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Streaming Data from Experimental Facilities to Supercomputers for Real-Time Data Processing

In this paper we demonstrate direct data streaming from instruments and detectors at a large-scale experimental facility to a supercomputer for real-time data processing and feedback. Streaming data to supercomputers introduces the potential for novel scientific applications and workflow models, including the ability to provide real-time feedback from very large datasets during an experiment and the integration of real-time ML training and inference at scale. We discuss a successful demonstration for real-time processing of data from the Advanced Photon Source (APS) on the Polaris supercomputer using an EPICS-based streaming framework. We describe the capabilities of the streaming framework itself, and outline the architecture that allows us to process experimentally derived data on a supercomputer without file-based data transfers. We present throughput measurements that are indicative of system performance capable of sustaining the expected data production rates of the facility, as well as discuss some outstanding challenges and our future directions.

real-time processing↗

msdlive-cli-distro

MSD-LIVE, the MultiSector Dynamics – Living, Intuitive, Value-adding, Environment, is a flexible and scalable data and code management system combined with a distributed computational platform that will enable MSD researchers to document and archive their data, run their models and analysis tools, and share their data, software, and multi-model workflows within a robust Community of Practice. MSD-LIVE will facilitate a new open, collaborative, resource-rich, technology-facilitated, community-driven way of doing MSD research.

Lansing, Carina↗

Model scripts associated with “Revisiting controls on hyporheic respiration with knowledge-guided machine learning at continental scale”

NOTE: The manuscript associated with this data package is currently in review. The data/scripts may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final scripts and additional metadata. This data package is associated with the publication “Revisiting controls on hyporheic respiration with knowledge-guided machine learning at continental scale” submitted to Environmental Science & Technology (Zheng et al. 2026). The project combines mechanistic process modeling with knowledge-guided machine learning (KGML) to evaluate how organic matter chemistry, microbial biomass, and physical substrate accessibility regulate realized respiration rates across river corridors. All data used in this paper have been previously published and can be accessed at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1729719 (Goldman et al., 2020). This data package contains 3 R-markdown (Rmd) preprocessing scripts for the previously published data and subsequent modelling workflows. The full workflow with input and output data can be found in the associated GitHub repository at https://github.com/jianqiuz/KGML-WHONDRS.

Biogeochemistry↗

Data from: "Towards CONUS-Wide ML-Augmented Conceptually-Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics"

This data package was generated to support the manuscript “Towards CONUS-Wide Machine Learning-Augmented Conceptually Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics.” It provides input files, model outputs, plotting data, scripts, notebooks, and documentation used to develop, evaluate, and reproduce Mass-Conserving Perceptron (MCP)-based hydrologic modeling experiments across 513 selected Catchment Attributes and Meteorology for Large-sample Studies in the United States (CAMELS-US) basins. The files are organized by modeling component and analysis purpose, including rainfall–runoff experiments, snow module experiments, coupled hydrologic-snow experiments, Long Short-Term Memory (LSTM) benchmark results, model skill metrics, initialization and epoch records, cell-state normalization files, Akaike Information Criterion (AIC)-based model comparison files, and data used to generate manuscript figures. Tabular files can be opened using standard spreadsheet software or Python/R data-analysis tools. Python scripts, Jupyter notebooks, and selected MATLAB scripts are included for model execution, postprocessing, plotting, and statistical analysis. Quality assurance and quality control were conducted through the source-data selection and modeling workflow. Meteorological forcing, streamflow, and static catchment attributes were derived from the CAMELS-US dataset, and snow water equivalent data were derived from the University of Arizona (UA) Snow Water Equivalent dataset. Selected basins and time periods were screened during the associated research workflow to avoid missing observations or poor-quality cases. Static geospatial features were processed primarily using Quantum Geographic Information System (QGIS) and Geospatial Data Abstraction Library (GDAL) workflows. Additional details are provided in the associated manuscript and documentation.

