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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

We describe a number of recently developed techniques for improving the performance of large-scalenuclear configuration interaction calculations on high performance parallel computers. We show thebenefit of using a preconditioned block iterative method to replace the Lanczos algorithm that hastraditionally been used to perform this type of computation. The rapid convergence of the block iterativemethod is achieved by a proper choice of starting guesses of the eigenvectors and the construction of aneffective preconditioner. These acceleration techniques take advantage of special structure of the nuclearconfiguration interaction problem which we discuss in detail. The use of a block method also allows usto improve the concurrency of the computation, and take advantage of the memory hierarchy of modernmicroprocessors to increase the arithmetic intensity of the computation relative to data movement. Wealso discuss the implementation details that are critical to achieving high performance on massivelyparallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to threetimes faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.

Shao, Meiyue↗
DOE OSTI2015

SU-E-T-160: Characterization and Monitoring of Linear Accelerator Gantry Radiation Isocenter Motion

Purpose: To characterize the motion of the radiation isocenter, over time, as a function of gantry rotation for multiple linear accelerators (linacs). Two semi-automated image-based quality control (QC) test workflows were designed to achieve this goal. Methods: The full QC-test workflow for motion characterization consisted of acquiring 16 megavoltage images at 8 gantry angles of a ball-bearing suspended off the end of the couch. Performance constancy was assessed using a shortened QC-test workflow which consisted of imaging a cube phantom placed on the couch (5 images at 4 gantry angles). Both workflows use an image processing algorithm to determine the field center and phantom position on each image and computed radiation isocenter motion as a function of gantry angle. Motion was characterized for 9 linacs of same model and performance monitored for 2 months on 3 linacs. Results: The maximum isocenter motion determined with the full-workflow for 9 linacs was within 0.38–0.79 mm. The shortened-workflow usually agreed within 0.1 mm with the full-workflow and the time required for these methods was about 4 and 15 min, respectively. For all linacs, the isocenter motion perpendicular to the gantry rotation plane followed a consistent pattern with maximum amplitude of 0.36–0.59 mm. In the gantry rotation plane, the variation among linacs was higher and the beam axis described a circle of up to 0.6 mm radius around the gantry axis of rotation (2 linacs). The radiation isocenter motion was stable as a function of time for the monitored linacs and was within ±0.1 mm of the average. Conclusion: Radiation isocenter motion parallel and perpendicular to the gantry rotation plane was characterized. In the gantry rotation plane, beam spot positioning adjustment might be used to reduce the observed radiation isocenter motion. A shortened-workflow was designed and enables performance monitoring over time.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-AB-BRB-09: Real Time In Vivo Scintillating Fiber Array Detector for Medical LINACS

Purpose: An in vivo transmission scintillation fiber detector was developed to monitor patient treatment in real time for the enhancement of patient safety and treatment accuracy. The detector system is capable of monitoring each pulse from a medical LINAC during treatment to determine the dose delivered as treatment progresses. Methods: The detector system consists of 60 parallel scintillating fibers coupled to fast data processing optoelectronics that can monitor the beam fluence in real time. Each 2.5mm{sup 2} square fiber is aligned with an MLC leaf pair and is long enough to capture a 40cm field. The fibers are embedded within a water equivalent polymer substrate that is secured in the LINAC accessory tray. The fibers are coupled to high speed photosensors and front end amplifiers that filter noise and pass each pulse to a high speed analog-to-digital converter. The system components are capable of detecting pulse repetition times shorter than what is delivered by a medical LINAC to ensure true real time data acquisition. Results: The system was able to capture and record the signal from each linac pulse and display the information in real time with no pulse pile up. It was found that the fiber array attenuates 2.65% of the beam which can easily be compensated for in treatment planning. The fibers responded linearly with dose, are independent of clinical beam energies, and are independent of dose rate. Calibration of the system was performed as a function of beam energy, beam size, dose rate, and monitor units to optimize beam fluence error detection. Conclusion: The detector system presented provides true real time in vivo beam monitoring to enhance patient safety and treatment delivery accuracy. Furthermore, the detector can be used for current patient specific QA.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

