Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “compute 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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Accelerated Probabilistic Marching Cubes by Deep Learning for Time-Varying Scalar Ensembles

Visualizing the uncertainty of ensemble simulations is challenging due to the large size and multivariate and temporal features of en-semble data sets. One popular approach to studying the uncertainty of ensembles is analyzing the positional uncertainty of the level sets. Probabilistic marching cubes is a technique that performs Monte Carlo sampling of multivariate Gaussian noise distributions for positional uncertainty visualization of level sets. However, the technique suffers from high computational time, making interactive visualization and analysis impossible to achieve. This paper introduces a deep-learning-based approach to learning the level-set uncertainty for two-dimensional ensemble data with a multivariate Gaussian noise assumption. We train the model using the first few time steps from time-varying ensemble data in our workflow. We demonstrate that our trained model accurately infers uncertainty in level sets for new time steps and is up to 170X faster than that of the original probabilistic model with serial computation and 10X faster than that of the original parallel computation.

Han, Mengjiao↗
DOE OSTI2021

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

The numerical integration of the exchange–correlation (XC) potential is one of the primary computational bottlenecks in Gaussian basis set Kohn–Sham density functional theory (KS-DFT). To achieve optimal performance and accuracy, care must be taken in this numerical integration to preserve local sparsity as to allow for near linear weak scaling with system size. This leads to an integration scheme with several performance critical kernels which must be hand optimized for each architecture of interest. As the set of available accelerator hardware goes more diverse, a key challenge for developers of KS-DFT software is to maintain performance portability across a wide range of computational architectures. In this article, we examine a modular software design pattern which decouples the implementation details of performance critical kernels from the expression of high-level algorithmic workflows in a device-agnostic language such as C++; thus allowing for developers to target existing and emerging accelerator hardware within a single code base. We consider the efficacy of such a design pattern in the numerical integration of the XC potential by demonstrating its ability to achieve performance portability across a set of accelerator architectures which are representative of those on current and future U.S. Department of Energy Leadership Computing Facilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Efficient Data Management in Neutron Scattering Data Reduction Workflows at ORNL

Oak Ridge National Laboratory (ORNL) experimental neutron science facilities produce 1.2 TB a day of raw event-based data that is stored using the standard metadata-rich NeXus schema built on top of the HDF5 file format. Performance of several data reduction workflows is largely determined by the amount of time spent on the loading and processing algorithms in Mantid, an open-source data analysis framework used across several neutron sciences facilities around the world. The present work introduces new data management algorithms to address identified input output (I/O) bottlenecks on Mantid. First, we introduce an in-memory binary-tree metadata index that resemble NeXus data access patterns to provide a scalable search and extraction mechanism. Second, data encapsulation in Mantid algorithms is optimally redesigned to reduce the total compute and memory runtime footprint associated with metadata I/O reconstruction tasks. Results from this work show speed ups in wall-clock time on ORNL data reduction workflows, ranging from 11% to 30% depending on the complexity of the targeted instrument-specific data. Nevertheless, we highlight the need for more research to address reduction challenges as experimental data volumes increase.

Godoy, William↗
DOE OSTI2023

Auto-HPCnet: An Automatic Framework to Build Neural Network-based Surrogate for High-Performance Computing Applications

High-performance computing communities are increasingly adopt- ing Neural Networks (NN) as surrogate models in their applications to generate scientific insights. Replacing an execution phase in the application with NN models can bring significant performance im- provement. However, there is a lack of tools that can help domain scientists automatically apply NN-based surrogate models to HPC applications. We introduce a framework, named Auto-HPCnet, to democratize the usage of NN-based surrogates. Auto-HPCnet is the first end-to-end framework that makes past proposals for the NN-based surrogate model practical and disciplined. Auto-HPCnet introduces a workflow to address unique challenges when apply- ing the approximation, such as feature acquisition and meeting the application-specific constraint on the quality of final computation outcome. We show that Auto-HPCnet can leverage NN for a set of HPC applications and achieve 5.50× speedup on average (up to 16.8× speedup and with data preparation cost included) while meeting the application-specific constraint on the final computation quality.

