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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Crosscut report: Exascale Requirements Reviews, March 9–10, 2017 – Tysons Corner, Virginia. An Office of Science review sponsored by: Advanced Scientific Computing Research, Basic Energy Sciences, Biological and Environmental Research, Fusion Energy Sciences, High Energy Physics, Nuclear Physics

The mission of the U.S. Department of Energy Office of Science (DOE SC) is the delivery of scientific discoveries and major scientific tools to transform our understanding of nature and to advance the energy, economic, and national security missions of the United States. To achieve these goals in today’s world requires investments in not only the traditional scientific endeavors of theory and experiment, but also in computational science and the facilities that support large-scale simulation and data analysis. The Advanced Scientific Computing Research (ASCR) program addresses these challenges in the Office of Science. ASCR’s mission is to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to DOE. ASCR supports research in computational science, three high-performance computing (HPC) facilities — the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory and Leadership Computing Facilities at Argonne (ALCF) and Oak Ridge (OLCF) National Laboratories — and the Energy Sciences Network (ESnet) at Berkeley Lab. ASCR is guided by science needs as it develops research programs, computers, and networks at the leading edge of technologies. As we approach the era of exascale computing, technology changes are creating challenges for science programs in SC for those who need to use high performance computing and data systems effectively. Numerous significant modifications to today’s tools and techniques will be needed to realize the full potential of emerging computing systems and other novel computing architectures. To assess these needs and challenges, ASCR held a series of Exascale Requirements Reviews in 2015–2017, one with each of the six SC program offices,1 and a subsequent Crosscut Review that sought to integrate the findings from each. Participants at the reviews were drawn from the communities of leading domain scientists, experts in computer science and applied mathematics, ASCR facility staff, and DOE program managers in ASCR and the respective program offices. The purpose of these reviews was to identify mission-critical scientific problems within the DOE Office of Science (including experimental facilities) and determine the requirements for the exascale ecosystem that would be needed to address those challenges. The exascale ecosystem includes exascale computing systems, high-end data capabilities, efficient software at scale, libraries, tools, and other capabilities. This effort will contribute to the development of a strategic roadmap for ASCR compute and data facility investments and will help the ASCR Facility Division establish partnerships with Office of Science stakeholders. It will also inform the Office of Science research needs and agenda. The results of the six reviews have been published in reports available on the web at http://exascaleage.org/. This report presents a summary of the individual reports and of common and crosscutting findings, and it identifies opportunities for productive collaborations among the DOE SC program offices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Collaborative Computing Center (C3)

High Performance Computing (HPC) compliments theory and informs experimental processes in support of NE programs Big Data Analytics capabilities aid in the discovery of science-relevant relationships in data The C520 staff is made up of 19 Staff – Engineering, Basic Sciences, Computer Science, Statistics, Data Science, Technology Computer Computing Hardware Operations include: Falcon is fully utilized with an average 3X over subscription of waiting jobs over the past year Lemhi recently deployed in Feb 2019 Sawtooth procurement underway with Fall 2019 delivery 509 HPC accounts, lab, industry, university users 1.2 PB disk storage, 1.0 PB scratch storage, 0.8 PB disaster recovery storage Collaborative Computing Center nearing completion with approximately 200 staff -- Office space and 200 racks -- Data Center space for computer equipment

