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Report for the ASCR Workshop on the Management and Storage of Scientific Data

The purpose of this workshop is to identify priority research directions in the area of data management for high-performance and scientific computing above and beyond HPC’s traditional "the parallel file system is the data-management system" model. Supporting the breadth of the DOE mission, including the explosion of AI uses and the growing needs of experimental and observational science, motivates revisiting our assumptions about data management. There are many facets of this topic to explore including: (1) Interfaces for accessing data that resides on traditional persistent storage as well as memory devices; (2) Storage-system architecture design that supports scientific workflows on varied hierarchical storage and networking devices; (3) Devising metadata management infrastructure to support FAIR principles (Findability, Accessibility, Interoperability, and Reusability); (4) Capturing provenance information about scientific data; (5) Utilizing AI to learn I/O patterns of emerging workloads for efficient data management; (6) Providing data management support for AI and complex workflows; and (7) Understanding the overlap between traditional storage systems and I/O (SSIO) efforts and data management. While the program committee has identified these topics as important areas for discussion, we welcome position papers from the community that propose additional topics of interest for discussion at the workshop. The workshop agenda will include breakout sessions for discussing these and selected topic areas to inform priority research directions for data management for high-performance and scientific computing.

97 MATHEMATICS AND COMPUTING↗

Rigorous justification for the space–split sensitivity algorithm to compute linear response in Anosov systems

Ruelle gave a formula for linear response of transitive Anosov diffeomorphisms. Recently, practically computable realizations of Ruelle's formula have emerged that potentially enable sensitivity analysis of certain high-dimensional chaotic numerical simulations encountered in the applied sciences. In this paper, we provide full mathematical justification for the convergence of one such efficient computation, the space–split sensitivity, or S3, algorithm. In S3, Ruelle's formula is computed as a sum of two terms obtained by decomposing the perturbation vector field into a coboundary and a remainder that is parallel to the unstable direction. Such a decomposition results in a splitting of Ruelle's formula that is amenable to efficient computation. Here, we prove the existence of the S3 decomposition and the convergence of the computations of both resulting components of Ruelle's formula.

97 MATHEMATICS AND COMPUTING↗

Using XR for Improving Scientific Discovery With Numerical Weather Models

Earth science (ES) digital twins will help us understand the complex interactions and interrelationships that make up our Earth system and the impacts of earth science phenomena on it. Our work addresses two underdeveloped areas in current ES digital twin work: improving the understanding and interaction with ES model outputs by using Virtual and Mixed Reality (XR) tools and improving the non-intuitive mapping of continuous ES natural phenomena to gridded reference frames in current numerical models. Traditionally, scientists working on ES view and analyze the results of calculated or measured observables with static 1-dimensional (1D), 2D or 3D plots displayed on flat computer screens or paper. Using such limited mediums, it can be very difficult to identify, track and understand the evolution of key features due to poor viewing angles and the nature of flat computer screens. In addition, numerical models, such as the NASA Goddard Earth Observing System (GEOS) ES model, are almost exclusively formulated, visualized and analyzed in an Eulerian reference frame with fixed grid points in space and time. However, ES phenomena such as convective clouds, hurricanes and wildfire smoke plumes are visualized and analyzed in a Lagrangian reference frame: therefore it is often difficult and unnatural to understand these phenomena in relation to each other, visualized either in an Eulerian or Lagrangian context. In 3D visualizations, data generally takes one of three forms: gridded (e.g., voxelized) data, where space is divided into regions; point clouds, where data is represented as a set of points; and meshes, where objects are rendered as surfaces composed of small polygons (usually triangles). A gridded, Eulerian reference frame has been the default representation for the 2D visual analysis of atmospheric data in part because the numerical methods used to generate atmospheric model data in the first place use a gridded approach, with equations defining the relationships between the physical variables in each of a grid's cells across successive timesteps. In our work, we are particularly interested in data from GEOS. Another reason why gridded representations tend to be used for visualizing data from such models is because trajectories are difficult to interpret from representations on 2D surfaces, due to line-of-sight ambiguity. Instead of a fixed grid from GEOS, we embed a trajectory model to simulate particles' movement throughout a GEOS run. We then ingest these particle trajectories as animated point clouds with a NASA open source XR toolkit, the Mixed Reality Exploration Toolkit (MRET), and merge GEOS data with ES phenomena data onto one combined visualization that the user can intuitively interact with. Efficient rendering of arbitrarily large point clouds is an ongoing challenge being addressed by the computer science community, with the GPU-based optimizations and efficient GPU memory utilization a common theme of recent advances, especially for XR, where sustained high frame rate is mandatory to save the user from suffering due to simulation sickness. In this work, we describe and evaluate our progress in choosing and implementing appropriate methods for rendering arbitrarily large point clouds within MRET for XR. While tracking the XR headset enables the immersion of a user within a 3D scene of a data visualization, tracking of XR handheld controllers or user’s hands enables us to implement intuitive user interactions with the visualized datasets. Conventional tools require a user working with an ES visualization to conduct many interactions to commit their intended selections or manipulations with a visualized dataset; for example to specify a set of points in 3D space. Doing so in a 2D flat screen interface has traditionally required specifying a set of points in three distinct 2D coordinate systems (XY, XZ, and YZ), which is cumbersome. In other scientific domains, it has been shown that specifying or selecting a location or volume in XR using handheld controllers or tracked hands allows for greater speed and accuracy. We anticipate the same will hold true for atmospheric data, and we will share initial results of measuring the utility of such an interface. Notably, as the data being visualized is generated by GEOS as a prediction based on initial conditions, an intended application of our tool is to serve as part of an iterative feedback loop. Through XR, a scientist will review and manipulate a GEOS model run, modifying the conditions as needed to do subsequent runs of GEOS. Thereby, XR-based improvements to speed and accuracy of 3D tagging of points minimizes the effort required by both the scientist and the computer cluster conducting the necessary calculations.