Dong, Wenqian↗
DOE OSTI2023

Predicting Failure Using Deep Learning SAND Report

Accurate prediction of ductile failure is critical to Sandia’s NW mission, but the models are computationally heavy. The costs of including high-fidelity physics and mechanics that are germane to the failure mechanisms are often too burdensome for analysts either because of the person-hours it requires to input them or because of the additional computational time, or both. In an effort to deliver analysts a tool for representing these phenomena with minimal impact to their existing workflow, our project sought to develop modern data-driven methods that would add microstructural information to business-as-usual calculations and expedite failure predictions. The goal is a tool that receives as input a structural model with stress and strain fields, as well as a machine-learned model, and output predictions of structural response in time, including failure. As such, our project spent substantial time performing high-fidelity, three-dimensional experiments to elucidate materials mechanisms of void nucleation and evolution. We developed crystal-plasticity finite-element models from the experimental observations to enrich the findings with fields not readily measured. We developed engineering length-scale simulations of replicated test specimens to understand how the engineering fields evolve in the presence of fine-scale defects. Finally, we developed deep learning convolutional neural networks, and graph-based neural networks to encode the findings of the experiments and simulations and make forward predictions in time for structural performance. This project demonstrated the power of data-driven methods for model development, which have the potential to vastly increase both the accuracy and speed of failure predictions. These benefits and the methods necessary to develop them are highlighted in this report. However, many challenges remain to implementing these in real applications, and these are discussed along with potential methods for overcoming them.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Machine‐Learning‐Driven Exploration of Surface Reconstructions of Reduced Rutile TiO 2

Titanium dioxide (TiO 2 ) is widely used as a catalyst support due to its stability, tunable electronic properties, and surface oxygen vacancies, which are crucial for catalytic processes such as the reverse water-gas shift (RWGS) reaction. Reduced TiO 2 surfaces undergo complex surface reconstructions that endow unique properties but are computationally challenging to describe. In this study, we utilize machine-learning interatomic potentials (MLIPs) integrated with an active-learning workflow to efficiently explore reduced rutile TiO 2 surfaces. This approach enabled the prediction of a phase diagram as a function of oxygen chemical potential, revealing a variety of reconstructed phases, including a previously unreported subsurface shear plane structure. We further investigate the electronic properties of these surfaces and validate our results by comparing experimental and theoretical high-resolution transmission electron microscopy (HRTEM). Our findings provide new insights into how extreme surface reductions influence the structural and electronic properties of TiO 2 , with potential implications for catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Modeling of advanced accelerator concepts

Computer modeling is essential to research on Advanced Accelerator Concepts (AAC), as well as to their design and operation. This paper summarizes the current status and future needs of AAC systems and reports on several key aspects of (i) high-performance computing (including performance, portability, scalability, advanced algorithms, scalable I/Os and In-Situ analysis), (ii) the benefits of ecosystems with integrated workflows based on standardized input and output and with integrated frameworks developed as a community, and (iii) sustainability and reliability (including code robustness and usability).

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Centralized Interactive Phenomics Resource: an integrated online phenomics knowledgebase for health data users

Development of clinical phenotypes from electronic health records (EHRs) can be resource intensive. Several phenotype libraries have been created to facilitate reuse of definitions. However, these platforms vary in target audience and utility. Here, we describe the development of the Centralized Interactive Phenomics Resource (CIPHER) knowledgebase, a comprehensive public-facing phenotype library, which aims to facilitate clinical and health services research. The platform was designed to collect and catalog EHR-based computable phenotype algorithms from any healthcare system, scale metadata management, facilitate phenotype discovery, and allow for integration of tools and user workflows. Phenomics experts were engaged in the development and testing of the site. The knowledgebase stores phenotype metadata using the CIPHER standard, and definitions are accessible through complex searching. Phenotypes are contributed to the knowledgebase via webform, allowing metadata validation. Data visualization tools linking to the knowledgebase enhance user interaction with content and accelerate phenotype development. The CIPHER knowledgebase was developed in the largest healthcare system in the United States and piloted with external partners. The design of the CIPHER website supports a variety of front-end tools and features to facilitate phenotype development and reuse. Health data users are encouraged to contribute their algorithms to the knowledgebase for wider dissemination to the research community, and to use the platform as a springboard for phenotyping. CIPHER is a public resource for all health data users available at https://phenomics.va.ornl.gov/ which facilitates phenotype reuse, development, and dissemination of phenotyping knowledge.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

High-Throughput Data Processing at FRIB Using ESnet

Real-time or nearly real-time (nearline) data processing methods are critical tools as detector technologies and data acquisition (DAQ) systems allow for higher data rates and volumes. The introduction of the energy sciences network (ESnet), a U.S. Department of Energy (DOE) supported high-speed network for scientific research, creates opportunities to leverage the computing power of DOE facilities like the National Energy Research Scientific Computing Center (NERSC). As a first step toward realizing a DOE Office of Science Integrated Research Infrastructure (IRI) pattern, an automated workflow was developed to remotely process data obtained from a nuclear physics experiment at the Facility for Rare Isotope Beams (FRIB) at NERSC with data transferred between FRIB and NERSC over ESnet. The workflow demonstrated the ability to process one week’s worth of experimental data in approximately 90 min and was used successfully for nearline analysis during a recently completed FRIB experiment. Here, a summary of the workflow development and results of recent demonstrations will be presented.

