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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.

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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Final Report: Correctness Tools for Petascale Computing

In the course of developing parallel programs for leadership computing systems, subtle programming errors often arise that are extremely difficult to diagnose without tools. To meet this challenge, University of Maryland, the University of Wisconsin—Madison, and Rice University worked to develop lightweight tools to help code developers pinpoint a variety of program correctness errors that plague parallel scientific codes. The aim of this project was to develop software tools that help diagnose program errors including memory leaks, memory access errors, round-off errors, and data races. Research at Rice University focused on developing algorithms and data structures to support efficient monitoring of multithreaded programs for memory access errors and data races. This is a final report about research and development work at Rice University as part of this project.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Hierarchical computation in the SPMD programming model

Large-scale parallel machines are programmed mainly with the single program, multiple data (SPMD) model of parallelism. While this model has advantages of scalability and simplicity, it does not fit well with divide-and-conquer parallelism or hierarchical machines that mix shared and distributed memory. In this paper, we define the recursive single program, multiple data model (RSPMD) that extends SPMD with a hierarchical team mechanism to support hierarchical algorithms and machines. We implement this model in the Titanium language and describe how to eliminate a class of deadlocks by ensuring alignment of collective operations. We present application case studies evaluating the RSPMD model, showing that it enables divide-and-conquer algorithms such as sorting to be elegantly expressed and that team collective operations increase performance of conjugate gradient by up to a factor of two. The model also facilitates optimizations for hierarchical machines, improving scalability of particle in cell by 8x and performance of sorting and a stencil code by up to 40% and 14%, respectively.

Kamil, A↗
DOE OSTI2022

Oppenheimer Science and Energy Leadership Program (OSELP) Software and Computing Strategy for the Future of Weapons Physics Applications [Slides]

Mission drivers at the national level are evolving to accommodate a broadening landscape. The U.S. faces a rapidly evolving, threat-based environment with an associated expansion of national-level priorities. Priorities continue to include all aspects of sustaining the existing, aging stockpile. Now, however, we must also include consideration of options for a future deterrent, including efficacy of the deterrent against new threats (threat assessment and response), capability needs associated with new materials and modern manufacturing and production processes, and efficiency requirements for a modern workflow for weapons design. Executing this complex strategy will come with challenges. We must execute our current mission, while we prepare for future missions and an increasingly uncertain future.

42 ENGINEERING↗
DOE OSTI2022

Real-time GIS Programming and Geocomputation

Streaming data generated continuously from sensor networks, mobile devices, social media platforms and other edge devices have posed significant challenges to existing computing platforms for achieving both high throughput and low latency data processing in addition to scalable computing. This entry introduces a real-time computing and programming platform for time-critical GIS (Geographic Information System) applications. In this platform, advanced streaming data processing software, such as Apache Kafka and Spark Streaming, are integrated to enable data analytics in real-time. This computing platform can also be extended to integrate GeoAI (Geospatial Artificial Intelligence) based machine learning models to leverage both historical and streaming data to achieve real-time prediction and intelligent geospatial analytics. Two real-time geospatial applications in terms of flood simulation and climate data visualization are introduced to demonstrate how real-time programming and computing can help tackle real-world problems with important societal impacts.

Liu, Yan↗
DOE OSTI2024

Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

Electronic structure theory, i.e., quantum chemistry, is the fundamental building block for many problems in computational chemistry. Here we present a new distributed computing framework (BigChem), which allows for an efficient solution of many quantum chemistry problems in parallel. BigChem is designed to be easily composable and leverages industry-standard middleware (e.g., Celery, RabbitMQ, and Redis) for distributed approaches to large scale problems. BigChem can harness any collection of worker nodes, including ones on cloud providers (such as AWS or Azure), local clusters, or supercomputer centers (and any mixture of these). BigChem builds upon MolSSI packages, such as QCEngine to standardize the operation of numerous computational chemistry programs, demonstrated here with Psi4, xtb, geomeTRIC, and TeraChem. BigChem delivers full utilization of compute resources at scale, offers a programable canvas for designing sophisticated quantum chemistry workflows, and is fault tolerant to node failures and network disruptions. We demonstrate linear scalability of BigChem running computational chemistry workloads on up to 125 GPUs. Finally, we present ChemCloud, a web API to BigChem and successor to TeraChem Cloud. ChemCloud delivers scalable and secure access to BigChem over the Internet.

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

Composable Programming of Hybrid Workflows for Quantum Simulation

We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data structures and methods that enable programming of a broad variety of complex hybrid quantum simulation applications. The abstract core of our scheme is distilled from the analysis of the current quantum simulation algorithms. Subsequently, it allows a synthesis of new hybrid algorithms and workflows via the extension, specialization, and dynamic customization of the abstract core classes defined by our design. We implement our design scheme using the hardware-agnostic programming language QCOR into the QuaSiMo library. To validate our implementation, we test and show its utility on commercial quantum processors from IBM, running some prototypical quantum simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

ASCR Report on a Quantum Computing Testbed for Science

This report details the findings of the Quantum Testbed Stakeholder Workshop sponsored by the Department of Energy’s Advanced Scientific Computing Research Program to identify opportunities and challenges in establishing a quantum testbed to advance quantum computing hardware and software systems that will enable science investigations. The workshop was help on February 14 – 16, 2017 in Washington DC and served as a forum for individual stakeholders from academia, industry, national laboratories, and government to provide their perspectives and ideas on the overarching goals and objectives of a quantum testbed, technical considerations, and how a quantum testbed program would be synergistic with other nascent quantum computing efforts in the US and worldwide. This report summarizes discussions on best practices for management of various types of collaborative research activities, including topics such as workforce training and building strong relationships with the research community. It also reviews specific technologies that have been identified by the ASCR Program as being important for the success of a quantum testbed whose overall goal is advancing quantum computing for scientific applications in the next five years.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

