Search NASA⌕ Search

SEARCH · Search NASA

Results for “Scientific Computing.”

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 1,225 records · Page 68

Magnetohydrodynamics with physics informed neural operators

Abstract The modeling of multi-scale and multi-physics complex systems typically involves the use of scientific software that can optimally leverage extreme scale computing. Despite major developments in recent years, these simulations continue to be computationally intensive and time consuming. Here we explore the use of AI to accelerate the modeling of complex systems at a fraction of the computational cost of classical methods, and present the first application of physics informed neural operators (NOs) (PINOs) to model 2D incompressible magnetohydrodynamics (MHD) simulations. Our AI models incorporate tensor Fourier NOs as their backbone, which we implemented with the TensorLY package. Our results indicate that PINOs can accurately capture the physics of MHD simulations that describe laminar flows with Reynolds numbers Re ⩽ 250 . We also explore the applicability of our AI surrogates for turbulent flows, and discuss a variety of methodologies that may be incorporated in future work to create AI models that provide a computationally efficient and high fidelity description of MHD simulations for a broad range of Reynolds numbers. The scientific software developed in this project is released with this manuscript.

97 MATHEMATICS AND COMPUTING↗

Experience and Practice of Batch Scheduling on Leadership Supercomputers at Argonne

The mission of the DOE Argonne Leadership Computing Facility (ALCF) is to accelerate major scientific discoveries and engineering breakthroughs for humanity by designing and providing world-leading computing facilities in partnership with the computational science community. The ALCF operates supercomputers that are generally amongst the Top 5 fastest machines in the world. Specifically, ALCF is looking for the science that is either too big to run anywhere else, or it would take so long as to be impractical (i.e., “capability jobs”). At ALCF, batch scheduling plays a critical role for achieving a set of site goals within a set of constraints. While system utilization is an important goal at ALCF, its largest mission constraint is to enable extreme scale parallel jobs to take precedence. In this paper, we will describe the specific scheduling goals and constraints, analyze the workload traces collected in 2013–2017 from the 48-rack petascale supercomputer Mira, and discuss the upcoming scheduling challenges at ALCF.

Allcock, William↗

Artificial intelligence support for scientific model-building

Scientific model-building can be a time-intensive and painstaking process, often involving the development of large and complex computer programs. Despite the effort involved, scientific models cannot easily be distributed and shared with other scientists. In general, implemented scientific models are complex, idiosyncratic, and difficult for anyone but the original scientific development team to understand. We believe that artificial intelligence techniques can facilitate both the model-building and model-sharing process. In this paper, we overview our effort to build a scientific modeling software tool that aids the scientist in developing and using models. This tool includes an interactive intelligent graphical interface, a high-level domain specific modeling language, a library of physics equations and experimental datasets, and a suite of data display facilities.

Keller, Richard M.↗

Reducing the Requirements and Cost of Astronomical Telescopes

Limits on astronomical telescope apertures are being rapidly approached. These limits result from logistics, increasing complexity, and finally budgetary constraints. In an historical perspective, great strides have been made in the area of aperture, adaptive optics, wavefront sensors, detectors, stellar interferometers and image reconstruction. What will be the next advances? Emerging data analysis techniques based on communication theory holds the promise of yielding more information from observational data based on significant computer post-processing. This paper explores some of the current telescope limitations and ponders the possibilities increasing the yield of scientific data based on the migration computer post-processing techniques to higher dimensions. Some of these processes hold the promise of reducing the requirements on the basic telescope hardware making the next generation of instruments more affordable.

Smith, W. Scott↗

Observations on the Computation of Eigenvalue and Eigenvector Jacobians

Many scientific and engineering problems benefit from analytic expressions for eigenvalue and eigenvector derivatives with respect to the elements of the parent matrix. While there exists extensive literature on the calculation of these derivatives, which take the form of Jacobian matrices, there are a variety of deficiencies that have yet to be addressed — including the need for both left and right eigenvectors, limitations on the matrix structure, and issues with complex eigenvalues and eigenvectors. This work addresses these deficiencies by proposing a new analytic solution for the eigenvalue and eigenvector derivatives. The resulting analytic Jacobian matrices are numerically efficient to compute and are valid for the general complex case. It is further shown that this new general result collapses to previously known relations for the special cases of real symmetric matrices and real diagonal matrices. Finally, the new Jacobian expressions are validated using forward finite differencing and performance is compared with another technique.