Data processing↗
DOE OSTI2024

CLAS12 remote data-stream processing using ERSAP framework

Implementing a physics data processing application is relatively straightforward with the use of current containerization technologies and container image runtime services, which are prevalent in most high-performance computing (HPC) environments. However, the process is complicated by the challenges associated with data provisioning and migration, impacting the ease of workflow migration and deployment. Transitioning from traditional file-based batch processing to data-stream processing workflows is suggested as a method to streamline these workflows. This transition not only simplifies file provisioning and migration but also significantly reduces the necessity for extensive disk space. Data-stream processing is particularly effective for real-time processing during data acquisition, thereby enhancing data quality assurance. This paper introduces the integration of the JLAB CLAS12 event reconstruction application within the ERSAP data-stream processing framework that facilitates the execution of streaming event reconstruction at a remote data center and enables the return streaming of reconstructed events to JLAB while circumventing the need for temporary data storage throughout the process.

Gyurjyan, Vardan↗
DOE OSTI2020

XACC: a system-level software infrastructure for heterogeneous quantum–classical computing

Quantum programming techniques and software have advanced significantly over the past five years, with a majority focusing on high-level language frameworks targeting remote REST library APIs. As quantum computing architectures advance and become more widely available, lower-level, system software infrastructures will be needed to enable tighter, co-processor programming and access models. In this work, we present XACC, a system-level software infrastructure for quantum–classical computing that promotes a service-oriented architecture to expose interfaces for core quantum programming, compilation, and execution tasks. Additionally, we detail XACC's interfaces, their interactions, and its implementation as a hardware-agnostic framework for both near-term and future quantum–classical architectures. We provide concrete examples demonstrating the utility of this framework with paradigmatic tasks. Our approach lays the foundation for the development of compilers, associated runtimes, and low-level system tools tightly integrating quantum and classical workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Hydrologic Model Data for the East Fork Poplar Creek Watershed Simulated with the Advanced Terrestrial Simulator (ATS): Streamflow and Network Expansion–Contraction Dynamics

This dataset supports hydrologic modeling and stream network expansion–contraction analysis for the East Fork Poplar Creek (EFPC) Watershed in Tennessee. It includes a Jupyter notebook for model setup, model configuration files, simulation outputs, and derived products used to evaluate model performance and investigate stream dynamics under varying hydrologic conditions. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations using a stream-aligned mesh. Outputs include high-resolution time series of streamflow, active network length, water table depth, and related hydrologic variables. Also included are spatially explicit stream persistency indices and classifications of reaches as perennial or non-perennial. These data facilitate reproducibility and support further research on stream intermittency and variability in network extent.The model data archive is organized in following directories:1) model_setup_inputsContains the Watershed Workflow Jupyter notebooks (accessed through any open source code editor), selected input datasets, and resulting ATS input files, including XML files (access through any open source code editor), computational mesh (.exo files can be viewed using Paraview), and meteorological forcing files (.h5 files can be accessed through h5py python package and HDFView open source software). 2) model_outputsIncludes ATS simulation outputs relevant to this study. Time series of spatially integrated or averaged variables (e.g., streamflow, water table depth) are provided as CSV files. Select spatial fields (e.g., ponded depth and water table depth) are saved as pickled Python objects to reduce file size, and can be accessed through pickle package in Python. Key geometry objects from Watershed Workflow—such as the surface mesh and river tree—are also included to support analysis of streamflow persistency and expansion–contraction dynamics. These files can also be accessed through Watershed Workflow Python package.3) model_evaluationProvides observed streamflow time series and field survey-based flow regime classifications used to evaluate model performance. Jupyter notebooks for processing ATS outputs and comparing model predictions with observations to build confidence in the model prior to scientific analysis are also included.4) Q_L_relationshipsContains workflows for generating time series of discharge, active network length, and related hydrologic variables used in the stream network expansion–contraction analysis. Includes routines for delineating baseflow-dominated periods. For each catchment, notebooks and processed data (as pickled DataFrames accessed through Pandas Python package) are provided. 5) figure_scriptsProvides the Jupyter notebooks used to generate the figures presented in the paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