CO 2 Capture by Cold Membrane Operation with Actual Power Plant Flue Gas

The main objective of the project was to develop a post-combustion CO 2 capture process based on the hybrid cold temperature membrane operation. The CO 2 in the flue gas from coal fired power plant is pre-concentrated to >60% CO 2 in the first stage membrane operation followed by further liquefaction of permeate stream to achieve >99% CO 2 purity. The aim of the project was based on DOE program goal of 90% CO 2 capture with >95% CO 2 purity from Pulverized Coal (PC) fired power plants with $40/tonne of carbon capture cost by 2025. The project moves the technology from TRL 4 to TRL 5. The project involved optimization of Air Liquide commercial 12” PI-1 bundle to improve the bundle productivity by >30% compared to the previous baseline (DE-FE0004278) using computational fluid dynamics (CFD) modeling and bundle testing with synthetic flue gas at 0.1 MWe bench scale skid located at Delaware Research and Technology Center (DRTC). In parallel, the next generation polyimide based novel PI-2 membrane was developed with 10 times CO 2 permeance compared to the commercial PI-1 membrane. The novel PI-2 membrane was scaled from mini-permeator to 1” permeator and 1” bundle for testing. Bundle development was conducted with a Development Spin Unit (DSU) installed at MEDAL. Air Liquide’s cold membrane technology was demonstrated with real coal fired flue gas at the National Carbon Capture Center (NCCC) with a 0.3 MWe field-test unit (FTU). The FTU was designed to incorporate testing of two PI-1 commercial membrane bundles (12” or 6” diameter) in parallel or series. A slip stream was sent to the next generation PI-2 membrane for testing with real flue gas. The system exceeded performance targets with stable PI-1 membrane operation for over 500 hours of single bundle, steady state testing. The 12” PI-1 bundle exceeded the productivity target by achieving ~600 Nm3/hr, where the target was set at ~455 Nm3/hr at 90% capture rate. The cost of 90% CO 2 capture from a 550 MWe net coal power plant was estimated between 40 and $45/tonne. A 6” PI-1 bundle exhibited superior bundle performance compared to the 12” PI-1 bundle. However, the carbon capture cost was not lower with the 6” PI-1 bundle due to the higher bundle installed cost. A 1” PI-1 bundle was tested to compare bundles with different length / diameter ratios. This bundle exhibited the lowest performance due to the different fiber winding pattern and increased bundle non-ideality. Several long-term and parametric tests were conducted with 3,200 hours of total run-time at NCCC. Finally, the new PI-2 membrane fiber was tested at a small scale (1” modules) in real flue gas and exhibited up to 10 times the CO 2 permeance and slightly lower CO 2 /N 2 selectivity as the commercial PI-1 fiber. This corresponded to a projected 4 - 5 times increase in the productivity per bundle and a potential cost reduction of $3/tonne for CO2 capture, as compared with PI-1. An analytical campaign was conducted to trace different impurities such as NOx, mercury, Arsenic, Selenium in gas and liquid samples through the carbon capture system. An Environmental, Health and Safety (EH&S) analysis was completed to estimate emissions from a 550 MWe net power plant with carbon capture using cold membrane. A preliminary design and cost analysis was completed for 550 tpd (~25 MWe) plant to assess the capital investment and carbon capture cost for PI-1 and PI-2 membrane solutions from coal fired flue gas. A comparison was made with an amine based solution with significant cost advantage for the membrane at this scale. Additional preliminary design and cost analysis was completed between coal, natural gas and SMR flue gas for carbon capture at 550 tpd (~25 MWe) plant.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Generation of Highly Oblique Lower Band Chorus Via Nonlinear Three-Wave Resonance