An Integrated Development Environment for Adiabatic Quantum Programming

Adiabatic quantum computing is a promising route to the computational power afforded by quantum information processing. The recent availability of adiabatic hardware raises the question of how well quantum programs perform. Benchmarking behavior is challenging since the multiple steps to synthesize an adiabatic quantum program are highly tunable. We present an adiabatic quantum programming environment called JADE that provides control over all the steps taken during program development. JADE captures the workflow needed to rigorously benchmark performance while also allowing a variety of problem types, programming techniques, and processor configurations. We have also integrated JADE with a quantum simulation engine that enables program profiling using numerical calculation. The computational engine supports plug-ins for simulation methodologies tailored to various metrics and computing resources. We present the design, integration, and deployment of JADE and discuss its use for benchmarking adiabatic quantum programs.

ISING MODEL↗
DOE OSTI2012

Bringing Advanced Computational Techniques to Energy Research (BACTER)

This report briefly summarizes the achievements of the BACTER training program in computational biology, sponsored by the US Department of Energy’s SciDAC and Genomics:GTL programs. We thank them for their support and generosity over the course of this interdisciplinary training initiative. We began in 2004 with a small group of dedicated graduate students and postdocs. Our goal was to enhance training of quantitative scientists in biological areas of relevance to the DOE mission, as well as to integrate biological scientists and cross-train them in areas of quantitative research. Our early students have now matriculated and gone on to postdoctoral positions at Yale, UC Berkeley, UC Irvine, and Imperial College, while others have taken positions in local biotech firms here in Madison based on their positive experiences with the research climate here. Two former postdocs went into faculty jobs (University of California Merced and Northern Illinois University) while others went on for additional postdoctoral training (Purdue, Duke) and still others went on into industry. Over the course of time, we have experimented with new training activities, including embedded science writers and scientific programmers. Our final training experiment was to train two computational and experimental students/postdocs to work in unison on new projects, to see whether this would accelerate transfer of knowledge and scientific discovery. As evidenced by the high-quality publications and career trajectories of our trainees, and the rapid progress of cross-training projects initiated during our final year, our efforts were very successful in understanding how to better advance the role of quantitative science in bioenergy research and to train the next generation of researchers to help make biofuels a viable energy source for to help meet the needs of the US population.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

INL Senior Project

What did my team set out to accomplish:? Can I put a custom Machine Learning Model on FPGA?? Can I analyze network traffic in real time?? Can a QSFP port be used with an FPGA?? Does a visual representation of the latent space enhance our understanding of network traffic?? What is QSFP QSFP (Quad Small Form-Factor Pluggable)? QSFP supports transfer speeds generally up to 100Gb/s? Runs 4 parallel lines running up to 28 Gb/s? Why the latent space is important to our project ?Latent space is the compressed mapping of data points in a non-linear fashion? Create an understanding of the relationship of data collected? Can represent that relationship of a single network packet in 3 points (X, Y, Z) Project Outline FPGA? Custom Xilinx Petalinux Image for the operating system? Python program to collect packets and run them through the DPU (Data Processing Unit)? The program then sends the information over a socket to a computer? Display Program? Python Program that collects the information sent from the FPGA and display it in a graph

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2018

Method of processing an image

A non-transitory computer-readable medium encoded with a computer-readable program, which when executed by a processor, will cause a computer to execute a computational method, the computational method including collecting an image data, wherein the collecting the image data comprises collecting a first plurality of RGB images and a second plurality of hyperspectral images. The method further includes orthorectifying the image data to produce an RGB based orthophoto and a partially rectified hyperspectral orthophoto. The method further includes selecting tie features from each of the RGB based orthophoto and the partially rectified hyperspectral orthophoto. Lastly, the method includes registering the features of the partially rectified hyperspectral orthophoto into the tie features of the RGB based orthophoto.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Method of processing an image

A non-transitory computer-readable medium encoded with a computer-readable program, which when executed by a processor, will cause a computer to execute a computational method, the computational method including collecting an image data, wherein the collecting the image data comprises collecting a first plurality of RGB images and a second plurality of hyperspectral images. The method further includes orthorectifying the image data to produce an RGB based orthophoto and a partially rectified hyperspectral orthophoto. The method further includes selecting tie features from each of the RGB based orthophoto and the partially rectified hyperspectral orthophoto. Lastly, the method includes registering the features of the partially rectified hyperspectral orthophoto into the tie features of the RGB based orthophoto.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Method of processing an image

A non-transitory computer-readable medium encoded with a computer-readable program, which when executed by a processor, will cause a computer to execute a computational method, the computational method including collecting an image data, wherein the collecting the image data comprises collecting a first plurality of RGB images and a second plurality of hyperspectral images. The method further includes orthorectifying the image data to produce an RGB based orthophoto and a partially rectified hyperspectral orthophoto. The method further includes selecting tie features from each of the RGB based orthophoto and the partially rectified hyperspectral orthophoto. Lastly, the method includes registering the features of the partially rectified hyperspectral orthophoto into the tie features of the RGB based orthophoto.

97 MATHEMATICS AND COMPUTING↗