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DOE OSTI2016

DEEP WIDEBAND SINGLE POINTINGS AND MOSAICS IN RADIO INTERFEROMETRY: HOW ACCURATELY DO WE RECONSTRUCT INTENSITIES AND SPECTRAL INDICES OF FAINT SOURCES?

Many deep wideband wide-field radio interferometric surveys are being designed to accurately measure intensities, spectral indices, and polarization properties of faint source populations. In this paper, we compare various wideband imaging methods to evaluate the accuracy to which intensities and spectral indices of sources close to the confusion limit can be reconstructed. We simulated a wideband single-pointing (C-array, L-Band (1–2 GHz)) and 46-pointing mosaic (D-array, C-Band (4–8 GHz)) JVLA observation using a realistic brightness distribution ranging from 1 μ Jy to 100 mJy and time-, frequency-, polarization-, and direction-dependent instrumental effects. The main results from these comparisons are (a) errors in the reconstructed intensities and spectral indices are larger for weaker sources even in the absence of simulated noise, (b) errors are systematically lower for joint reconstruction methods (such as Multi-Term Multi-Frequency-Synthesis (MT-MFS)) along with A-Projection for accurate primary beam correction, and (c) use of MT-MFS for image reconstruction eliminates Clean-bias (which is present otherwise). Auxiliary tests include solutions for deficiencies of data partitioning methods (e.g., the use of masks to remove clean bias and hybrid methods to remove sidelobes from sources left un-deconvolved), the effect of sources not at pixel centers, and the consequences of various other numerical approximations within software implementations. This paper also demonstrates the level of detail at which such simulations must be done in order to reflect reality, enable one to systematically identify specific reasons for every trend that is observed, and to estimate scientifically defensible imaging performance metrics and the associated computational complexity of the algorithms/analysis procedures.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Best practices in software development for robust and reproducible geoscientific models based on insights from the Global Carbon Budget's dynamic vegetation models

Computational models play an increasingly vital role in scientific research by enabling the numerical simulation of complex processes. Such models are also fundamental in geosciences. For instance, they offer critical insights into the impacts of global change on the Earth system today and in the future. Beyond their value as research tools, models are also software products and should therefore adhere to certain established software engineering standards. However, scientists are rarely trained as software developers, which can lead to potential deficiencies in software quality like unreadable, inefficient, or erroneous code. The complexity of models, coupled with their integration into broader workflows, also often makes it challenging to reproduce results, evaluate processes, and build upon them. In this paper, we review the state and current practices of the development processes of the state-of-the-art land surface models used by the Global Carbon Budget. We combine the experience of modelers from the respective research groups with the expertise of software engineers from tech companies to outline key principles and tools for improving software quality in research. We explore four main areas: (1) model testing and validation, (2) scientific, technical, and user documentation, (3) version control, continuous integration, and code review, and (4) the portability and reproducibility of workflows. Our review reveals that while modeling communities are incorporating many best practices, significant room for improvement remains in areas such as automated testing, automated documentation, and reproducibility. Therefore, we here identify and promote essential software engineering practices, including numerous examples of practices from within the community that can serve as guidelines for other models and could help streamline processes across the entire community. We conclude with an open-source example implementation of these principles, demonstrating portable and reproducible data flows, a continuous integration setup, and web-based visualizations. This example may serve as a practical resource for model developers, users, and all scientists engaged in scientific programming.

Gregor, Konstantin [Technical Univ. of Munich (Ger↗

NASA NTRS1994

Programming Tools: Status, Evaluation, and Comparison

In this tutorial I will first describe the characteristics of scientific applications and their developers, and describe the computing environment in a typical high-performance computing center. I will define the user requirements for tools that support application portability and present the difficulties to satisfy them. These form the basis of the evaluation and comparison of the tools. I will then describe the tools available in the market and the tools available in the public domain. Specifically, I will describe the tools for converting sequential programs, tools for developing portable new programs, tools for debugging and performance tuning, tools for partitioning and mapping, and tools for managing network of resources. I will introduce the main goals and approaches of the tools, and show main features of a few tools in each category. Meanwhile, I will compare tool usability for real-world application development and compare their different technological approaches. Finally, I will indicate the future directions of the tools in each category.

