Application

The nuclear industry is developing small reactor designs that can target a variety of deployment locations and energy products. Smaller nuclear designs have traditionally struggled to handle the steep trade-offs between size and cost that have historically incentivized large reactors. This motivates computational optimization of small reactors to minimize costs and quantify the trade-off between size and cost. In this paper, the cost/size trade-off for a small fast reactor is derived using a multi-objective genetic algorithm optimization, with steady-state, transient, and cost analysis of the fast reactor being performed. Specifically, the method is demonstrated on a small 10- to 120-MW(thermal) U-Pu-Zr–fueled lead-cooled fast reactor with a 10-year core life for district energy applications, which can have a thermal load compatible with this range. The results reinforced that fast reactor cores at the lower end of this power range suffer cost penalties due to critical mass considerations. It was found that high power density cores with strong reactivity swings and many control rods were favored over designing to minimize reactivity swing. Furthermore, this contrasts with some traditional configurations designed using engineering judgment and demonstrates that optimizers can find nontraditional but realistic solutions, along with demonstrating the value of incorporating cost functions into whole-reactor design optimization.

Fast reactor↗

Combining Genome-Scale Experimental and Computational Methods To Identify Essential Genes in Rhodobacter sphaeroides

Knowledge about the role of genes under a particular growth condition is required for a holistic understanding of a bacterial cell and has implications for health, agriculture, and biotechnology. We developed the Tn-seq analysis software (TSAS) package to provide a flexible and statistically rigorous workflow for the high-throughput analysis of insertion mutant libraries, advanced the knowledge of gene essentiality in R. sphaeroides , and illustrated how Tn-seq data can be used to more accurately identify genes that play important roles in metabolism and other processes that are essential for cellular survival.

59 BASIC BIOLOGICAL SCIENCES↗

SU-F-J-53: A 3D Printed Phantom for the Use of Daily Quality Assurance Alignment Tests

Purpose: To discuss experiences and results for a 3D printed QA phantom used for daily alignment purposes for a six degrees-of-freedom (6DoF) table Methods: A 3D model was created using a fused deposition modeling (FDM) printer using free online computer-aided design (CAD) software. The model has been under use for daily QA alignment tests for a 6DoF couch. An aligned and angled baseplate were also printed in order to introduce known angles for 6DoF corrections during image-guidance. Unique registration contours were created on the faces of the phantom in order to achieve a better cone-beam computed tomography (CBCT) match using an auto-registration algorithm. A BB was also introduced at the center of the phantom in order to deliver an integrated daily Winston-Lutz (WL) test. Translational, rotational, and WL results were tabulated over one month. Results: The ’honeycomb’ structure of the print was apparent in the EPID images for the WL test, which affected the results of the analysis software. This was fixed by inserting a cube made of polyoxymethylene within the 3D phantom that encompass the BB. Auto-registration results for the three translational and three rotational from a known offset to the BB isocenter consistently fell within 1 mm and 0.2°, respectively. WL tests resulted in an average of 0.71 ± 0.14 mm. Conclusion: 3D printed models allow for accurate builds that can be customized to a variety of clinical needs. Results from translational, rotational, and WL show consistent results over a month’s time. Given its relatively cheap and streamlined workflow, 3D printing could be implemented into any clinic looking to create customized phantoms.

60 APPLIED LIFE SCIENCES↗

High-Throughput Microfluidics Platform for Intracellular Delivery and Sampling of Biomolecules from Live Cells

Nondestructive cell membrane permeabilization systems enable the intracellular delivery of exogenous biomolecules for cell engineering tasks as well as the temporal sampling of cytosolic contents from live cells for the analysis of dynamic processes. Here, in this paper, we report a microwell array format live-cell analysis device (LCAD) that can perform localized-electroporation induced membrane permeabilization, for cellular delivery or sampling, and directly interfaces with surface-based biosensors for analyzing the extracted contents. We demonstrate the capabilities of the LCAD via an automated high-throughput workflow for multimodal analysis of live-cell dynamics, consisting of quantitative measurements of enzyme activity using self-assembled monolayers for MALDI mass spectrometry (SAMDI) and deep-learning enhanced imaging and analysis. By combining a fabrication protocol that enables robust assembly and operation of multilayer devices with embedded gold electrodes and an automated imaging workflow, we successfully deliver functional molecules (plasmid and siRNA) into live cells at multiple time-points and track their effect on gene expression and cell morphology temporally. Furthermore, we report sampling performance enhancements, achieving saturation levels of protein tyrosine phosphatase activity measured from as few as 60 cells, and demonstrate control over the amount of sampled contents by optimization of electroporation parameters using a lumped model. Lastly, we investigate the implications of cell morphology on electroporation-induced sampling of fluorescent molecules using a deep-learning enhanced image analysis workflow.

59 BASIC BIOLOGICAL SCIENCES↗

Enabling High Availability Service with oVirt Virtualization and CephFS

The online computing environment at STAR has generated demand for high availability of services (HAS) and a resilient uptime guarantee. Such services include databases, webservers, and storage systems that user and sub-systems tend to rely on for their critical workflows. Standard deployment of services on bare metal creates a problem if the fundamental hardware fails or loses connectivity. Additionally, the configuration of redundant failover nodes (a secondary Web service for example) requires constant syncing of configuration and content and sometimes manual interaction for switching hardware (DNS name comes to mind). For this project, we will focus on two tools: oVirt and Ceph. oVirt is an OpenSource virtualization management application that enables central management of hardware nodes, storage, and network resources used to deploy and monitor virtual machines. oVirt supports the deployment of a virtual environment for your data center leveraging automatic provisioning, live migration, and the ability to easily scale the number of hypervisors. oVirt enables the use of multiple storage technologies where you can store virtual machines, images, and templates within one or multiple storage systems. STAR's recent efforts focused on deploying a CephFS POSIX compliant distributed storage system, we would enable the ability to couple our Ceph storage with the oVirt virtualization management system. When designing an intricate system for hosting critical services, it is a requirement to circumvent single points of failure. This work will involve the testing and viability of such an approach along with test cases for high availability, live migration, and service on demand.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Final Report