ESS-DIVE CSV File Formatting Guidelines Reporting ↗

MDDC Multi-Length Scale Data Architecture Contribution Report – PNNL, INL, ANL, LANL and ORNL

This report offers a comprehensive view of data streams currently generated at Pacific Northwest National Laboratory, Idaho National Laboratory, Argonne National Laboratory, Los Alamos National Laboratory, and Oak Ridge National Laboratory set to integrate into the evolving Multi-Dimensional Data Correlation framework at Oak Ridge National Laboratory. Developed by the Advanced Materials and Manufacturing Technologies program, the Multi-Dimensional Data Correlation framework serves as a cutting-edge software to manage data relevant to advanced manufacturing and material behavior in advanced reactors. The report defines data streams, highlights their generation methods and visualization methods both for experimental and computational aspects relevant to the Advanced Materials and Manufacturing Technologies project. A logical next step for this work is to integrate the MDDC framework into PNNL’s, INL’s, ANL’s, LANL’s and ORNL’s fabrication, experimentation, and modelling workflows. This would require setting up the MDDC framework at PNNL, INL, ANL, and LANL and integrating it into the data collection and storage for these different activities.

36 MATERIALS SCIENCE↗

Assessment of Microstructure Prediction Capabilities for Powder Bed Fusion Stainless Steel 316

The Advanced Materials and Manufacturing Technologies program aims to accelerate the development, qualification, demonstration, and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy. However, the characteristic process-structure-property relationships of additive manufacturing (AM) materials pose challenges for the qualification and certification of AM nuclear components. In particular, component-scale variations in microstructure and properties can be driven by localized changes in melt pool dynamics due to how process parameters interact with different part geometries. Computational modeling tools can play a crucial role in predicting and controlling this variability. This report presents final results on process modeling tools designed to predict microstructure variability in additively manufactured stainless steel 316 parts. It details the software packages and physical modeling approaches employed to simulate an AM component within an automated process modeling workflow. Results are demonstrated through comparisons between predicted microstructures and experimental measurements across various representative processing conditions. The report concludes by discussing identified challenges and future opportunities for connecting the developed simulation workflow with mechanics simulations for prediction of part performance.

36 MATERIALS SCIENCE↗

Understanding Uncertainty in Microstructure Evolution and Constitutive Properties in Additive Process Modeling

Coupled process–microstructure–property modeling, and understanding the sources of uncertainty and their propagation toward error in part property prediction, are key steps toward full utilization of additive manufacturing (AM) for predictable quality part development. The OpenFOAM model for process conditions, the ExaCA model for as-solidified grain structure, and the ExaConstit model for constitutive mechanical properties are used as part of the ExaAM modeling framework to examine a few of the various sources of uncertainty in the modeling workflow. In addition to “random” uncertainty (due to random number generation in the orientations and locations of grains present), the heterogeneous nucleation density N 0 and the mean substrate grain spacing S 0 are varied to examine their impact of grain area development as a function of build height in the simulated microstructure. While mean grain area after 1 mm of build is found to be sensitive to N 0 and S 0 , particularly at small N 0 and large S 0 (despite some convergence toward similar values), the resulting grain shapes and overall textures develop in a reasonably similar manner. As a result of these similar textures, ExaConstit simulation using ExaCA representative volume elements (RVEs) from various permutations of N 0 , S 0 , and location within the build resulted in similar yield stress, stress–strain curve shape, and stress triaxiality distributions. It is concluded that for this particular material and scan pattern, 15 layers is sufficient for ExaCA texture and ExaConstit predicted properties to become relatively independent of additional layer simulation, provided that reasonable estimates for N 0 and S 0 are used. However, additional layers of ExaCA will need to be run to obtain mean grain areas independent of build height and baseplate structure.