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2018

Women in Science: Fermilab computing analyst Margherita Vittone-Wiersma

With February 11 marking the International Day of Women and Girls in Science, female physicists, engineers and computer scientists from CERN and Fermilab share their experiences of building careers in science. Margherita Vittone-Wiersma came to Fermilab as a physicist in February 1985. Together with a group of researchers from Italy's Institute of Nuclear Physics, she began a new experiment called E687. But she soon learned that she preferred working on data acquisition and the many methods to store and access the huge amount of data coming out of science experiments. What was once mere megabytes of data is now terabytes of information - and experimental physicists need to be able to retrieve stored data and monitor data coming from the detectors in real-time. "It's been an incredible change in scale of the amount of data that is handled by computers and has to be analyzed by the physicists," she says. Margherita migrated from physics to her new role in computing through lots of hands-on learning and classes in different programming languages and software development offered at Fermilab. She officially joined the lab's computing division in 1989. "It's a great experience to work with the physicists," she says. Together physicists and computing experts iterate over tools "to make sure that everything is working the way they expect. It's very rewarding." Credits: Video production - Fermilab Creative Services Music Copyright: Universal Production Music Astral Light Chevalier Idea originally conceived by Tanya Levshina, Fermilab and Maria Dimou, CERN.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2014

Damsel - A Data Model Storage Library for Exascale Science

The goal of this project is to enable exascale computational science applications to interact conveniently and efficiently with storage through abstractions that match their data models. We will accomplish this through three major activities: (1) identifying major data model motifs in computational science applications and developing representative benchmarks; (2) developing a data model storage library, called Damsel, that supports these motifs, provides efficient storage data layouts, incorporates optimizations to enable exascale operation, and is tolerant to failures; and (3) productizing Damsel and working with computational scientists to encourage adoption of this library by the scientific community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Damsel: A Data Model Storage Library for Exascale Science

The goal of this project is to enable exascale computational science applications to interact conveniently and efficiently with storage through abstractions that match their data models. We will accomplish this through three major activities: (1) identifying major data model motifs in computational science applications and developing representative benchmarks; (2) developing a data model storage library, called Damsel, that supports these motifs, provides efficient storage data layouts, incorporates optimizations to enable exascale operation, and is tolerant to failures; and (3) productizing Damsel and working with computational scientists to encourage adoption of this library by the scientific community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Summer Proceedings 2018: The Center for Computing Research at Sandia National Laboratories

The Center for Computing Research (CCR) at Sandia National Laboratories organizes an active and productive summer program each year, in coordination with the Computer Science Research Institute (CSRI) and Cyber Engineering Research Institute (CERI). CERI focuses on open, exploratory research in cyber security in partnership with academia, industry, and government, and provides collaborators an accessible portal to Sandia's cybersecurity experts and facilities. Moreover, CERI provides an environment for visionary, threat-informed research on national cyber challenges. CSRI brings university faculty and students to Sandia National Laboratories for focused collaborative research on DOE computer and computational science problems. CSRI provides a mechanism by which university researchers learn about problems in computer and computational science at DOE Laboratories. Participants conduct leading - edge research, interact with scientists and engineers at the laboratories, and help transfer the results of their research to programs at the labs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

DES science portal: Computing photometric redshifts

We present the Dark Energy Survey (DES) Science Portal, an integratedweb-based data interface designed to facilitate scientific analysis. Wedemonstrate how the Portal can provide a reliable environment to accesscomplete data sets, provide validation algorithms and metrics in the case ofmultiple methods and training configurations, and maintain the provenancebetween the different steps of a complex calculation, while ensuringreproducibility of the results. We use the estimation of DES photometricredshifts (photo-$z$s) as an example. A significant challenge facingphotometric surveys for cosmological purposes, such as DES, is the need toproduce reliable redshift estimates. The choice between competing algorithmsand configurations and the maintenance of an up-to-date spectroscopic databaseto build training sets, for example, are complex tasks when dealing with largeamounts of data that are regularly updated and constantly growing. We show howthe DES Science Portal can be used to train and validate several photo-$z$algorithms using the DES first year (Y1A1) data. The photo-$z$s estimated inthe Portal are used to feed the creation of catalogs for scientific workflows.While the DES collaboration is still developing techniques to obtain precisephoto-$z$s, having a structured framework like the one presented here iscritical for the systematic vetting of DES algorithmic improvements and theconsistent production of photo-$z$s in future DES releases.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1993

