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At least 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Field-aligned plasma flow in MHD simulations of magnetotail reconnection and the formation of boundary layers

The outflow from a reconnection region in a realistic magnetotail geometry is studied using a two-dimensional time-dependent, compressible, resistive MHD code. Two cases are emphasized: (1) the evolution of near-earth reconnection, which grows in the form of an internal unstable mode after gradual externally forced changes have initiated an anomalous dissipation process, and (2) the evolution of more distant reconnection under influence of a nonuniform inflow that forces reconnection to occur at a given location in the distant tail. In both cases, it is demonstrated that plasma flow is primarily parallel to the magnetic field in regions away from the localized area of reconnection and outside a narrow central layer.

Birn, J.↗
DOE OSTI2022

Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery

Future scientific discoveries will rely on flexible ecosystems that incorporate modern scientific instruments, high performance computing resources, parallel distributed data storage, and performant networks across multiple, independent facilities. In addition to connecting physical resources, such an ecosystem presents many challenges in logistics and accessibility, especially in orchestrating computations and experiments that span across leadership computing systems and experimental instruments. Past efforts have typically been application-specific or limited to interfaces for computing resources. This paper proposes a general framework for integrating computation resources and instrument operations, addressing challenges in code development/execution, data staging and collection, software stack, control mechanisms, resource authorization and governance, and hardware integration. We also describe a demonstration use case wherein a Bayesian optimization algorithm running on an edge computing resource guides a scanning probe microscope to autonomously and intelligently characterize a material sample. This science edge ecosystem framework will provide a blueprint for federating multi-institutional, disparate resources and orchestrating scientific workflows across them to enable next-generation discoveries.

Somnath, Suhas↗
DOE OSTI2024

Solidification and crystallographic texture modeling of laser powder bed fusion Ti-6Al-4V using finite difference-monte carlo method

Laser powder bed fusion (LPBF) additive manufacturing makes near-net-shaped parts with reduced material cost and time, rising as a promising technology to fabricate Ti-6Al-4V, a widely used titanium alloy in aerospace and medical industries. However, LPBF Ti-6Al-4V parts produced with 67° rotation between layers, a scan strategy commonly used to reduce microstructure and property inhomogeneity, have varying grain morphologies and weak crystallographic textures that change depending on processing parameters. Here, this study predicts LPBF Ti-6Al-4V solidification at three energy levels using a finite difference-Monte Carlo method and validates the simulations with large-area electron backscatter diffraction (EBSD) scans. The developed model accurately shows that a <001> texture forms at low energy and a <111> texture occurs at higher energies parallel to the build direction but with a lower strength than the textures observed from EBSD. A validated and well-established method of combining spatial correlation and general spherical harmonics representation of texture is developed to calculate a difference score between simulations and experiments. The quantitative comparison enables effective fine-tuning of nucleation density (N 0 ) input, which shows a nonlinear relationship with increasing energy level. Future improvements in texture prediction code and a more comprehensive study of N 0 with different energy levels will further advance the optimization of LPBF Ti-6Al-4V components. These developments contribute a novel understanding of crystallographic texture formation in LPBF Ti-6Al-4V, the development of robust model validation and calibration pipeline methodologies, and provide a platform for mechanical property prediction and process parameter optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

Here, we present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Three Dimensional Atmospheric Radiative Transfer-Applications and Methods Comparison

We review applications of 3D radiative transfer in the atmosphere, emphasizing the wide spectrum of scales important to remote sensing and modeling of cloud fields, and the characteristic scales introduced into observed radiances and fluxes by the distribution of photon pathlengths at conservative and absorbing wavelengths. We define the "plane-parallel bias", which is a measure of the importance of 3D cloud structure in large-scale models, and the "independent pixel errors" that quantify the significance of 3D effects in remote sensing, and emphasize their relative magnitude and scale dependence. A variety of approaches in current use in 3D radiative transfer, and issues of speed, accuracy, and flexibility are summarized. We also describe a recently initiated "International Intercomparison of 3-Dimensional Radiation Codes", or I3RC. I3RC is a 3-phase effort that has as its goals to: (1) understand the errors and limits of 3D methods; (2) provide "baseline" cases for future 3D code development; (3) promote sharing of 3D tools; (4) derive guidelines for 3D tool selection; and (5) improve atmospheric science education in 3D radiative transfer. Selected results from Phases 1 and 2 of I3RC are discussed. These are taken from five cloud fields: a 1D field of bar clouds, a 2D radar-derived field, a 3D Landsat-derived field, a stratiform cloud from the model of C. Moeng, and a convective cloud from the model of B. Stevens. Computations have been carried out for three monochromatic wavelengths (one conservative, one absorptive, and one thermal) and two solar zenith angles (0, 60 degrees).