IMPECCABLE: Integrated Modeling Pipeline for COVID Cure by Assessing Better Leads

ABSTRACT The drug discovery process currently employed in the pharmaceutical industry typically requires about 10 years and $2-3 billion to deliver one new drug. This is both too expensive and too slow, especially in emergencies like the COVID-19 pandemic. In silico methodologies need to be improved both to select better lead compounds, so as to improve the efficiency of later stages in the drug discovery protocol, and to identify those lead compounds more quickly. No known methodological approach can deliver this combination of higher quality and speed. Here, we describe an Integrated Modeling PipEline for COVID Cure by Assessing Better LEads (IMPECCABLE) that employs multiple methodological innovations to overcome this fundamental limitation. We also describe the computational framework that we have developed to support these innovations at scale, and characterize the performance of this framework in terms of throughput, peak performance, and scientific results. We show that individual workflow components deliver 100× to 1000× improvement over traditional methods, and that the integration of methods, supported by scalable infrastructure, speeds up drug discovery by orders of magnitudes. IMPECCABLE has screened ~10 11 ligands and has been used to discover a promising drug candidate. These capabilities have been used by the US DOE National Virtual Biotechnology Laboratory and the EU Centre of Excellence in Computational Biomedicine.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Enabling URR Self Shielding Functionality in SAMMY [Slides]

This lecture is on enabling Unresolved Resonance Energy Range (URR) self-shielding functionality in SAMMY. This presentation covers Fiscal Year 2022 milestones, and motivations driving this endeavor. This presentation includes slides depicting the current self-shielding correction workflow. Additionally, this presentation includes a look into the doppler broadening issue and the verification of capture. This lecture concludes with envisioned future work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Navigating Uncertainty: Challenges in Visualizing Ensemble Data and Surrogate Models for Decision Systems

Uncertainty visualization plays a critical role in transforming ensemble simulation data into actionable insights by effectively communicating various dimensions of uncertainty within a system. The emergence of artificial intelligence-driven surrogate models trained on multirun ensemble data offers a transformative opportunity to replace computationally intensive simulations with fast estimates, enabling users to explore data spaces with unprecedented depth and interactivity. However, integrating ensemble data and surrogate models into decision-making workflows and tools introduces novel challenges for uncertainty visualization. These include reconciling and clearly communicating the unique uncertainties associated with ensembles and their surrogate model estimates, and leveraging these approximations to inform actionable decisions. This work explores these challenges in the context of high-dimensional data visualization, bridging discrete datasets with their continuous representations and addressing the complexities of systems that support iterative navigation between input and output spaces. We evaluate the role of uncertainty visualization in fostering intuitive, actionable interactions and identify critical hurdles in advancing this frontier of computational simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

CGSim: A Simulation Framework for Large Scale Distributed Computing Environment

Large-scale distributed computing infrastructures such as the Worldwide LHC Computing Grid (WLCG) require comprehensive simulation tools for evaluating performance, testing new algorithms, and optimizing resource allocation strategies. However, existing simulators suffer from limited scalability, hardwired algorithms, lack of real-time monitoring, and inability to generate datasets suitable for modern machine learning approaches. We present CGSim, a simulation framework for large-scale distributed computing environments that addresses these limitations. Built upon the validated SimGrid simulation framework, CGSim provides high-level abstractions for modeling heterogeneous grid environments while maintaining accuracy and scalability. Key features include a modular plugin mechanism for testing custom workflow scheduling and data movement policies, interactive real-time visualization dashboards, and automatic generation of event-level datasets suitable for AI-assisted performance modeling. We demonstrate CGSim’s capabilities through a comprehensive evaluation using production ATLAS PanDA workloads, showing significant calibration accuracy improvements across WLCG computing sites. Scalability experiments show near-linear scaling for multi-site simulations, with distributed workloads achieving 6 × better performance compared to single-site execution. The framework enables researchers to simulate WLCG-scale infrastructures with hundreds of sites and thousands of concurrent jobs within practical time budget constraints on commodity hardware.

Vatsavai, Sairam Sri [Brookhaven National Laborato↗