Jacobian↗

Aces4: A Platform for Computational Chemistry Calculations with Extremely Large Block-Sparse Arrays

Aces4 is a parallel programming platform comprising a DSL for Computational Chemistry and its runtime system. It offers a convenient way to express parallelism together with extensive support for extremely large, possibly sparse, distributed arrays. It aids scientists in the creation of performant, scalable, massively parallel programs that can effectively take advantage of leadership class computing systems to address important scientific questions. Aces4 has enabled the development and implementation of new methods in electronic structure theory which are breaking new ground in their ability to perform highly accurate calculations on ever larger molecular systems. In this paper the design of Aces4, which is based on the the Super Instruction Architecture approach, is described. Experimental scaling results for Molecular Cluster Perturbation Theory, a new method enabled by Aces4, and CCSD, a widely used computational chemistry method are given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Programming Abstractions for Managing Workflows on Tiered Storage Systems

Scientific workflows in High Performance Computing (HPC) environments are processing large amounts of data. The storage hierarchy on HPC systems is getting deeper, driven by new technologies (NVRAMs, SSDs, etc.) There is a need for new programming abstractions that allow users to seamlessly manage data at the workflow level on multi-tiered storage systems, and provide optimal workflow performance and use of storage resources. In previous work, we introduced a software architecture Managing Data on Tiered Storage for Scientific Workflows (MaDaTS) that used a Virtual Data Space (VDS) abstraction to hide the complexities of the underlying storage system while allowing users to control data management strategies. In this article, we detail the data-centric programming abstractions that allow users to manage a workflow around its data on the storage layer. The programming abstractions simplify data management for scientific workflows on multi-tiered storage systems, without affecting workflow performance or storage capacity. We measure the overheads and effectiveness introduced by the programming abstractions of MaDaTS. Our results show that these abstractions can optimally use the storage capacity in lesser capacity storage tiers, and simplify data management without adding any performance overheads.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

The Radiometric Scaling of the MODIS and VIIRS Imagers to a Common Reference and Stability Analysis for the Next Edition of CERES Products

The NASA CERES project has provided the climate quality observed TOA and computed surface fluxes to the scientific community. CERES uses MODIS and VIIRS imagers to retrieve cloud properties needed to convert Terra, Aqua, NPP, and NOAA-20 CERES footprint radiance observations into fluxes. The imagers are also used to radiometrically scale the geostationary sensors (GEO) radiances to the imager calibration reference to ensure that the GEO derived cloud properties and broadband TOA fluxes are consistent in both space and time. Both the imager and GEO retrieved cloud properties are used to compute the surface fluxes. The CERES imager and GEO calibration team uses ray-matched radiance pairs to radiometrically scale the SNPP and NOAA-20 VIIRS sensors to the Aqua-MODIS calibration reference. The radiometric scaling is further validated using geostationary imagers as transfer radiometers. The team will rely primarily on deep convective clouds to monitor the imager channel calibration stability and to correct for short term calibration drifts. The DSCOVR satellite was launched on February 25, 2015 and orbits around the L1 Lagrange point directly between the Earth and the sun. The EPIC sensor contains no onboard calibration systems. However, multiple inter-calibration studies have shown that the EPIC imager is very stable in time. The excellent radiometric stability of EPIC allows the use of EPIC observations as a stable reference to validate both the short term drift corrections of the imagers, as well as to validate the radiometric scaling factors between them. Examples of the imager relative calibration using EPIC before and after radiometric scaling will be shown along with the results from the use of invariant targets to remove imager calibration drifts.

DSCOVR-EPIC↗

Domain-specific compilers for dynamic simulations of quantum materials on quantum computers

Abstract Simulation of the dynamics of quantum materials is emerging as a promising scientific application for noisy intermediate-scale quantum (NISQ) computers. Due to their high gate-error rates and short decoherence times, however, NISQ computers can only produce high-fidelity results for those quantum circuits smaller than some given circuit size. Dynamic simulations, therefore, pose a challenge as current algorithms produce circuits that grow in size with each subsequent time-step of the simulation. This underscores the crucial role of quantum circuit compilers to produce executable quantum circuits of minimal size, thereby maximizing the range of physical phenomena that can be studied within the NISQ fidelity budget. Here, we present two domain-specific (DS) quantum circuit compilers for the Rigetti and IBM quantum computers, specifically designed to compile circuits simulating dynamics under a special class of time-dependent Hamiltonians. The compilers outperform state-of-the-art general-purpose compilers in terms of circuit size reduction by around 25%–30% as well as wall-clock compilation time by around 40% (dependent on system size and simulation time-step). Drawing on heuristic techniques commonly used in artificial intelligence, both compilers scale well with simulation time-step and system size. Code for both compilers is open-source and packaged into a full-stack quantum simulation software with tutorials included for ease of use for future researchers wishing to perform dynamic simulations of quantum materials on quantum computers. As our DS compilers provide significant improvements in both compilation time and simulation fidelity, they provide a building block for accelerating progress toward physical quantum supremacy.