36 MATERIALS SCIENCE↗

NASA Tech Briefs, February 2014

Topics include: JWST Integrated Simulation and Test (JIST) Core; Software for Non-Contact Measurement of an Individual's Heart Rate Using a Common Camera; Rapid Infrared Pixel Grating Response Testbed; Temperature Measurement and Stabilization in a Birefringent Whispering Gallery Resonator; JWST IV and V Simulation and Test (JIST) Solid State Recorder (SSR) Simulator; Development of a Precision Thermal Doubler for Deep Space; Improving Friction Stir Welds Using Laser Peening; Methodology of Evaluating Margins of Safety in Critical Brazed Joints; Interactive Inventory Monitoring; Sensor for Spatial Detection of Single-Event Effects in Semiconductor-Based Electronics; Reworked CCGA-624 Interconnect Package Reliability for Extreme Thermal Environments; Current-Controlled Output Driver for Directly Coupled Loads; Bulk Metallic Glasses and Matrix Composites as Spacecraft Shielding; Touch Temperature Coating for Electrical Equipment on Spacecraft; Li-Ion Electrolytes Containing Flame-Retardant Additives; Autonomous Robotic Manipulation (ARM); CARVE Log; Platform Perspective Toolkit; Convex Hull-Based Plume and Anomaly Detection; Pre-Filtration of GOSAT Data Using Only Level 1 Data and an Intelligent Filter to Remove Low Clouds; Affordability Comparison Tool - ACT; "Ascent - Commemorating Shuttle" for iPad; Cassini Mission App; Light-Weight Workflow Engine: A Server for Executing Generic Workflows; Model for System Engineering of the CheMin Instrument; Timeline Central Concepts; Parallel Particle Filter Toolkit; Particle Filter Simulation and Analysis Enabling Non-Traditional Navigation; Quasi-Terminator Orbits for Mapping Small Primitive Bodies; The Subgrid-Scale Scalar Variance Under Supercritical Pressure Conditions; Sliding Gait for ATHLETE Mobility; and Automated Generation of Adaptive Filter Using a Genetic Algorithm and Cyclic Rule Reduction.

Source record↗

Thermomechanical Property Prediction of Amorphous and Crystal PEKK via Molecular Dynamics

Traditionally, advanced aerospace composites have been manufactured using thermoset resins. However, recently, thermoplastics have been investigated for use in the manufacturing of composite materials due to their unique manufacturing characteristics. Thermoplastic resins can be reshaped and formed, along with the added benefit of being recyclable, which thermoset resin cannot. Thermoplastic materials undergo a crystallization process during manufacturing which affects the percent crystallinity of the material. The crystallization needs to be understood better to maximize the potential of thermoplastic resins. PEKK is a thermoplastic material with good chemical, thermal, and mechanical loading resistance. PEKK is also a material NASA is interested in for developing new bonded joint technology. The crystalline microstructure of PEKK is at the micrometer length scale, and it is of interest to model the effects of the crystallinity structure on PEKK’s bulk properties. Molecular dynamics (MD) is a simulation tool that allows for property-structure relationships between atomistic structure and nanometer-length portions of a material. This makes MD a useful tool for developing the structure-property relationship of PEKK. However, the micrometer length scale of PEKK’s crystal structure is too large for MD. Thus, a hybrid approach to modeling PEKK’s microstructure is proposed in this work where MD models are built of both the amorphous and crystalline phases of PEKK. The engineering material properties can be obtained using MD at the nanometer length scale. A micromechanics approach can then generate the micrometer length scale of the crystallinity and the effective properties can be homogenized. The objective of this paper is to show the MD model workflow and the MD-predicted properties of PEKK. The properties can then be homogenized with different crystalline percentages to build design graphs that can be used to tailor PEKK for specific composite applications.

poly ether ketone ketone↗

Pre-metered coating flow models with Goma 7: Workflow Tutorial

Tutorials for modeling of slot-die and slide-die coating flows with Goma 7, an open source finite element code, are presented. The tutorials cover the workflow to attaining steady state solutions for these flows, and continuation strategies for navigating the operating windows. Advanced topics of coating window prediction, automated multiparameter continuation, non-Newtonian rheology, dynamic contact line modeling, and some more solution strategies are also covered.