RIACS/USRA

The Research Institute for Advanced Computer Science (RIACS) was established by the Universities Space Research Association (USRA) at the NASA Ames Research Center (ARC) on 6 June 1983. RIACS is privately operated by USRA, a consortium of universities with research programs in the aerospace sciences, under contract with NASA. The primary mission of RIACS is to provide research and expertise in computer science and scientific computing to support the scientific missions of NASA ARC. The research carried out at RIACS must change its emphasis from year to year in response to NASA ARC's changing needs and technological opportunities. A flexible scientific staff is provided through a university faculty visitor program, a post doctoral program, and a student visitor program. Not only does this provide appropriate expertise but it also introduces scientists outside of NASA to NASA problems. A small group of core RIACS staff provides continuity and interacts with an ARC technical monitor and scientific advisory group to determine the RIACS mission. RIACS activities are reviewed and monitored by a USRA advisory council and ARC technical monitor. Research at RIACS is currently being done in the following areas: Parallel Computing, Advanced Methods for Scientific Computing, High Performance Networks and Technology, and Learning Systems. Parallel compiler techniques, adaptive numerical methods for flows in complicated geometries, and optimization were identified as important problems to investigate for ARC's involvement in the Computational Grand Challenges of the next decade.

Oliger, Joseph↗
DOE OSTI2021

Data Science and Computation for Rapid and Dynamic Compression Experiment Workflows at Experimental Facilities, September 8-11, 2020. Workshop Report

The application of high pressure to materials has enabled discoveries in scientific fields such as planetary science, materials science, and materials synthesis. Recent advances in X-ray user light sources and other facilities, co-location and integration of user facilities with high-pressure drivers, availability of high-performance computing (HPC) platforms, and the development of new data science techniques have created opportunities for, and challenges in, advancing data analytics for rapid and dynamic compression experiments. To address these challenges, harness the emerging technology now available, and expedite scientific discovery, Los Alamos National Laboratory (LANL) hosted a virtual workshop entitled “Data Science and Computation for Rapid and Dynamic Compression Workflows at Experimental Facilities” from September 8 to 11, 2020. The workshop included 95 registered scientists and analytics experts from 15 universities, 9 United States (US) national laboratories, 5 US and European X-ray light sources, neutron sources such as the Los Alamos Neutron Science Center (LANSCE), other big science facilities such as the National Ignition Facility (NIF), and an industry representative. The workshop included 31 invited talks and 4 lightning talks by students and postdocs.

36 MATERIALS SCIENCE↗
NASA NTRS1992

USRA/RIACS

The Research Institute for Advanced Computer Science (RIACS) was established by the Universities Space Research Association (USRA) at the NASA Ames Research Center (ARC) on June 6, 1983. RIACS is privately operated by USRA, a consortium of universities with research programs in the aerospace sciences, under a cooperative agreement with NASA. The primary mission of RIACS is to provide research and expertise in computer science and scientific computing to support the scientific missions of NASA ARC. The research carried out at RIACS must change its emphasis from year to year in response to NASA ARC's changing needs and technological opportunities. A flexible scientific staff is provided through a university faculty visitor program, a post doctoral program, and a student visitor program. Not only does this provide appropriate expertise but it also introduces scientists outside of NASA to NASA problems. A small group of core RIACS staff provides continuity and interacts with an ARC technical monitor and scientific advisory group to determine the RIACS mission. RIACS activities are reviewed and monitored by a USRA advisory council and ARC technical monitor. Research at RIACS is currently being done in the following areas: (1) parallel computing; (2) advanced methods for scientific computing; (3) learning systems; (4) high performance networks and technology; and (5) graphics, visualization, and virtual environments. In the past year, parallel compiler techniques and adaptive numerical methods for flows in complicated geometries were identified as important problems to investigate for ARC's involvement in the Computational Grand Challenges of the next decade. We concluded a summer student visitors program during this six months. We had six visiting graduate students that worked on projects over the summer and presented seminars on their work at the conclusion of their visits. RIACS technical reports are usually preprints of manuscripts that have been submitted to research journals or conference proceedings. A list of these reports for the period July 1, 1992 through December 31, 1992 is provided.