Cheng, Doreen Y.↗

NASA NTRS2008

Converting EOS Data from HDF-EOS to netCDF

A C-language computer program accepts, as input, a set of scientific data and metadata from an Earth Observing System (EOS) satellite and converts the set from (1) the format in which it was created and delivered to (2) another format for processing and exchange of data on Earth.

Ullman, Richard↗

NASA NTRS2019

UH-60A Airloads Flight Test Program: Data Counter 8513

The data collection portion of the UH-60A Airloads Flight Test Program was conducted between July 1993 and February 1994. At the time, the UH-60A Airloads Program was the most comprehensive and data-rich rotorcraft flight test program that NASA and the U.S. Army had ever attempted. It was part of the Modern Technology Rotors Program, where several different rotors were tested in small- and full-scale wind tunnels combined with flight testing. The UH-60A portion of this program allowed for comparison between other tests performed and served as a scientific quality database for validating current and new computational and simulation models. The UH-60A flight test data was stored in a comprehensive, easily accessed database known as the Tilt Rotor Engineering Database System, or TRENDS. With over 30 years of rotor testing experience, NASA and the Army’s goal of the Airloads Flight Test Program was to collect data for a wide range of operating conditions and provide an extensive amount of data to improve the understanding of rotors and validate and improve prediction codes. This report presents the entire archived data set from Counter 8513 (Run 85, point 13) from the UH-60A Airloads Flight Test Program. There were 1,078 total data set counters acquired and archived during 57 accumulated flight hours and 31 research flights. Over 900 counters were research flight data acquisition data points. Counter 8513 is a low-speed, level-flight test condition.

Kufeld, Robert M.↗

NASA NTRS2019

UH-60A Airloads Flight Test Program: Data Counter 9505

The data collection portion of the UH-60A Airloads Flight Test Program (ref. 1) was conducted between July 1993 and February 1994. At the time, the UH-60A Airloads Program was the most comprehensive and data-rich rotorcraft flight test program that NASA and the U.S. Army had ever attempted. It was part of the Modern Technology Rotors Program (ref. 2), where several different rotors were tested in small- and full-scale wind tunnels combined with flight testing. The UH-60A portion of this program allowed for comparison between other tests performed and served as a scientific quality database for validating current and new computational and simulation models. The UH-60A flight test data was stored in a comprehensive, easily accessed database known as the Tilt Rotor Engineering Database System, or TRENDS (ref. 3). With over 30 years of rotor testing experience (ref. 4), NASA and the Army’s goal of the Airloads Flight Test Program was to collect data for a wide range of operating conditions, and to provide an extensive amount of data to improve the understanding of rotors and validate and improve prediction codes. This report presents the entire archived data set from Counter 9505 (Run 95, point 5) from the UH-60A Airloads Flight Test Program. There were 1,078 total data set counters acquired and archived during 57 accumulated flight hours and 31 research flights. Over 900 counters were research flight data acquisition data points. Counter 9505 is a low altitude, moderate airspeed, level-flight test condition. Ground acoustic microphone data was acquired for this counter but the acoustic data is not included in this report.

Kufeld, Robert M.↗

NASA NTRSDate not supplied

NASA’s Advance Information Systems Technology (AIST) Program

NASA’s Earth Science Technology Office (ESTO) develops early-stage technologies to enhance scientific understanding. ESTO’s technologies can be reliably and confidently applied to a broad range of science measurements and missions, as well as facilitate practical applications to benefit society at large. As the lead technology office within the Earth Science Division of the NASA Science Mission Directorate, ESTO is focused on the technological challenges inherent to space-based investigations of our planet's dynamic, interrelated systems. Through flexible, science-driven technology strategies and a competitive selection process, ESTO-funded technologies have supported numerous Earth science missions as well as commercial applications. From next generation sensors and instruments to communication and information systems, ESTO technologies enable many NASA missions and data services. The Advanced Information Systems Technology (AIST) Program is one focal area of ESTO. AIST innovates information system technologies that enable the development of new observing systems as well as agile science investigations through data analytics and artificial intelligence tools and algorithms. AIST utilizes an end-to-end development approach with the goal of infusing mature technologies into future missions, measurements, and analysis. One thrust of AIST is data exploitation and analysis using an analytic center framework to make observational data and model output more accessible and usable to scientists conducting specific investigations as well as to extract higher-level science content and information from the data. The framework accelerates scientific discovery by harmonizing the data, tools, and computational resources. NASA’s upcoming Surface, Biology and Geology (SBG) mission is one such mission whose data architecture will leverage many of the technologies developed through the AIST program. This talk will highlight current and future program development goals.