The goal of this project was to create a community tool infrastructure for program development tools targeting Petascale class machines and beyond. This includes performance analysis, debugging, and correctness tools, as well as tuning and optimization frameworks. The infrastructure provides a comprehensive and extensible set of individual tool building components. Within this project we developed the basis for this infrastructure as well as set of core modules that allow a comprehensive performance analysis at scale. Further, we developed a methodology and workflow that allows others to add or replace modules, to integrate parts into their own tools, or to customize existing solutions.

97 MATHEMATICS AND COMPUTING↗

Continuous Integration! You Keep Using Those Words. I Do Not Think They Mean What You Think They Mean.

Continuous Integration (CI) is a best practice in the software community. Often though, there are several ideas as to what it means to practice continuous integration. With this uncertainty of the definition often comes a loss of benefit. It is good to stop and reflect on how and why CI has been, and still is, practiced in software community. So, presented here is a historical prospective of CI along with associated practices, anti-patterns, and benefits. A subsequent presentation will discuss the workflows and the controversy that arises as CI has changed with time, especially in regards to feature-branch development.

97 MATHEMATICS AND COMPUTING↗

Predictive Capability Maturity Model Demonstration for Cylindrical Cavity Coupling Using Gemma in the Next Generation Workflow

The predictive capability maturity model (PCMM) uses the expert elicitation process to generate credibility evidence for a particular analysis. To ensure Gemma has the capability to efficiently produce this credibility evidence, next generation workflows (NGW) are created for the solution verification, calibration/validation, and input uncertainty quantification portions of the PCMM assessment. These workflows are then used on the Higgins cylinder problem, which is representative of applications involving external-to-internal electromagnetic field coupling through a slot. The uncertainties calculated using these workflows are then used to calculate the validation comparison error and the validation uncertainty for the model following the American Society of Mechanical Engineers (ASME) verification and validation (V&V) 20 standard. These workflows will enable analysts to iterate each element of PCMM more efficiently than if completed without using a NGW workflow. An example of this iterative process is shown in Section 7.2.

42 ENGINEERING↗

Range Safety Flight Elevation Limit Calculation Software

This program was developed to fill a need within the Wallops Flight Facility workflow for automation of the development of vertical plan limit lines used by flight safety officers during the conduct of expendable launch vehicle missions. Vertical plane present-position-based destruct lines have been used by range safety organizations at numerous launch ranges to mitigate launch vehicle risks during the early phase of flight. Various ranges have implemented data submittal and processing workflows to develop these destruct lines. As such, there is significant prior art in this field. The ElLimits program was developed at NASA's Wallops Flight Facility to automate the process for developing vertical plane limit lines using current computing technologies. The ElLimits program is used to configure launch-phase range safety flight control lines for guided missiles. The name of the program derives itself from the fundamental quantity that is computed - flight elevation limits. The user specifies the extent and resolution of a grid in the vertical plane oriented along the launch azimuth. At each grid point, the program computes the maximum velocity vector flight elevation that can be permitted without endangering a specified back-range location. Vertical plane x-y limit lines that can be utilized on a present position display are derived from the flight elevation limit data by numerically propagating 'streamlines' through the grid. The failure turn and debris propagation simulation technique used by the application is common to all of its analysis options. A simulation is initialized at a vertical plane grid point chosen by the program. A powered flight failure turn is then propagated in the plane for the duration of the so-called RSO reaction time. At the end of the turn, a delta-velocity is imparted, and a ballistic trajectory is propagated to impact. While the program possesses capability for powered flight failure turn modeling, it does not require extensive user inputs of vehicle characteristics (e.g., thrust and aerodynamic data), nor does it require reams of turn data after the traditional fashion of the Air Force ranges. The program requires a nominal trajectory table (time, altitude, range, velocity, and flight elevation) and makes heavy use of it to initialize and model a failure turn.

Lanzi, Raymond J↗

DOE High Performance Computing Operational Review (HPCOR): Enabling Data-Driven Scientific Discovery at HPC Facilities

U.S. Department of Energy (DOE) High Performance Computing (HPC) facilities are on the verge of a paradigm shift in the way they deliver systems and services to science and engineering teams. Research projects are producing a wide variety of data at unprecedented scale and level of complexity, with community-specific services that are part of the data collection and analysis workflow. On June 18-19, 2014 representatives from six DOE HPC centers met in Oakland, CA at the DOE High Performance Operational Review (HPCOR) to discuss how they can best provide facilities and services to enable large-scale data-driven scientific discovery at the DOE national laboratories. The report contains findings from that review.

97 MATHEMATICS AND COMPUTING↗

Streaming Readout and Remote Compute

Streaming Readout Data Acquisition systems coupled with distributed resources spread over vast geographic distances present new challenges to the next generation of experiments. High bandwidth modern network connectivity opens the possibility to utilize large, general-use, HTC systems that are not necessarily located close to the experiment. Near real-time response rates and workflow colocation can provide high reliability solutions to ensure efficient use of beam time. This talk will focus on a few technologies currently being developed at Jefferson Lab and in collaboration with ESnet to support fully streaming DAQ systems.

Lawrence, David↗