Physics↗

Results from the First Two Flights of the Static Computer Memory Integrity Testing Experiment

This paper details the scientific objectives, experiment design, data collection method, and post flight analysis following the first two flights of the Static Computer Memory Integrity Testing (SCMIT) experiment. SCMIT is designed to detect soft-event upsets in passive magnetic memory. A soft-event upset is a change in the logic state of active or passive forms of magnetic memory, commonly referred to as a "Bitflip". In its mildest form a soft-event upset can cause software exceptions, unexpected events, start spacecraft safeing (ending data collection) or corrupted fault protection and error recovery capabilities. In it's most severe form loss of mission or spacecraft can occur. Analysis after the first flight (in 1991 during STS-40) identified possible soft-event upsets to 25% of the experiment detectors. Post flight analysis after the second flight (in 1997 on STS-87) failed to find any evidence of soft-event upsets. The SCMIT experiment is currently scheduled for a third flight in December 1999 on STS-101.

Hancock, Thomas M., III↗

Computational thermodynamics and its applications

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or un- stable, when interacting with the surroundings. In this overview, fundamentals of thermodynamics are briefly reviewed through the combination of first and second laws of thermodynamics for open and nonequilibrium systems to demonstrate that the reversible equilibrium and irreversible nonequilibrium thermodynamics can be integrated to enhance the power and utilities of thermodynamics. The recent progresses in computational thermodynamics, the remaining challenges, and potential impacts in broad scientific fields are discussed here. It is shown that computational thermodynamics enables the modeling of thermodynamics of a state as a function of both external and internal variables and quantitative calculations of a broad range of properties of a multicomponent system in terms of first and second derivatives of energy, including not only equilibrium states when there are no driving forces for any internal processes and but also non-equilibrium states with driving forces for internal processes. Consequently, external constraints such as fixed strain and internal degree of freedoms such as ordering and defects can be described in a coherent framework and applied to materials design. Furthermore, two important but largely overlooked aspects in thermodynamics will be discussed, i.e. the rigorous application of statistical thermodynamics with the probability of configurations and their contributions to system properties, and the applications of second derivatives of energy with respect to either two extensive variables or two potentials or a mixture of them in terms of understanding and predicting emergent behaviors, critical phenomena, kinetic coefficients, and mechanical properties.

36 MATERIALS SCIENCE↗

A Visual Comparison of Silent Error Propagation

High-performance computing (HPC) systems play a critical role in facilitating scientific discoveries. Their scale and complexity (e.g., the number of computational units and software stack) continue to grow as new systems are expected to process increasingly more data and reduce computing time. However, with more processing elements, the probability that these systems will experience a random bit-flip error that corrupts a program's output also increases, which is often recognized as silent data corruption. Analyzing the resiliency of HPC applications in extreme-scale computing to silent data corruption is crucial but difficult. An HPC application often contains a large number of computation units that need to be tested, and error propagation caused by error corruption is complex and difficult to interpret. Here, to accommodate this challenge, we propose an interactive visualization system that helps HPC researchers understand the resiliency of HPC applications and compare their error propagation. Our system models an application's error propagation to study a program's resiliency by constructing and visualizing its fault tolerance boundary. Coordinating with multiple interactive designs, our system enables domain experts to efficiently explore the complicated spatial and temporal correlation between error propagations. At the end, the system integrated a nonmonotonic error propagation analysis with an adjustable graph propagation visualization to help domain experts examine the details of error propagation and answer such questions as why an error is mitigated or amplified by program execution.

97 MATHEMATICS AND COMPUTING↗

Domaine-Specific Runtime to Orchestrate Computation on Heterogeneous Platforms

Task-based runtime systems in the past have sought to exploit inherent asynchronicity in the application execution to reduce overall runtime. In the last decade focus shifted to supporting the heterogeneity that is increasingly prevalent in high-performance computing systems. However, existing task-based runtime systems, being general, come with a challenging set of issues such as the complexity of abstractions and overheads. And they still leave much of the burden of exposing the parallelism on the application developers who also have to fit their applications to the runtime systems’ interfaces. In this paper we take a different approach for applications to target heterogeneous systems through domain-specific run-times. Our design aspires to leverage the domain-specific knowledge of a focused class of scientific simulations to pragmatically orchestrate computations in the simulations.