Laura Rogers↗

NASA NTRS2024

Artificial Intelligence Workshop Report

The 4th NASA Science Mission Directorate (SMD) Artificial Intelligence (AI) Workshop, held during March 25-27, 2024, in Huntsville, AL, highlighted the significant potential of AI and machine learning (ML) in scientific research and processes. The workshop, supported by the NASA Office of Chief Science Data Officer (OCSDO), emphasized the critical role of foundation models (FMs) and large language models (LLMs) in advancing scientific disciplines. The event brought together domain scientists, computer scientists, AI experts, program managers, program scientists, and industry partners to address key challenges and explore opportunities in applying these advanced technologies.

Manil Maskey↗

DOE OSTI2021

Union: A Unified HW-SW Co-Design Ecosystem in MLIR for Evaluating Tensor Operationson Spatial Accelerators

To meet the extreme compute demands for deep learning across commercial and scientific applications, dataflow accelerators are becoming increasingly popular. While these“domain-specific” accelerators are not fully programmable like CPUs and GPUs, they retain varying levels of flexibility with respect to data orchestration, i.e., dataflow and tiling optimizations to enhance efficiency. There are several challenges when designing new algorithms and mapping approaches to execute the algorithms for a target problem on new hardware. Previous works have addressed these challenges individually. To address this challenge as a whole, in this work, we present an HW-SW co-design ecosystem for spatial accelerators called Union within the popular MLIR compiler infrastructure. Our framework allows exploring different algorithms and their mappings on several accelerator cost models. Union also includes a plug-and-play library of accelerator cost models and mappers which can easily be extended. The algorithms and accelerator cost models are connected via a novel mapping abstraction that captures the map space of spatial accelerators which can be systematically pruned based on constraints from the hardware, workload, and mapper. We demonstrate the value of Union for the community with several case studies which examine offloading different tensor operations (CONV/GEMM/Tensor Contraction) on diverse accelerator architectures using different mapping schemes.

Jeong, Geonhwa↗

DOE OSTI2023

Exponential acceleration of macroscopic quantum tunneling in a Floquet Ising model

The exponential suppression of macroscopic quantum tunneling (MQT) in the number of elements to be reconfigured is an essential element of broken symmetry phases. This suppression is also a core bottleneck in quantum algorithms, such as traversing an energy landscape in optimization, and adiabatic state preparation more generally. In this work, we demonstrate exponential acceleration of MQT through Floquet engineering with the application of a uniform, high frequency transverse drive field. Using the ferromagnetic phase of the transverse field Ising model in one and two dimensions as a prototypical example, we identify three phenomenological regimes as a function of drive strength. For weak drives, the system exhibits exponentially decaying tunneling rates but robust magnetic order; in the crossover regime at intermediate drive strength, we find polynomial decay of tunnelling alongside vanishing magnetic order; and at very strong drive strengths both the Rabi frequency and time-averaged magnetic order are approximately constant with increasing system size. We support these claims with extensive full wavefunction and tensor network numerical simulations, and theoretical analysis. An experimental test of these results presents a technologically important and novel scientific question accessible on NISQ-era quantum computers.