08 HYDROGEN↗

Integrating Ultra-Coarse-Grained Protein Models into Accessible Workflows for Multiscale Molecular Dynamics

To capture protein conformational transitions using molecular dynamics (MD), several simulation resolutions covering different spatial and temporal scales are typically needed. All-atom (AA) simulations provide fine resolution, but are computationally infeasible for large systems over longer durations. Coarse-grained (CG) and ultra-coarse-grained (UCG) models have a lower resolution and computational cost while still being able to conserve essential protein features. Prior work on a Multiscale Machinelearned Modeling Infrastructure (MuMMI) combined both AA and CG simulations to study RAS-RAF protein interactions, leveraging CG models for longer time scales and using AA to investigate unusual conformations in greater detail. However, MuMMI is still resource-intensive, and this study aims to maximize exploration of the protein conformational space while reducing computational cost. In this paper, we build on prior work that integrates UCG models based on heterogeneous elastic network modeling (hENM) into the MuMMI workflow. We demonstrate that UCG models enable accurate sampling of protein conformations, focusing on simulating RAS-RAF protein interactions. Using higher-resolution CG Martini simulation data, we can automatically refine intramolecular interactions in UCG models. We present a scalable Python package that uses fluctuations observed in higher-resolution CG Martini simulations to estimate bond coefficients of the UCG model. We built novel machine learning-based backmapping methods to recover more detailed CG Martini structures from UCG structures, using diffusion models to learn the mapping between scales. Finally, we present UCG-mini-MuMMI, an accessible and less compute-intensive version of MuMMI as a resource for the scientific community. Incorporating UCG models into MD studies is applicable to a broad range of systems and proteins, and our study offers insights into the advantages and limitations of these methods.

Chemical structure↗

Experimental workflow to estimate model parameters for evaluating long term viscoelastic response of CO2 storage caprocks

Understanding the time-dependent behavior of reservoir and sealing formations is critical to assessing risks associated with geological carbon storage since time-dependent deformation strongly influences mechanical responses of some rock types. Many studies have evaluated the risk of CO2 leakage and induced seismicity by assuming poroelastic rheology in sealing formations. Few have considered viscoelastic or other time-dependent responses, where the existing literature adopts 1D models to represent long-term time-dependent responses. This is primarily because to date, the general form of a reasonable 3D time-dependent model for rocks remains unclear. In this paper, we address this unclear issue by proposing a new workflow to select constitutive modeling parameters to evaluate if a 3D viscoelastic model is reasonable using several-hour-long experimental data and a power-law response to extrapolate to the decades-long time frames of interest in geologic carbon storage. To provide experimental data, we conducted multi-level loading/unloading triaxial relaxation tests with four rock types. The experimental results showed that the maximum load relaxation observed is approximately 49%, with some rock types showing as little as 1.4%. Using a simple linear viscoelastic model, parameters were chosen such that a maximum deviation of 1.5 MPa in axial stress and 7 MPa in radial stress was attained with the extrapolated 30-year data. We found that a reasonable parameter range for the normalized elastic modulus is 0.1~2 for rocks with significant time-dependent responses and 0.01~0.06 for those with small time-dependent responses. No matter how significant time-dependent responses are for rocks considered, our results showed that the relaxation time has a general range of 1~10^10 s, whose time scale can be one or two orders higher than a time frame typically envisioned for CO2 injection projects.

Stress relaxation, 3D time-dependent model, viscoe↗

Integrated End-to-end Performance Prediction and Diagnosis for Extreme Scientific Workflows