Chorus in the inner magnetosphere has been observed frequently at geomagnetically active times, typically exhibiting a two-band structure with a quasi-parallel lower band and an upper band with a broad range of wave normal angles. But recent observations by Van Allen Probes confirm another type of lower band chorus, which has a large wave normal angle close to the resonance cone angle. It has been proposed that these waves could be generated by a low-energy beam-like electron component or by temperature anisotropy of keV electrons in the presence of a low-energy plateau-like electron component. This paper, however, presents an alternative mechanism for generation of this highly oblique lower band chorus. Through a nonlinear three-wave resonance, a quasi-parallel lower band chorus wave can interact with a mildly oblique upper band chorus wave, producing a highly oblique quasi-electrostatic lower band chorus wave. This theoretical analysis is confirmed by 2-D electromagnetic particle-in-cell simulations. Furthermore, as the newly generated waves propagate away from the equator, their wave normal angle can further increase and they are able to scatter low-energy electrons to form a plateau-like structure in the parallel velocity distribution. As a result, the three-wave resonance mechanism may also explain the generation of quasi-parallel upper band chorus which has also been observed in the magnetosphere.

58 GEOSCIENCES↗
DOE OSTI2017

The divide-expand-consolidate coupled cluster scheme: Divide-expand-consolidate coupled cluster

The Divide-Expand-Consolidate (DEC) scheme is a linear-scaling and massively parallel framework for high accuracy coupled cluster (CC) calculations on large molecular systems. It is designed as a black-box method, which ensures error control in the correlation energy and molecular properties. DEC is combined with a massively parallel implementation to fully utilize modern many core architectures providing a fast time to solution. The implementation ensures performance portability and will straightforwardly benefit from new hardware developments. The DEC scheme has been applied to several levels of CC theory and extended the range of application of those methods.

Chemistry↗
DOE OSTI2019

Fabrication and Characterization of Core–Shell Density-Graded 316L Stainless Steel Porous Structure

In the present work, cylindrical shape 316 L cellular structure with different densities in its core and outer layer (shell) is fabricated by using carbamide as a space holder, via powder metallurgy route and layer-by-layer technique. The arrangement of the created pore is the same as face-centered cubic atomic structure, and different densities are created in two regions by using carbamide particles having two different sizes in the range of 1.7-2 and 2-2.4 mm. The effect of creating a structure with higher porosity (64.5%) in the core and lower porosity (53.8%) in the shell and vice versa and also change in the ratio of the core to the cylinder cross-sectional areas, on the mechanical properties and compaction load bearing of the fabricated foam samples were investigated. In leaching process of the carbamide particles, as an important step of porous structure’s fabrication, it is shown that discontinuous leaching process is more favorable than continuous, by which it would be possible to remove more carbamide particles (around 20%) at the same time. Furthermore, the deformation of the density-graded foam shows the parallel mechanism in the core and shell sections, and the contribution of each part depends on its density and thickness. The energy absorption behavior of the fabricated specimens is evaluated optimally in terms of the energy absorption value associated with the ideal adsorption behavior. The maximum ideal energy absorption efficiency for the samples with more porosity in the shell was approximately equal to 0.91, while for the sample includes the lower amount of porosity in the shell, this value was in the range of 0.85 and 0.89.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A scalable, fully implicit algorithm for the reduced two-field low-β extended MHD model

Here, we demonstrate a scalable fully implicit algorithm for the two-field low-β extended MHD model. This reduced model describes plasma behavior in the presence of strong guide fields, and is of significant practical impact both in nature and in laboratory plasmas. The model displays strong hyperbolic behavior, as manifested by the presence of fast dispersive waves, which make a fully implicit treatment very challenging. In this study, we employ a Jacobian-free Newton–Krylov nonlinear solver, for which we propose a physics-based preconditioner that renders the linearized set of equations suitable for inversion with multigrid methods. As a result, the algorithm is shown to scale both algorithmically (i.e., the iteration count is insensitive to grid refinement and timestep size) and in parallel in a weak-scaling sense, with the wall-clock time scaling weakly with the number of cores for up to 4096 cores. For a 4096 × 4096 mesh, we demonstrate a wall-clock-time speedup of ~6700 with respect to explicit algorithms. The model is validated linearly (against linear theory predictions) and nonlinearly (against fully kinetic simulations), demonstrating excellent agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Energy Conversion by Parallel Electric Fields During Guide Field Reconnection in Scaled Laboratory and Space Experiments

