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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 577 records · Page 32

Improving public communication through environmental data transparency at Los Alamos National Laboratory - 15306

The Los Alamos National Laboratory (LANL) environmental data span a wide range of media, including air, soil, sediment, water, foodstuff, and biota as well as over 1000 analytes and time periods extending over 4 decades, resulting in over 14 million records to manage and analyze. At a time of budget cuts and rapid social and technological change, the public, regulatory and compliance agencies, and stakeholders demand accelerated data delivery and efficiency, information sharing, and transparency in the dissemination and handling of samples collected in and around LANL. Meeting these requirements, while constraining the associated costs can be challenging; however, LANL has achieved this by adopting a cloud-based database called the Environmental Information Management (EIM) system and its public database counterpart, IntellusNM (Intellus) (www.intellusnm.com). To be consistent with federal initiatives to move government computing into cloud-based services, LANL chose to partner with an existing cloud-based vendor, Locus Technologies, to implement a software-as-a-service model. As an additional cost-saving measure, local regulatory and compliance agencies collaborated with LANL to incorporate their data into EIM and Intellus database. By adopting a single platform cloud-based solution to replace 12 different pre-existing environmental data systems, LANL has streamlined environmental data processes, resulting in over $15 million cost savings through 2015. EIM, LANL's internal cloud database, provides a cradle-to-grave process for data handling. EIM supports LANL's entire data process from detailed sample planning, mobile data collection using iOS mobile devices, to automated bottle labeling, generation of chain of custody, analytical lab electronic data deliverable upload, auto data validation, sample tracking, and custom regulatory and compliance reports. EIM has functionality to assess data in various ways such as the ability to design new formatted reports, a free-form structured query language tool of the entire database, exceedance reports, calculation engine, charting, trends, and statistics. EIM also has interactive geographic information system layers and analyte concentration color contour mapping capabilities. Additionally, and of greater importance to LANL, EIM supports the ability for third-party landowners to review data before release to the public, thus ensuring transparency and confidence in LANL's stewardship of human health and the environment. Intellus, the database counterpart of EIM, is the publicly available view of the entire LANL database and requires no data feeds or transformations. Intellus allows user-friendly access to LANL's environmental data as it is collected, providing the public, scientists, remediation teams, regulators, and stakeholders within hours of receipt. Full transparency in giving the public access to environmental data information provides LANL's overall solution to environmental data management for the public. By making the data easy to obtain, search, and query for interested stakeholders, the system enables confidence in LANL's stewardship of the environment. Working together identifies key topics of improvements, develop strategies and help support innovation and substantial advances within LANL's environmental data management system. (authors)

54 ENVIRONMENTAL SCIENCES↗

HPC Molecular Simulation Tries Out a New GPU: Experiences on Early AMD Test Systems for the Frontier Supercomputer

Molecular simulation is an important tool for nu- merous efforts in physics, chemistry, and the biological sciences. Simulating molecular dynamics requires extremely rapid cal- culations to enable sufficient sampling of simulated temporal molecular processes. The Hewlett Packard Enterprise (HPE) Cray EX Frontier supercomputer installed at the Oak Ridge Leadership Computing Facility (OLCF) will provide an exascale resource for open science, and will feature graphics processing units (GPUs) from Advanced Micro Devices (AMD). The future LUMI supercomputer in Finland will be based on an HPE Cray EX platform as well. Here we test the ports of several widely used molecular dynamics packages that have each made substantial use of acceleration with NVIDIA GPUs, on Spock, the early Cray pre-Frontier testbed system at the OLCF which employs AMD GPUs. These programs are used extensively in industry for pharmaceutical and materials research, as well as academia, and are also frequently deployed on high-performance computing (HPC) systems, including national leadership HPC resources. We find that in general, performance is competitive and installation is straightforward, even at these early stages in a new GPU ecosystem. Our experiences point to an expanding arena for GPU vendors in HPC for molecular simulation.