Thomas Grubb↗

MO-FG-202-01: A Fast Yet Sensitive EPID-Based Real-Time Treatment Verification System

Purpose: To create a real-time EPID-based treatment verification system which robustly detects treatment delivery and patient attenuation variations. Methods: Treatment plan DICOM files sent to the record-and-verify system are captured and utilized to predict EPID images for each planned control point using a modified GPU-based digitally reconstructed radiograph algorithm which accounts for the patient attenuation, source energy fluence, source size effects, and MLC attenuation. The DICOM and predicted images are utilized by our C++ treatment verification software which compares EPID acquired 1024×768 resolution frames acquired at ∼8.5hz from Varian Truebeam™ system. To maximize detection sensitivity, image comparisons determine (1) if radiation exists outside of the desired treatment field; (2) if radiation is lacking inside the treatment field; (3) if translations, rotations, and magnifications of the image are within tolerance. Acquisition was tested with known test fields and prior patient fields. Error detection was tested in real-time and utilizing images acquired during treatment with another system. Results: The computational time of the prediction algorithms, for a patient plan with 350 control points and 60×60×42cm^3 CT volume, is 2–3minutes on CPU and <27 seconds on GPU for 1024×768 images. The verification software requires a maximum of ∼9ms and ∼19ms for 512×384 and 1024×768 resolution images, respectively, to perform image analysis and dosimetric validations. Typical variations in geometric parameters between reference and the measured images are 0.32°for gantry rotation, 1.006 for scaling factor, and 0.67mm for translation. For excess out-of-field/missing in-field fluence, with masks extending 1mm (at isocenter) from the detected aperture edge, the average total in-field area missing EPID fluence was 1.5mm2 the out-of-field excess EPID fluence was 8mm^2, both below error tolerances. Conclusion: A real-time verification software, with EPID images prediction algorithm, was developed. The system is capable of performing verifications between frames acquisitions and identifying source(s) of any out-of-tolerance variations. This work was supported in part by Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗

A Global Repository for Planet-Sized Experiments and Observations

Working across U.S. federal agencies, international agencies, and multiple worldwide data centers, and spanning seven international network organizations, the Earth System Grid Federation (ESGF) allows users to access, analyze, and visualize data using a globally federated collection of networks, computers, and software. Its architecture employs a system of geographically distributed peer nodes that are independently administered yet united by common federation protocols and application programming interfaces (APIs). The full ESGF infrastructure has now been adopted by multiple Earth science projects and allows access to petabytes of geophysical data, including the Coupled Model Intercomparison Project (CMIP) output used by the Intergovernmental Panel on Climate Change assessment reports. Data served by ESGF not only include model output (i.e., CMIP simulation runs) but also include observational data from satellites and instruments, reanalyses, and generated images. Metadata summarize basic information about the data for fast and easy data discovery.

Earth Systems Grid Federation (ESGFC)↗

Thermoelectricity in transition metal compounds: The role of spin disorder

Here, at room temperature and above, most magnetic materials adopt a spin-disordered (paramagnetic) state whose electronic properties can differ significantly from their low-temperature, spin-ordered counterparts. Yet computational searches for new functional materials usually assume some type of magnetic order. In the present work, we demonstrate a methodology to incorporate spin disorder in computational searches and predict the electronic properties of the paramagnetic phase. We implement this method in a high-throughput framework to assess the potential for thermoelectric performance of 1350 transition-metal sulfides and find that all magnetic systems we identify as promising in the spin-ordered ground state cease to be promising in the paramagnetic phase due to disorder-induced deterioration of the charge carrier transport properties. We also identify promising non-magnetic candidates that do not suffer from these spin disorder effects. In addition to identifying promising materials, our results offer insights into the apparent scarcity of magnetic systems among known thermoelectrics and highlight the importance of including spin disorder in computational searches.