Oliger, Joseph↗
NASA NTRS1992

USRA/RIACS

The Research Institute for Advanced Computer Science (RIACS) was established by the Universities Space Research Association (USRA) at the NASA Ames Research Center (ARC) on 6 June 1983. RIACS is privately operated by USRA, a consortium of universities with research programs in the aerospace sciences, under a cooperative agreement with NASA. The primary mission of RIACS is to provide research and expertise in computer science and scientific computing to support the scientific missions of NASA ARC. The research carried out at RIACS must change its emphasis from year to year in response to NASA ARC's changing needs and technological opportunities. A flexible scientific staff is provided through a university faculty visitor program, a post doctoral program, and a student visitor program. Not only does this provide appropriate expertise but it also introduces scientists outside of NASA to NASA problems. A small group of core RIACS staff provides continuity and interacts with an ARC technical monitor and scientific advisory group to determine the RIACS mission. RIACS activities are reviewed and monitored by a USRA advisory council and ARC technical monitor. Research at RIACS is currently being done in the following areas: Parallel Computing; Advanced Methods for Scientific Computing; Learning Systems; High Performance Networks and Technology; Graphics, Visualization, and Virtual Environments.

Oliger, Joseph↗
DOE OSTI2022

Tensor networks for High Energy Physics: contribution to Snowmass 2021

Tensor network methods are becoming increasingly important for high-energy physics, condensed matter physics and quantum information science (QIS). We discuss the impact of tensor network methods on lattice field theory, quantum gravity and QIS in the context of High Energy Physics (HEP). These tools will target calculations for strongly interacting systems that are made difficult by sign problems when conventional Monte Carlo and other importance sampling methods are used. Further development of methods and software will be needed to make a significant impact in HEP. We discuss the roadmap to perform quantum chromodynamics (QCD) related calculations in the coming years. The research is labor intensive and requires state of the art computational science and computer science input for its development and validation. We briefly discuss the overlap with other science domains and industry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Biological and Environmental Research Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Biological and Environmental Research, March 28-31, 2016, Rockville, Maryland

Understanding the fundamentals of genomic systems or the processes governing impactful weather patterns are examples of the types of simulation and modeling performed on the most advanced computing resources in America. High-performance computing and computational science together provide a necessary platform for the mission science conducted by the Biological and Environmental Research (BER) office at the U.S. Department of Energy (DOE). This report reviews BER’s computing needs and their importance for solving some of the toughest problems in BER’s portfolio. BER’s impact on science has been transformative. Mapping the human genome, including the U.S.-supported international Human Genome Project that DOE began in 1987, initiated the era of modern biotechnology and genomics-based systems biology. And since the 1950s, BER has been a core contributor to atmospheric, environmental, and climate science research, beginning with atmospheric circulation studies that were the forerunners of modern Earth system models (ESMs) and by pioneering the implementation of climate codes onto high-performance computers. See http://exascaleage.org/ber/ for more information.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Controlling Proton Delivery with Catalyst Structural Dynamics