Sedova, Ada↗

Parallel Optical Flow Processing of 4D Cardiac CT Data on Multicore Clusters, In: 2014 IEEE 17th International Conference on Computational Science and Engineering

Optical flow is the distribution of apparent velocities of movement of brightness patterns in a sequence of images. For large 3D image sequences, optical flow applications are time consuming and memory-bound. To cope with these problems, in this paper, we present parallel optical flow processing of 4D cardiac CT data on multicore cluster systems to significantly shorten the time for computing velocity fields of the heart in order to aid cardiologists in diagnosing heart disease such as myocardial infarction and cardiac dysrhythmia in time. First, we modify and extend two traditional 2D optical flow methods Horn-Schunck and Lucas-Kanade to three-dimensional cases to process the 4D cardiac CT data. Second, we extend Mat lab MPI to support parallel computing with Mat lab and Octave on these cluster systems. Then we develop the parallel Mat lab/Octave optical flow applications for the 4D cardiac CT data in detail. Our experimental results show that these parallel optical flow applications have good scalability with close to linear speedup, and are able to shorten the image processing time significantly from more than 5 hours on 4 cores to 1.5 minutes on 1024 cores.

Engineering↗

ALTSched: Improved Scheduling for Time-domain Science with LSST

Abstract Telescope scheduling is the task of determining the best sequence of observations (pointings and filter choices) for a survey system. Because it is computationally intractable to optimize over all possible multiyear sequences of observations, schedulers use heuristics to pick the best observation at a given time. A greedy scheduler selects the next observation by choosing whichever one maximizes a scalar merit function, which serves as a proxy for the scientific goals of the telescope. This sort of bottom-up approach for scheduling is not guaranteed to produce a schedule for which the sum of merit over all observations is maximized. As an alternative to greedy schedulers, we introduce ALTS ched, which takes a top-down approach to scheduling. Instead of considering only the next observation, ALTS ched makes global decisions about which area of sky and which filter to observe in, and then refines these decisions into a sequence of observations taken along the meridian to minimize airmass. We implement ALTS ched for the Large Synoptic Survey Telescope (LSST) and show that it equals or outperforms the baseline greedy scheduler in essentially all quantitative performance metrics. Due to its simplicity, our implementation is considerably faster than O p S im , the simulated greedy scheduler currently used by the LSST Project: a full 10-yr survey can be simulated in 4 minutes, as opposed to tens of hours for O p S im . LSST’s hardware is fixed, so improving the scheduling algorithm is one of the only remaining ways to optimize LSST’s performance. We see ALTS ched as a prototype scheduler that gives a lower bound on the performance achievable by LSST.

79 ASTRONOMY AND ASTROPHYSICS↗

Sizing and Selection of Pressure Relief Valves for High-Pressure Thermal–Hydraulic Systems

This study covers the critical concerns related to the sizing, selection, installation, maintenance, and testing of pressure safety valves (PSVs). The aim is to ensure the safety of pressurized systems, hydrostatic transmission systems, and hydraulic plants, including process plants, thermal power plants, and nuclear reactor systems. PSVs are devices that ensure the safety and reliability of pressurized vessels, lines, and systems during overpressure events. The task of selecting which PSV features are of greatest value for a specific purpose is complex—especially in the design of a high-pressure experimental thermal–hydraulic facility for hydrostatic and transient testing of the reactor system—when the systems are in the design and development phases and require qualification and demonstration to prove that they have reached a given level of technological readiness. The present study highlights the required steps for users to follow the associated rules, guidelines, and recommendations. As a part of this research, case studies are presented to help readers better understand the applicable strategy and standards. A discussion and a review of PSV performance degradation and failure are summarized to provide a better understanding of varied process applications and conditions, including fluid flow dynamics, boundary-layer formation and pressure drops, gas bubble formation and collapse, geometric configurations, inlet/outlet piping, abrupt pressure fluctuations, and acoustic resonance. Moreover, this study discusses the servicing and testing of PSVs in a multiphase pressurized system. Overall, it provides a basic overview of how PSVs ensure the safety of pressurized systems, supported by case studies and industrial practices.