36 MATERIALS SCIENCE↗

DCA++

With the DCA++ project, we aim to gain insight into the fascinating physics of strongly correlated electron systems by employing modern quantum cluster methods. The DCA++ code provides a state of the art implementation of the dynamical cluster approximation (DCA) and its DCA+ extension. High scalability and portable performance allow to exploit today's leadership computing systems.

SciDAC↗

Collaborative Research: Towards Advanced Understanding and Predictive Capability of Climate Change in the Arctic Using a High-Resolution Regional Arctic Climate System Model

The motivation for this project was to advance the science of climate change and prediction in the Arctic region. Its primary goals were to (i) develop a state-of-the-art Regional Arctic Climate system Model (RACM) including high-resolution atmosphere, land, ocean, sea ice and land hydrology components and (ii) to perform extended numerical experiments using high performance computers to minimize uncertainties and fundamentally improve current predictions of climate change in the northern polar regions. These goals were realized first through evaluation studies of climate system components via one-way coupling experiments. Simulations were then used to examine the effects of advancements in climate component systems on their representation of main physics, time-mean fields and to understand variability signals at scales over many years. As such this research directly addressed some of the major science objectives of the BER Climate Change Research Division (CCRD) regarding the advancement of long-term climate prediction.

54 ENVIRONMENTAL SCIENCES↗

A Overview of New Technologies Driving Innovation in the Airborne Science Community

Following a more than a century of scientific aircraft and ballooning there is a sense that a renaissance of sorts is at hand in the aviation industry. The advent of incredibly miniaturized autopilots, inertial navigation systems, GPS antennae, and payloads has sparked a revolution in manned and unmanned aircraft. Improved SATCOM and onboard computing has enabled realtime data processing and improved transfer of data on and off the aircraft, making flight planning and data collection more efficient and effective. Electric propulsion systems are scaling up to larger and larger vehicles as evidenced by the NASA GL-10, which is leading to a new X-plane and is leading to renewed interest in personal air vehicles. There is also significant private and government investments in the development of High Altitude, Long Endurance (HALE) aircraft. This presentation will explore how such developments are likely to improve our ability to observe earth systems processes from aircraft by providing an overview of current NASA Airborne Science capabilities, followed by a brief discussion of new technologies being applied to Airborne Science missions, and then conclude with an overview of new capabilities on the horizon that are likely to be of interest to the Earth Science community.

airborne science↗

An Overview of New Technologies Driving Innovation in the Airborne Science Community

Following a more than a century of scientific aircraft and ballooning there is a sense that a renaissance of sorts is at hand in the aviation industry. The advent of incredibly miniaturized autopilots, inertial navigation systems, GPS antennae, and payloads has sparked a revolution in manned and unmanned aircraft. Improved SATCOM and onboard computing has enabled realtime data processing and improved transfer of data on and off the aircraft, making flight planning and data collection more efficient and effective. Electric propulsion systems are scaling up to larger and larger vehicles as evidenced by the NASA GL-10, which is leading to a new X-plane and is leading to renewed interest in personal air vehicles. There is also significant private and government investments in the development of High Altitude, Long Endurance (HALE) aircraft. This presentation will explore how such developments are likely to improve our ability to observe earth systems processes from aircraft by providing an overview of current NASA Airborne Science capabilities, followed by a brief discussion of new technologies being applied to Airborne Science missions, and then conclude with an overview of new capabilities on the horizon that are likely to be of interest to the Earth Science community.

airborne science↗

Erasure conversion in a high-fidelity Rydberg quantum simulator

Minimizing and understanding errors is critical for quantum science, both in noisy intermediate scale quantum (NISQ) devices and for the quest towards fault-tolerant quantum computation. Rydberg arrays have emerged as a prominent platform in this context with impressive system sizes and proposals suggesting how error-correction thresholds could be significantly improved by detecting leakage errors with single-atom resolution, a form of erasure error conversion. However, two-qubit entanglement fidelities in Rydberg atom arrays have lagged behind competitors and this type of erasure conversion is yet to be realized for matter-based qubits in general. Here we demonstrate both erasure conversion and high-fidelity Bell state generation using a Rydberg quantum simulator. When excising data with erasure errors observed via fast imaging of alkaline-earth atoms, we achieve a Bell state fidelity of $\ge 0.997{1}_{-13}^{+10}$ , which improves to $\ge 0.998{5}_{-12}^{+7}$ when correcting for remaining state-preparation errors. We further apply erasure conversion in a quantum simulation experiment for quasi-adiabatic preparation of long-range order across a quantum phase transition, and reveal the otherwise hidden impact of these errors on the simulation outcome. Our work demonstrates the capability for Rydberg-based entanglement to reach fidelities in the 0.999 regime, with higher fidelities a question of technical improvements, and shows how erasure conversion can be utilized in NISQ devices. These techniques could be translated directly to quantum-error-correction codes with the addition of long-lived qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