97 MATHEMATICS AND COMPUTING↗

Accelerating Scientific Workflows on HPC Platforms with In Situ Processing

Scientific workflows drive most modern large-scale science breakthroughs by allowing scientists to define their computations as a set of jobs executed in a given order based on their data dependencies. Workflow management systems (WMSs) have become key to automating scientific workflows-executing computational jobs and orchestrating data transfers between those jobs running on complex high-performance computing (HPC) platforms. Traditionally, WMSs use files to communicate between jobs: a job writes out files that are read by other jobs. However, HPC machines face a growing gap between their storage and compute capabilities. To address that concern, the scientific community has adopted a new approach called in situ, which bypasses costly parallel filesystem I/O operations with faster in-memory or in-network communications. When using in situ approaches, communication and computations can be interleaved. In this work, we leverage the Decaf in situ dataflow framework to accelerate task-based scientific workflows managed by the Pegasus WMS, by replacing file communications with faster MPI messaging. We propose a new execution engine that uses Decaf to manage communications within a sub-workflow (i.e., set of jobs) to optimize inter-job communications. We consider two workflows in this study: (i) a synthetic workflow that benchmarks and compares file- and MPI-based communication; and (ii) a realistic bioinformatics workflow that computes mu-tational overlaps in the human genome. Experiments show that in situ communication can improve the bioinformatics workflow execution time by 22% to 30% compared with file communication. Our results motivate further opportunities and challenges for bridging traditional WMSs with in situ frameworks.

Decaf↗

Information Power Grid: Distributed High-Performance Computing and Large-Scale Data Management for Science and Engineering

We use the term "Grid" to refer to distributed, high performance computing and data handling infrastructure that incorporates geographically and organizationally dispersed, heterogeneous resources that are persistent and supported. This infrastructure includes: (1) Tools for constructing collaborative, application oriented Problem Solving Environments / Frameworks (the primary user interfaces for Grids); (2) Programming environments, tools, and services providing various approaches for building applications that use aggregated computing and storage resources, and federated data sources; (3) Comprehensive and consistent set of location independent tools and services for accessing and managing dynamic collections of widely distributed resources: heterogeneous computing systems, storage systems, real-time data sources and instruments, human collaborators, and communications systems; (4) Operational infrastructure including management tools for distributed systems and distributed resources, user services, accounting and auditing, strong and location independent user authentication and authorization, and overall system security services The vision for NASA's Information Power Grid - a computing and data Grid - is that it will provide significant new capabilities to scientists and engineers by facilitating routine construction of information based problem solving environments / frameworks. Such Grids will knit together widely distributed computing, data, instrument, and human resources into just-in-time systems that can address complex and large-scale computing and data analysis problems. Examples of these problems include: (1) Coupled, multidisciplinary simulations too large for single systems (e.g., multi-component NPSS turbomachine simulation); (2) Use of widely distributed, federated data archives (e.g., simultaneous access to metrological, topological, aircraft performance, and flight path scheduling databases supporting a National Air Space Simulation systems}; (3) Coupling large-scale computing and data systems to scientific and engineering instruments (e.g., realtime interaction with experiments through real-time data analysis and interpretation presented to the experimentalist in ways that allow direct interaction with the experiment (instead of just with instrument control); (5) Highly interactive, augmented reality and virtual reality remote collaborations (e.g., Ames / Boeing Remote Help Desk providing field maintenance use of coupled video and NDI to a remote, on-line airframe structures expert who uses this data to index into detailed design databases, and returns 3D internal aircraft geometry to the field); (5) Single computational problems too large for any single system (e.g. the rotocraft reference calculation). Grids also have the potential to provide pools of resources that could be called on in extraordinary / rapid response situations (such as disaster response) because they can provide common interfaces and access mechanisms, standardized management, and uniform user authentication and authorization, for large collections of distributed resources (whether or not they normally function in concert). IPG development and deployment is addressing requirements obtained by analyzing a number of different application areas, in particular from the NASA Aero-Space Technology Enterprise. This analysis has focussed primarily on two types of users: the scientist / design engineer whose primary interest is problem solving (e.g. determining wing aerodynamic characteristics in many different operating environments), and whose primary interface to IPG will be through various sorts of problem solving frameworks. The second type of user is the tool designer: the computational scientists who convert physics and mathematics into code that can simulate the physical world. These are the two primary users of IPG, and they have rather different requirements. The results of the analysis of the needs of these two types of users provides a broad set of requirements that gives rise to a general set of required capabilities. The IPG project is intended to address all of these requirements. In some cases the required computing technology exists, and in some cases it must be researched and developed. The project is using available technology to provide a prototype set of capabilities in a persistent distributed computing testbed. Beyond this, there are required capabilities that are not immediately available, and whose development spans the range from near-term engineering development (one to two years) to much longer term R&D (three to six years). Additional information is contained in the original.