02 PETROLEUM↗

TU-FG-201-03: Automatic Pre-Delivery Verification Using Statistical Analysis of Consistencies in Treatment Plan Parameters by the Treatment Site and Modality

Purpose: A novel computer software system, namely APDV (Automatic Pre-Delivery Verification), has been developed for verifying patient treatment plan parameters right prior to treatment deliveries in order to automatically detect and prevent catastrophic errors. Methods: APDV is designed to continuously monitor new DICOM plan files on the TMS computer at the treatment console. When new plans to be delivered are detected, APDV checks the consistencies of plan parameters and high-level plan statistics using underlying rules and statistical properties based on given treatment site, technique and modality. These rules were quantitatively derived by retrospectively analyzing all the EBRT treatment plans of the past 8 years at authors’ institution. Therapists and physicists will be notified with a warning message displayed on the TMS computer if any critical errors are detected, and check results, confirmation, together with dismissal actions will be saved into database for further review. Results: APDV was implemented as a stand-alone program using C# to ensure required real time performance. Mean values and standard deviations were quantitatively derived for various plan parameters including MLC usage, MU/cGy radio, beam SSD, beam weighting, and the beam gantry angles (only for lateral targets) per treatment site, technique and modality. 2D-based rules of combined MU/cGy ratio and averaged SSD values were also derived using joint probabilities of confidence error ellipses. The statistics of these major treatment plan parameters quantitatively evaluate the consistency of any treatment plans which facilitates automatic APDV checking procedures. Conclusion: APDV could be useful in detecting and preventing catastrophic errors immediately before treatment deliveries. Future plan including automatic patient identify and patient setup checks after patient daily images are acquired by the machine and become available on the TMS computer. This project is supported by the Agency for Healthcare Research and Quality (AHRQ) under award 1R01HS0222888. The senior author received research grants from ViewRay Inc. and Varian Medical System.

60 APPLIED LIFE SCIENCES↗

Test facility for fission chamber assemblies - 239

The Institution -Project Center ITER- with participation of the National Research Nuclear University MEPhI are developing the neutron diagnostics -Divertor Neutron Flux Monitor- (DNFM) for the International Thermonuclear Experimental Reactor (ITER). This diagnostics shall ensure measurement of the total neutron yield and ITER fusion power. Assemblies of fission chambers (FC) with different fissile materials and sensitivities are planned to be used for the neutron flux measurement. Study of fission chambers characteristics and acceptance testing of the diagnostic system will be carried out at the testing facility of the neutronic laboratory of the 'TRINITI' Institute. The facility includes: compact powerful neutron generator with the power, control and monitoring system; remote handling system for FCs positioning and movement; novel three channels data acquisition and processing system. Each acquisition channel contains some measuring circuits with signal processing. This set of circuits provides neutron flux measurement in the range of at least 10 decades for each single FC. Data acquisition and processing system features are: signal digitizing with sample rate up to 125 MHz; real time data processing with computation and data update cycle from 0.1 ms. This paper examines the structure, composition and specification of the test facility. Application software, hardware solutions and the results of fission chambers prototypes tests are discussed. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Frontiers in divalent $f$-block chemistry

Divalent f-block chemistry has undergone rapid expansion in recent years, driven by advances in the stabilization of low-valent lanthanide and actinide complexes. Although f-elements were historically accessed in the +3 or higher oxidation states, the isolation of +2 species has revealed unusual spectroscopic signatures, distinct bonding motifs, and multiple accessible electronic configurations that influence their chemical and physical properties. These developments have generated opportunities in areas including quantum information science, molecular magnetism, catalysis, and luminescence. Computational chemistry has played a pivotal role in interpreting the electronic structure and reactivity of these systems. However, accurately modeling divalent f-block complexes remains challenging because of strong electronic correlation, multiconfigurational character, and the presence of close-in-energy competing electronic states. As experimental capabilities and theoretical methodologies continue to advance, a comprehensive assessment of divalent chemistry is both timely and needed. In this Review, we integrate experimental and theoretical perspectives to provide a systematic analysis of divalent lanthanide and actinide complexes across the f-block series. We critically assess the role of ligands in determining competing ground-state configurations (f n d 1 vs. f n+1 ) resulting in their distinct spectroscopic, magnetic, and bonding properties. Finally, we discuss emerging strategies for predictive modeling and rational design of low-valent f-block molecular systems, with potential applications ranging from dinitrogen reduction to quantum technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tuned to Terrible: A Study of Parallel Particle Advection State of the Practice

The algorithms foundational to visualization are central to the production visualization tools running at computing centers around the world and consume tremendous amounts of finite, limited resources. We believe that understanding the performance characteristics of these algorithms is critical in being good stewards of computational centers' resources. In this paper, we report initial studies on one such foundational algorithm: parallel particle advection. We have performed an extensive parameter study of the de facto standard algorithm that is commonly used in parallel production visualization tools as well as for in situ visualization environments. Our study has shown that the default parameters used in this algorithm lead to generally poor results, and identify settings that optimized performance on the system in our parameter sweep.