This report details recent progress for the ASCR funded project “Integrated End-to-end Performance Prediction and Diagnosis for Extreme Scientific Workflows”. We refer to the project as IPPD/2, reflecting the 2017 renewal under expanded scope and partners In IPPD/2, we increased our research scope to include data motion. We are focusing on three major aspects: a) observe how data is generated, distributed, and used; b) analyze how data is (repeatedly) consumed with a focus both on repeated patterns and anomalies; and c) explore how to optimize data motion. This new work on data motion will augment and complement IPPD/2’s research that focused on the computational aspects of tasks. We leverage and extend our existing tools and demonstrate our work on the Belle II workflow suite as well as on workflows from NSLS-II. The highlights of our work are as follows: Provenance for Workflows: Provenance is used to provide information enabling quality control, re-run computational workflows, and reproduce results. IPPD/2 has been building a scalable provenance management system that enables the capture of provenance from the high-level workflow through all relevant system levels in one integrated environment. Leveraging this work, our recent efforts have included using provenance as an enabling technique. Workload characterization: Leveraging provenance and analysis, we characterize data movement within network, storage, and memory over a variety of workloads. This characterization enables an understanding by performance analysts and application developers of the range of behaviors that could be expected. Performance Prediction for Workflows: The goal of modeling distributed workflows is to understand performance bottlenecks and enable more intelligent task scheduling to optimize selected metrics of interest (e.g., task throughput or output data rate). IPPD/2 has utilized both analytical and AI/ML modeling methodologies for performance modeling. Advanced Scheduling and Fault Modeling for Workflows: Scheduling of large-scale scientific workflows on geographically distributed resources is a challenging problem. To improve workflow throughput, we combined novel scheduling algorithms with task predictions from performance modeling and fault modeling. Dynamically Alleviating Bottlenecks in Workflows: Exploiting our provenance, analysis, and modeling efforts, we have explored and developed several techniques for dynamically detecting and alleviating bottlenecks in data movement. In particular, we have spent considerable effort demonstrating our techniques on production-like workflow configurations.

97 MATHEMATICS AND COMPUTING↗

Toward A Method for Scaling Human Body Models in an IMU-Based Workflow

- Scaled biomechanical models can more accurately inform crew health decisions when tailored to the wide range of astronaut sizes. One component to improve scaling of existing models to better represent each unique astronaut’s size is the individual length scaling of limbs. Traditionally, limb lengths are determined by motion capture or manual measurement. - A new method is herein proposed for length scaling which can be done by measuring linear and angular accelerations at a desired point during isolated motion around a point of rotation, then calculating the distance between the desired point and point of rotation. - When an Inertial Measurement Unit (IMU) device is placed at the distal point of a limb, the isolated motion is about that limb’s proximal joint. This method of scaling limb segments can be used for any limb that has an easily defined proximal joint for the limb to rotate around including hands, arms, legs, feet. - Calculated limb lengths are then used to scale models to each unique astronaut’s size, thereby improving the applicability of the model. - This method was investigated as a possible away to obtain scaling information in data collections where IMUs are worn, but optical motion capture may not always be available, such as inside spacesuits or during crew exercise on the International Space Station.

E. K. Marecki↗

A population data-driven workflow for COVID-19 modeling and learning

CityCOVID is a detailed agent-based model that represents the behaviors and social interactions of 2.7 million residents of Chicago as they move between and colocate in 1.2 million distinct places, including households, schools, workplaces, and hospitals, as determined by individual hourly activity schedules and dynamic behaviors such as isolating because of symptom onset. Disease progression dynamics incorporated within each agent track transitions between possible COVID-19 disease states, based on heterogeneous agent attributes, exposure through colocation, and effects of protective behaviors of individuals on viral transmissibility. Throughout the COVID-19 epidemic, CityCOVID model outputs have been provided to city, county, and state stakeholders in response to evolving decision-making priorities, while incorporating emerging information on SARS-CoV-2 epidemiology. Here we demonstrate our efforts in integrating our high-performance epidemiological simulation model with large-scale machine learning to develop a generalizable, flexible, and performant analytical platform for planning and crisis response.