The fastest synthetic molecular catalysts for production and oxidation of H2 emulate components of the active site of natural hydrogenases. The role of controlled structural dynamics is recognized as a critical component in the catalytic performance of many enzymes, including hydrogenases, but is largely neglected in the design of synthetic molecular cata-lysts. In this work, the impact of controlling structural dynamics on the rate of production of H2 was studied for a series of [Ni(PPh2NC6H4-R2)2]2+ catalysts including R = n-hexyl, n-decyl, n-tetradecyl, n-octadecyl, phenyl, or cyclohexyl. A strong correlation was observed between the ligand structural dynamics and the rates of electrocatalytic hydrogen production in acetonitrile, acetonitrile-water, and protic ionic liquid-water mixtures. Specifically, the turnover frequencies correlate inversely with the rates of ring inversion of the amine-containing ligand, as this dynamic process dictates the positioning of the proton relay in the second coordination sphere and therefore governs protonation at either catalytically productive or non-productive sites. This study demonstrates that the dynamic processes involved in proton delivery can be controlled through modifications of the outer coordination sphere of the catalyst, similar to the role of the protein architecture in many enzymes. The present work provides new mechanistic insight into the large rate enhancements observed in aqueous protic ionic liquid media for the [Ni(PPh2NR2)]2+ family of catalysts. The incorporation of controlled structural dynamics as a design parameter to modulate proton delivery in molecular catalysts has enabled H2 production rates that are up to three orders of magnitude faster than the [Ni(PPh2NPh2)]2+complex. The observed turnover frequencies are up to 106 s-1 in acetonitrile-water, and over 107 s-1 in protic ionic liquid-water mixtures, with a minimal increase in overpotential. This material is based upon work supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory, a DOE national scientific user facility located at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE.

electrocatalysis, structural dynamics↗
DOE OSTI2017

rvGAHP: push-based job submission using reverse SSH connections. In: WORKS '17 Proceedings of the 12th Workshop on Workflows in Support of Large-Scale Science, Article No. 3

Computational science researchers running large-scale scientific workflow applications often want to run their workflows on the largest available compute systems to improve time to solution. Workflow tools used in distributed, heterogeneous, high performance computing environments typically rely on either a push-based or a pull-based approach for resource provisioning from these compute systems. However, many large clusters have moved to two-factor authentication for job submission, making traditional automated push-based job submission impossible. On the other hand, pull-based approaches such as pilot jobs may lead to increased complexity and a reduction in node-hour efficiency. In this paper, we describe a new, efficient approach based on HTCondor-G called reverse GAHP (rvGAHP) that allows us to push jobs using reverse SSH submissions with better efficiency than pull-based methods. We successfully used this approach to perform a large probabilistic seismic hazard analysis study using SCEC's CyberShake workflow in March 2017 on the Titan Cray XK7 hybrid system at Oak Ridge National Laboratory.

Callaghan, Scott↗
DOE OSTI2021

Nuclear Science User Facilities High Performance Computing: Provide a Science Gateway for HPC Users

Idaho National Laboratory (INL), supported by the Department of Energy Office of Nuclear Energy (DOE-NE) through the Nuclear Science User Facilities (NSUF), provides direct access to the Barracuda Virtual Reactor and 18 Multiphysics Object-Oriented Simulation Environment (MOOSE) applications via a web-based science gateway developed using Open Ondemand on the INL high performance computing (HPC) systems. This gateway features the computational tools of the Nuclear Computational Resource Center (NCRC) and the computing resources of the INL high performance computing systems. These computational tools are a key foundation of collaboration and innovation in nuclear energy systems research. High performance computing resources and INL staff directly support the mission and objectives of DOE-NE. The Barracuda Virtual Reactor was the first science gateway deployed in Jan 2021 to support NSUF users. In July 2021, the science gateway was expanded to support access to NCRC codes for use across all supported INL HPC systems. The HPC science gateway currently supports 20 total applications. The gateway also includes access to training resources specific to NCRC tools.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Quantum Networks for Open Science (QNOS) Workshop

Quantum computing systems currently being developed will have extraordinary capabilities to effectively solve complex problems in computational sciences, communication networks, artificial intelligence, and data processing, and will provide a powerful capability for researchers in almost every scientific discipline. Harnessing the full potential of quantum computing will require an ecosystem with a broad spectrum of quantum technologies. Quantum networks are one of the critical and highly anticipated components of this ecosystem. The combination of quantum computing and quantum networks are crucial to the US Department of Energy’s (DOE) mission to provide scientists with the state-of-the-art computational capabilities.

97 MATHEMATICS AND COMPUTING↗