Here, we present direct and scaled comparisons between laboratory and in situ space observations of magnetic reconnection with a guide field, comparing results from the Magnetospheric Multiscale Mission and the Magnetic Reconnection eXperiment (MRX). While Magnetospheric Multiscale Mission observations obtain high–resolution and fully kinetic data, MRX observations fully cover the 2–D reconnection plane near the current sheet, removing uncertainties in situating the measurements compared to the reconnection region. Through scaling transformations, we show a quantitative agreement in magnetic field and current density profiles, which agree within a factor of 2 from each other. The introduction of the guide field causes the energy conversion J·E in the current sheet to be dominated by J || E || in both cases. However, parallel electric fields reported by recent spacecraft crossings are significantly (5–10 times) larger than values obtained on MRX, highlighting an important issue for understanding energy conversion by reconnection.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Floquet control of indirect exchange interaction in periodically driven two-dimensional electron systems

We present a theory for the Ruderman–Kittel–Kasuya–Yosida (RKKY) interaction mediated by a two-dimensional (2D) electron system subjected to periodic driving. This is demonstrated for a 2D metal with two ferromagnetic chains deposited in parallel. Our calculations reveal new non-analytic features in the time-averaged spin susceptibility. For weak light–matter coupling, the RKKY interaction shows oscillations with a period tunable by the light amplitude and frequency. For stronger light–matter coupling, the interaction becomes non-oscillatory and remains purely ferromagnetic. Our findings open a path forward for realizing dynamic control of the indirect exchange interaction in 2D magnetic structures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Evolution of CMS Workload Management Towards Multicore Job Support

The successful exploitation of multicore processor architectures is a key element of the LHC distributed computing system in the coming era of the LHC Run 2. High-pileup complex-collision events represent a challenge for the traditional sequential programming in terms of memory and processing time budget. The CMS data production and processing framework is introducing the parallel execution of the reconstruction and simulation algorithms to overcome these limitations. CMS plans to execute multicore jobs while still supporting singlecore processing for other tasks difficult to parallelize, such as user analysis. The CMS strategy for job management thus aims at integrating single and multicore job scheduling across the Grid. This is accomplished by employing multicore pilots with internal dynamic partitioning of the allocated resources, capable of running payloads of various core counts simultaneously. An extensive test programme has been conducted to enable multicore scheduling with the various local batch systems available at CMS sites, with the focus on the Tier-0 and Tier-1s, responsible during 2015 of the prompt data reconstruction. Scale tests have been run to analyse the performance of this scheduling strategy and ensure an efficient use of the distributed resources. This paper presents the evolution of the CMS job management and resource provisioning systems in order to support this hybrid scheduling model, as well as its deployment and performance tests, which will enable CMS to transition to a multicore production model for the second LHC run.

Perez-Calero Yzquierdo, A.↗
DOE OSTI2019

Axial Casimir force

Quantum fluctuations in vacuum can exert a dissipative force on moving objects, which is known as Casimir friction. Specifically, a rotating particle in the vacuum will eventually slow down due to the dissipative Casimir friction. Here, we confirm a dissipationless force by examining a rotating particle near a bi-isotropic media that generally breaks parity symmetry or/and time-reversal symmetry. The direction of the dissipationless vacuum force is always parallel with the rotating axis of the particle. We therefore call this dissipationless vacuum force the axial Casimir force.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Building Halo Merger Trees from the Q Continuum Simulation