97 MATHEMATICS AND COMPUTING↗

TOWARD A METHOD FOR SCALING HUMAN BODY MODELS IN AN IMU-BASED WORKFLOW

BACKGROUND Scaled biomechanical models can more accurately inform crew health decisions when tailored to the wide range of astronaut sizes. One component to improve scaling of existing models to better represent each unique astronaut’s size is the individual length scaling of limbs. Traditionally, these lengths are determined by motion capture or manual measurement. A new method is herein proposed for length scaling which can be done by measuring linear and angular accelerations at a desired point during isolated motion around a point of rotation, then calculating the distance between the desired point and point of rotation. When an Inertial Measurement Unit (IMU) device is placed at the distal point of a limb, the isolated motion is about that limb’s proximal joint. For example, to measure forearm length, an IMU is placed at the wrist, the point of rotation is at the elbow, and the isolated motion is forearm flexion and extension. These calculated lengths are then used to scale models to each unique astronaut’s size, thereby improving the applicability of the model. This method of scaling limb segments can be used for any limb that has an easily defined proximal joint for the limb to rotate around including hands, arms, legs, feet. Utilizing IMUs for data collection also provides the synergistic ability to record data without a dedicated space in a room with many cameras, therefore reducing the data collection footprint, or record data where optical motion capture is not possible, such as inside a spacesuit. METHODS AND RESULTS To test this method, upper body data collection was performed with 5 Xsens DOT IMUs on a single subject. IMUs consist of an accelerometer, a gyroscope, and a magnetometer which collect linear acceleration, angular velocity, and magnetic fluctuations, respectively. Before any ground-based laboratory collection, the magnetic fluctuations are used to correct the heading of the IMU in space relative to the Earth’s magnetic field. The direct measurement of angular velocity is integrated to calculate angular acceleration. Then the linear acceleration ( a ) and angular acceleration (α) are solved using r = at/α to calculate the radius, which in this case is the distance between the IMU and the point of rotation (i.e., segment length). The IMU must be placed at the most distal point of the limb being measured (i.e., ankle if measuring lower leg length) and the test plan must consist of an isolated motion about that limb’s proximal joint (i.e., knee flexion and extension if measuring lower leg length). The distances (radii) calculated at every time interval were filtered (bandpass filter keeping 5th-90th percentile data) to eliminate outliers and spurious data that occur when the isolated motion was stopped or nearly stopped. The remaining distances were averaged, resulting in the calculated limb length. Scaling factors were then computed by dividing the calculated limb length by the unscaled model’s length. These scale factors are plugged into the Scale Tool in OpenSim [1,2] to apply the scaling to the OpenSim Full Body Rajagopal Model [3,4]. Manual measurements of limb lengths were taken before data collection started and used for comparing against the calculated lengths. The Anthropometric Survey of US Army Personnel (ANSUR II) [5] was also used as a third source of reference for limb length measurements. The following measurements were retrieved from the subject before data collection: 34.5 cm from L1 to C7 (thorax), 25.7 cm from C7 Joint Center (JC) to head vertex (neck and head), 36.3 cm from shoulder JC to elbow JC (humerus), 29.5 cm from elbow JC to wrist JC (forearm), and 16.2 cm from clavicle to acromion (clavicle). Of those five, forearm and humerus lengths were calculated using this proposed method to obtain preliminary results. The forearm length after filtering and averaging was calculated to be 37.6 cm. This is a 28% overestimation from the measured forearm length (29.5 cm). The humerus length after filtering and averaging was calculated to be 47.8 cm. This is a 31% difference from the measured subject length (36.3 cm). Sources of error include imperfect isolated motion (method currently expects that motion should be perfectly circular in a 2D plane, include no rotation of the IMU, and be relatively smooth; a more secure IMU attachment method will help), unrefined filter techniques (removed highest and lowest values with 20% high and low pass filters and no smoothing filters), arbitrary removal of stopped or near stopped data (kept data for only a short range before and after the angular velocity peaking), and a more representative method for removing gravitational acceleration is needed (current method is to zero all accelerations against a baseline taken just before the isolated motion which does not account for the gravitational acceleration changed due to IMU rotation during movement). Addressing these error sources will improve the accuracy of the limb length calculation. Next steps include creating a method for whole-body scaling estimation using individual limb scale factors. Continued pursuit of these techniques is expected to enable acquiring anthropometric information using only IMUs in real-time.

E. K. Marecki↗