Johnston, William E.↗

Numerical Investigation of Fluid Flow and Space Charge in Liquid Argon Time Projection Chamber (LArTPC) Detectors

Overview This project focused on developing a high-fidelity numerical framework to simulate the multiphysics environment within Liquid Argon Time Projection Chamber (LArTPC) detectors. The primary objective was to characterize the complex interplay between ion transport, background fluid dynamics, and electric field distortions—a critical factor for the calibration and sensitivity of next-generation High Energy Physics experiments, such as DUNE. Technical Achievements The research successfully yielded a hybrid numerical space-charge solver utilizing a Cell-Centered Finite Volume Method (FVM) for ion transport coupled with a Finite Element Method (FEM) for electric potential. Key accomplishments include: • Verification & Validation: The 3-D solver was rigorously verified against 1-D analytical solutions, demonstrating high numerical accuracy in predicting space-charge-induced field deviations. • Field Distortion Analysis: 3D simulations revealed that space charge effects introduce significant non-uniformities in the electric field. Critically, the research identified that background LAr flow velocities, when comparable to ion drift velocities, markedly exacerbate these distortions. • Technology Transfer: The resulting source code and comprehensive user manuals were successfully transferred to collaborators at Fermilab, providing a portable computational tool for the broader scientific community. Challenges and Future Directions While the space-charge solver achieved all performance metrics, the integrated fluid dynamics modeling encountered convergence challenges stemming from the extreme 200-fold disparity in length scales between the detector's 37 mm inlet pipes and the 8-meter global domain. To address this, the project has identified a clear technical pivot toward Hierarchical Geometric Adaptive Mesh Refinement (HG-AMR). By implementing an h-type refinement strategy with hanging nodes, future iterations of this solver will be capable of resolving localized high-gradient inlet flows without the prohibitive computational costs of regular grids. This advancement, combined with data-driven uncertainty quantification based on MicroBooNE-style calibration, will enable the precise modeling of detector responses in large-scale cryogenic environments where direct measurement remains difficult. Impact The computational tools developed under this award provide a foundation for enhancing the energy resolution and spatial reconstruction of noble liquid detectors. By bridging the gap between theoretical fluid dynamics and experimental field calibration, this work supports the DOE’s mission to advance the frontiers of neutrino physics and dark matter detection.

42 ENGINEERING↗

THERMTRAJ: A FORTRAN program to compute the trajectory and gas film temperatures of zero pressure balloons

A FORTRAN computer program called THERMTRAJ is presented which can be used to compute the trajectory of high altitude scientific zero pressure balloons from launch through all subsequent phases of the balloon flight. In addition, balloon gas and film temperatures can be computed at every point of the flight. The program has the ability to account for ballasting, changes in cloud cover, variable atmospheric temperature profiles, and both unconditional valving and scheduled valving of the balloon gas. The program was verified for an extensive range of balloon sizes (from 0.5 to 41.47 million cubic feet). Instructions on program usage, listing of the program source deck, input data and printed and plotted output for a verification case are included.

Horn, W. J.↗

Field and data analysis studies related to the atmospheric environment

This report summarizes work on a broad array of projects including: (1) applications of meteorological and/or oceanographic satellites; (2) improvement of the current set of NASA/USAF lightning related launch commit criteria rules; (3) the design, building, testing and deployment of a set of cylindrical field mills for aircraft use; (4) the study of marginal electrification storm conditions in relationship to the current launch commit rules for the space shuttle and various other launch vehicles using an instrumented aircraft; (5) support of the DC-8 and ER-2 lightning instrument package as part of both the Tropical Ocean - Global Atmospheric/Coupled Ocean-Atmospheric Response Experiment and the Convection and Moisture Experiment; (6) design of electronic circuitry and microprocessor firmware for the NASA Advanced Ground Based Field Mill; (7) design and testing of electronic and computer instrumentation for atmospheric electricity measurements; (8) simulating observations from a lightning imaging sensor on the Tropical Rainfall Measuring satellite; and (9) supporting scientific visualization and the development of computer software tools.

Kidder, Stanley↗