Grattan, George↗

DOE OSTI2024

APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics

The prediction of protein 3D structure from amino acid sequence is a computational grand challenge in biophysics and plays a key role in robust protein structure prediction algorithms, from drug discovery to genome interpretation. The advent of AI models, such as AlphaFold, is revolutionizing applications that depend on robust protein structure prediction algorithms. To maximize the impact, and ease the usability, of these AI tools we introduce APACE, AlphaFold2 and advanced computing as a service, a computational framework that effectively handles this AI model and its TB-size database to conduct accelerated protein structure prediction analyses in modern supercomputing environments. We deployed APACE in the Delta and Polaris supercomputers and quantified its performance for accurate protein structure predictions using four exemplar proteins: 6AWO, 6OAN, 7MEZ, and 6D6U. Using up to 300 ensembles, distributed across 200 NVIDIA A100 GPUs, we found that APACE is up to two orders of magnitude faster than off-the-self AlphaFold2 implementations, reducing time-to-solution from weeks to minutes. This computational approach may be readily linked with robotics laboratories to automate and accelerate scientific discovery.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Multivariate Pointwise Information-Driven Data Sampling and Visualization

With increasing computing capabilities of modern supercomputers, the size of the data generated from the scientific simulations is growing rapidly. As a result, application scientists need effective data summarization techniques that can reduce large-scale multivariate spatiotemporal data sets while preserving the important data properties so that the reduced data can answer domain-specific queries involving multiple variables with sufficient accuracy. While analyzing complex scientific events, domain experts often analyze and visualize two or more variables together to obtain a better understanding of the characteristics of the data features. Therefore, data summarization techniques are required to analyze multi-variable relationships in detail and then perform data reduction such that the important features involving multiple variables are preserved in the reduced data. To achieve this, in this work, we propose a data sub-sampling algorithm for performing statistical data summarization that leverages pointwise information theoretic measures to quantify the statistical association of data points considering multiple variables and generates a sub-sampled data that preserves the statistical association among multi-variables. Using such reduced sampled data, we show that multivariate feature query and analysis can be done effectively. The efficacy of the proposed multivariate association driven sampling algorithm is presented by applying it on several scientific data sets.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Utilizing Distributed Heterogeneous Computing with PanDA in ATLAS

In recent years, advanced and complex analysis workflows have gained increasing importance in the ATLAS experiment at CERN, one of the large scientific experiments at LHC. Support for such workflows has allowed users to exploit remote computing resources and service providers distributed worldwide, overcoming limitations on local resources and services. The spectrum of computing options keeps increasing across the Worldwide LHC Computing Grid (WLCG), volunteer computing, high-performance computing, commercial clouds, and emerging service levels like Platform-as-a-Service (PaaS), Container-as-a-Service (CaaS) and Function-as-a-Service (FaaS), each one providing new advantages and constraints. Users can significantly benefit from these providers, but at the same time, it is cumbersome to deal with multiple providers, even in a single analysis workflow with fine-grained requirements coming from their applications’ nature and characteristics. In this paper, we will first highlight issues in geographically-distributed heterogeneous computing, such as the insulation of users from the complexities of dealing with remote providers, smart workload routing, complex resource provisioning, seamless execution of advanced workflows, workflow description, pseudointeractive analysis, and integration of PaaS, CaaS, and FaaS providers. We will also outline solutions developed in ATLAS with the Production and Distributed Analysis (PanDA) system and future challenges for LHC Run4.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Approximate Inverse Chain Preconditioner: Iteration Count Case Study for Spectral Support Solvers