EQSIM—A multidisciplinary framework for fault-to-structure earthquake simulations on exascale computers part I: Computational models and workflow

Computational simulations have become central to the seismic analysis and design of major infrastructure over the past several decades. Most major structures are now “proof tested” virtually through representative simulations of earthquake-induced response. More recently, with the advancement of high-performance computing (HPC) platforms and the associated massively parallel computational ecosystems, simulation is beginning to play a role in increased understanding and prediction of ground motions for earthquake hazard assessments. However, the computational requirements for regional-scale geophysics-based ground motion simulations are extreme, which has restricted the frequency resolution of direct simulations and limited the ability to perform the large number of simulations required to numerically explore the problem parametric space. In this article, recent developments toward an integrated, multidisciplinary earth science-engineering computational framework for the regional-scale simulation of both ground motions and resulting structural response are described with a particular emphasis on advancing simulations to frequencies relevant to engineered systems. This multidisciplinary computational development is being carried out as part of the US Department of Energy (DOE) Exascale Computing Project with the goal of achieving a computational framework poised to exploit emerging DOE exaflop computer platforms scheduled for the 2022–2023 timeframe.

58 GEOSCIENCES↗

Brochure on the 2024 ASCR Workshop on Energy-Efficient Computing for Science

Large-scale computing has enabled numerous scientific discoveries, including ground-breaking achievements facilitated by the US Department of Energy (DOE) supercomputers and advances in applied mathematics and computer science. While important advances were made in energy efficiency to enable exascale computing, continued efforts are needed to dramatically improve the energy efficiency of the next generation of high-performance computing (HPC) systems and, more broadly, AI data centers. Without substantial improvements in energy efficiency, the energy consumption associated with computing could become a limiting factor for future scientific discovery, national security, and technological advancement.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2025 Workshop on Envisioning Frontiers in AI and Computing for Biological Research: Position Papers

This workshop aims to identify key research directions for transforming biology using artificial intelligence (AI), machine learning (ML) and computational methods to facilitate the discovery of new behaviors, mechanisms, and designs of biological processes relevant to DOE missions, underpinning a broader U.S. bioeconomy. By developing novel AI/ML technologies to analyze and interpret complex biological data, researchers can organize and simulate biological processes at various scales as well as advance predictive understanding and manipulation of biological systems. This integration of computation, experimentation, and next-generation experimental technologies can lead to discoveries in new biological behaviors and mechanisms relevant to DOE missions. The focus is on how advanced computational and mathematical methods can impact this mission by exploring digital twins, foundation models, automated laboratory experiments, modeling of complex living systems, and data-driven approaches for the biodesign of plants and microbial systems. While data management is important, it is not the primary focus of this workshop, which will assess the current state, trends, and AI/ML challenges at the interface between biology and computational science to identify opportunities for high-impact research at their intersection. The goal is to define research needs and opportunities that align with biological sciences, computational sciences, and applied mathematics research.

59 BASIC BIOLOGICAL SCIENCES↗

The JPL orbit determination software system

The Jet Propulsion Laboratory (JPL) orbit determination software system is described. Consisting of a set of computer programs, this system has been developed at JPL for the primary purpose of determining the flight path of deep-space mission spacecraft in NASA's planetary program. Secondary uses include science studies in celestial mechanics and extraterrestrial atmospherics. Attention is given to such features as the capability for processing 30 data types from up to 15 tracking stations, and for precise navigation to natural satellites of outer planets. In addition, the system contains models for such conditions as mascons, atmospheric drag, attitude control, and finite motor burns, to provide for extensive solve-on capabilities.

Ekelund, J. E.↗

Improved capabilities of the Multispectral Atmospheric Mapping Sensor (MAMS)

The Multispectral Atmospheric Mapping Sensor (MAMS) is an airborne instrument being investigated as part of NASA's high altitude research program. Findings from work on this and other instruments have been important as the scientific justification of new instrumentation for the Earth Observing System (EOS). This report discusses changes to the instrument which have led to new capabilities, improved data quality, and more accurate calibration methods. In order to provide a summary of the data collected with MAMS, a complete list of flight dates and locations is provided. For many applications, registration of MAMS imagery with landmarks is required. The navigation of this data on the Man-computer Interactive Data Access System (McIDAS) is discussed. Finally, research applications of the data are discussed and specific examples are presented to show the applicability of these measurements to NASA's Earth System Science (ESS) objectives.

Jedlovec, Gary J.↗