Cosmological N-body simulations rank among the most computationally intensive efforts today. A key challenge is the analysis of structure, substructure, and the merger history for many billions of compact particle clusters, called halos. Effectively representing the merging history of halos is essential for many galaxy formation models used to generate synthetic sky catalogs, an important application of modern cosmological simulations. Generating realistic mock catalogs requires computing the halo formation history from simulations with large volumes and billions of halos over many time steps, taking hundreds of terabytes of analysis data. We present fast parallel algorithms for producing halo merger trees and tracking halo substructure from a single-level, density-based clustering algorithm. Merger trees are created from analyzing the halo-particle membership function in adjacent snapshots, and substructure is identified by tracking the "cores" of merging halos - sets of particles near the halo center. Core tracking is performed after creating merger trees and uses the relationships found during tree construction to associate substructures with hosts. The algorithms are implemented with MPI and evaluated on a Cray XK7 supercomputer using up to 16,384 processes on data from HACC, a modern cosmological simulation framework. We present results for creating merger trees from 101 analysis snapshots taken from the Q Continuum, a large volume, high mass resolution, cosmological simulation evolving half a trillion particles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Optimizing Error-Bounded Lossy Compression for Scientific Data by Dynamic Spline Interpolation

Today's scientific simulations are producing vast volumes of data that cannot be stored and transferred efficiently because of limited storage capacity, parallel I/O bandwidth, and network bandwidth. The situation is getting worse over time because of the ever-increasing gap between relatively slow data transfer speed and fast-growing computation power in modern supercomputers. Error-bounded lossy compression is becoming one of the most critical techniques for resolving the big scientific data issue, in that it can significantly reduce the scientific data volume while guaranteeing that the reconstructed data is valid for users because of its compression-error-bounding feature. In this paper, we present a novel error-bounded lossy compressor based on a state-of-the-art prediction-based compression framework. Our solution exhibits substantially better compression quality than all of the existing error-bounded lossy compressors, with comparable compression speed. Specifically, our contribution is threefold. (1) We provide an in-depth analysis of why the best-existing prediction-based lossy compressor can only minimally improve the compression quality. (2) We propose a dynamic spline interpolation approach with a series of optimization strategies that can significantly improve the data prediction accuracy, substantially improving the compression quality in turn. (3) We perform a thorough evaluation using six real-world scientific simulation datasets across different science domains to evaluate our solution vs. all other related works. Experiments show that the compression ratio of our solution is higher than that of the second-best lossy compressor by 20%similar to 460% with the same error bound in most of the cases.

Zhao, Kai↗
DOE OSTI2017

Cache Locality Optimization for Recursive Programs

We present an approach to optimize the cache locality for recursive programs by dynamically splicing--recursively interleaving--the execution of distinct function invocations. By utilizing data effect annotations, we identify concurrency and data reuse opportunities across function invocations and interleave them to reduce reuse distance. We present algorithms that efficiently track effects in recursive programs, detect interference and dependencies, and interleave execution of function invocations using user-level (non-kernel) lightweight threads. To enable multi-core execution, a program is parallelized using a nested fork/join programming model. Our cache optimization strategy is designed to work in the context of a random work stealing scheduler. We present an implementation using the MIT Cilk framework that demonstrates significant improvements in sequential and parallel performance, competitive with a state-of-the-art compile-time optimizer for loop programs and a domain- specific optimizer for stencil programs.

Lifflander, Jonathan↗
DOE OSTI2016

E4D_RT

Time-lapse ERT imaging for monitoring both natural and engineered subsurface processes has advanced rapidly over the past 15-20 years. However, imaging results generally required a significant amount of manual and computational effort, and therefore were not available while the process was occurring. Although the value of real-time imaging was recognized, several obstacles prevented it's implementation. E4D_RT addresses these obstacles by 1) providing specialized algorithms that negate the need for user intervention, thereby automating the time-lapse data processing steps, 2) linking field data collection systems with parallel supercomputing systems via wireless data transfer link, and 3) addressing the computational burdens by utilizing distributed memory supercomputing resources, thereby enabling rapid data processing and imaging results.

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