As the growing availability of computational power slows, there has been an increasing reliance on algorithmic advances. However, faster algorithms alone will not necessarily bridge the gap in allowing computational scientists to study problems at the edge of scientific discovery in the next several decades. Often, it is necessary to simplify or precondition solvers to accelerate the study of large systems of linear equations commonly seen in a number of scientific fields. Preconditioning a problem to increase efficiency is often seen as the best approach; yet, preconditioners which are fast, smart, and efficient do not always exist. Following the progress of [1], we present a new preconditioner for symmetric diagonally dominant (SDD) systems of linear equations. These systems are common in certain PDEs, network science, and supervised learning among others. Based on spectral support graph theory, this new preconditioner builds off of the work of [2], computing and applying a V-cycle chain of approximate inverse matrices. This preconditioner approach is both algebraic in nature as well as hierarchically-constrained depending on the condition number of the system to be solved. Due to its generation of an Approximate Inverse Chain of matrices, we refer to this as the AIC preconditioner. We further accelerate the AIC preconditioner by utilizing precomputations to simplify setup and multiplications in the con-text of an iterative Krylov-subspace solver. While these iterative solvers can greatly reduce solution time, the number of iterations can grow large quickly in the absence of good preconditioners. Initial results for the AIC preconditioner have shown a very large reduction in iteration counts for SDD systems as compared to standard preconditioners such as Incomplete Cholesky (ICC) and Multigrid (MG). We further show significant reduction in iteration counts against the more advanced Combinatorial Multigrid (CMG) preconditioner. We have further developed no-fill sparsification techniques to ensure that the computational cost of applying the AIC preconditioner does not grow prohibitively large as the depth of the V-cycle grows for systems with larger condition numbers. Our numerical results have shown that these sparsifiers maintain the sparsity structure of our system while also displaying significant reductions in iteration counts.1 2

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Approximate Inverse Chain Preconditioner: Iteration Count Case Study for Spectral Support Solvers

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Towards Sustainable Post-Exascale Leadership Computing

As computing systems approach the limits of traditional silicon technology, the diminishing returns in performance per watt present a significant barrier to sustaining growth in HPC. From a large-scale scientific supercomputing facility point of view, we propose a multifaceted strategy toward specialized hardware and architectures that are optimized for energy efficiency in specific applications. We also emphasize the need for integrating energy-aware practices across all levels of HPC, from system design and software development to operational policies. We discuss strategic opportunities such as the adoption of application-specific accelerators, the development of energy-efficient algorithms, and the implementation of data-driven operational analytics. Our goal is to develop a comprehensive roadmap ensuring that future leadership systems at OLCF can meet scientific demands while operating within stringent energy budgets, thereby supporting sustainable computing growth.

Shin, Woong↗

NASA NTRS2016

The Teaching of Anthropogenic Climate Change and Earth Science via Technology-Enabled Inquiry Education

A gap has existed between the tools and processes of scientists working on anthropogenic global climate change (AGCC) and the technologies and curricula available to educators teaching the subject through student inquiry. Designing realistic scientific inquiry into AGCC poses a challenge because research on it relies on complex computer models, globally distributed data sets, and complex laboratory and data collection procedures. Here we examine efforts by the scientific community and educational researchers to design new curricula and technology that close this gap and impart robust AGCC and Earth Science understanding. We find technology-based teaching shows promise in promoting robust AGCC understandings if associated curricula address mitigating factors such as time constraints in incorporating technology and the need to support teachers implementing AGCC and Earth Science inquiry. We recommend the scientific community continue to collaborate with educational researchers to focus on developing those inquiry technologies and curricula that use realistic scientific processes from AGCC research and/or the methods for determining how human society should respond to global change.

technology↗

DOE OSTI2023

Towards a More Effective Hybrid Workforce Culture in a Computationally Focused Research Center

It is essential to Sandia National Laboratory’s continued success in scientific and technological advances and mission delivery to embrace a hybrid workforce culture under which current and future employees can thrive. This report focuses on the findings of the Hybrid Work Team for the Center for Computing Research, which met weekly from March to June 2023 and conducted a survey across the Center at Sandia. Conclusions in this report are drawn from the 9 authors of this report, which comprises the Hybrid Work Team, and 15 responses to a center-wide survey, as well as numerous conversations with colleagues. A major finding was widespread dissatisfaction with the quantity, execution, and tooling surrounding formal meetings with remote participants. While there was consensus that remote work enables people to produce high quality individual and technical work, there was also consensus that there was widespread social disconnect, with particular concern about hires that were made after the onset of the Covid-19 pandemic. There were many concerns about tooling and policy to facilitate remote collaboration both within Sandia and with its external collaborators. This report includes recommendations for mitigating these problems. For problems for which obvious recommendations cannot be made, ideas of what a successful solution might look like are presented.

99 GENERAL AND MISCELLANEOUS↗