97 MATHEMATICS AND COMPUTING↗

What is the current state of the science of Cyber defense?

My overall sense of the cyber defense field is one of an adolescent discipline currently bogged down in a cloud of issues, the most iconic of which is the great diversity of approaches that are being aggregated to form a coherent field. Because my own expertise is complex systems and materials physics research, I have limited direct experience in cyber security sciences except as a user of secure networks and computing resources. However, in producing this report, I have found with certainty that there exists no calculus for cyber risk assessment, mitigation, and response, although some hopeful precepts toward this end are emerging.

Computer Science↗

Massive Asynchronous Parallelization of Sparse Matrix Factorizations

Solving sparse problems is at the core of many DOE computational science applications. We focus on the challenge of developing sparse algorithms that can fully exploit the parallelism in extreme-scale computing systems, in particular systems with massive numbers of cores per node. Our approach is to express a sparse matrix factorization as a large number of bilinear constraint equations, and then solving these equations via an asynchronous iterative method. The unknowns in these equations are the matrix entries of the factorization that is desired.

97 MATHEMATICS AND COMPUTING↗

Toward Well-Provenanced Computer System Benchmarking: An Update

This report provides an update on the current design, implementation, and usage of bueno, a Python framework enabled by container technology that supports gradations of reproducibility for wellprovenanced benchmarking of sequential and parallel programs. The ultimate goal of the bueno project is to provide convenient access to mechanisms that aid in the automated generation, collection, and dissemination of data relevant for experimental reproducibility in computer system benchmarking.

97 MATHEMATICS AND COMPUTING↗

Position Papers for the ASCR Workshop on Reimagining Codesign

On behalf of the Advanced Scientific Computing Research (ASCR) program in the US Department of Energy (DOE) Office of Science, we are organizing a Workshop on Reimagining Codesign (ReCoDe). Codesign is the process of jointly designing interoperating components of a computing system—in particular: applications, algorithms, system software, programming models, and the hardware on which they run. The goal is to maximize the overall performance, efficiency, and other desirable qualities of the system as a whole. Codesign is a standard methodology in the embedded-systems community, where space, power, and cost constraints are commonly pitted against execution speed for a tightly constrained feature set. Over the last decade, the DOE has invested in codesign efforts to foster the development of exascale computing systems for broad classes of scientific and engineering applications. The ReCoDe workshop hopes to explore how scientific applications of interest to the DOE can be accelerated through close interactions with hardware designers and software-stack developers, in which all components adapt to each other’s requirements and constraints. We want to answer the question of what are the key tools and methodologies for accomplishing codesign in today’s computing landscape, and what will be the highest impact targets for meeting DOE’s emerging mission requirements. This workshop aims to bring together DOE, industry, and academia to identify opportunities to build on past codesign successes and identify new areas that are either emerging or that may need reimagining for the future. We want to continue to find opportunities that can be pursued as a joint effort and continue to break down the traditional customer/vendor dichotomy with true partnerships. From this work, DOE will benefit from increased application performance relative to what stock hardware or existing general-purpose roadmaps can provide, and vendors will benefit from expanding their hardware’s capabilities to address needs they might have not otherwise anticipated and thereby create more widespread interest in their products. The workshop will be structured around a set of breakout sessions, with every attendee expected to participate actively in the discussions. Afterward, workshop attendees—from DOE, industry, and academia—will produce a report for ASCR that summarizes the findings made during the workshop.

97 MATHEMATICS AND COMPUTING↗

Computer Simulation of Complex Systems at the Extremes of pH (Final Report)

During the final funding period of the above-mentioned grant, a number of key milestones were achieved as they relate to the Separation Science program. Below are the descriptions of those efforts and the papers published in support of them (see also submitted publication list). There was a strong focus during the final funding period was on hydrated protons and the unique properties of acidic solutions, which as pertinent to many separations processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