Cahalan, Robert F.↗
NASA NTRS1997

Root-Raised Cosine Filter Implementation That Uses Canonical Signed Digits for High-Speed Digital Filter Applications

NASA Lewis Research Center's Space Communications Division has been investigating high-speed digital filters that can operate at a higher speed than those in current use for a digital modulator and demodulator (modem). Using the Canonical Signed Digits (CSD) number representation for filter coefficients is a very effective way to increase the filter's speed while reducing complexity in the digital filter hardware design. This approach is a good alternative to using an expensive parallel-processing design technique or custom, application-specific integrated circuits. Such integrated circuits may not be suitable for applications that require filter speeds faster than what application-specific integrated circuits digital signal processors can offer for a dedicated channel. When a communication channel is a dedicated, multiplication process--a costly, time-consuming process--it can be greatly simplified by a replacement of the filter coefficients with CSD numbers. A computer code written with the MATLAB software package runs the program and generates CSD-represented filter coefficients that are based on minimizing minimum mean square errors. Also, the Alta Group of Cadence's Signal Processing Workstation is used to simulate and analyze the CSD filter responses. The impulse response of the root-raised cosine filter that is used as a base model is defined. From this filter, a set of coefficients is sampled and stored in a file. For the all coefficients, the optimal CSD number for each coefficient is searched on the basis of the minimum-mean-square-errors criterion. Because the distribution of CSD numbers is not uniform, quantization errors tend to be bigger for coefficients greater than 1/2. To offset errors that occur in a region of coefficients between 1/2 to 1 and to better represent fractions with CSD numbers, an extra nonzero digit is allowed for any coefficients exceeding 1/2. This will greatly improve frequency response as well as intersymbol interference at the receiver. The frequency response of a set of collected CSD-represented filter coefficients was compared with the same filter that was conventionally implemented. Analyses show CSD-implemented filters perform as well as conventional filters. Comparison of eye diagrams and bit-error-rate curves between CSD filters and traditionally implemented filters are almost indistinguishable. However, filter complexity was reduced from almost 3.5 to 1 for CSD filters. Complete computer simulation results are available. In the near future, work will focus on building actual working digital filter hardware in a field programmable gate array (FPGA).

Kim, Heechul↗
NASA NTRS2006

PVM Enhancement for Beowulf Multiple-Processor Nodes

A recent version of the Parallel Virtual Machine (PVM) computer program has been enhanced to enable use of multiple processors in a single node of a Beowulf system (a cluster of personal computers that runs the Linux operating system). A previous version of PVM had been enhanced by addition of a software port, denoted BEOLIN, that enables the incorporation of a Beowulf system into a larger parallel processing system administered by PVM, as though the Beowulf system were a single computer in the larger system. BEOLIN spawns tasks on (that is, automatically assigns tasks to) individual nodes within the cluster. However, BEOLIN does not enable the use of multiple processors in a single node. The present enhancement adds support for a parameter in the PVM command line that enables the user to specify which Internet Protocol host address the code should use in communicating with other Beowulf nodes. This enhancement also provides for the case in which each node in a Beowulf system contains multiple processors. In this case, by making multiple references to a single node, the user can cause the software to spawn multiple tasks on the multiple processors in that node.

Springer, Paul↗
DOE OSTI2022

A Non-perturbative Approach to Computing Seismic Normal Modes in Rotating Planets

In this work, a continuous Galerkin method based approach is presented to compute the seismic normal modes of rotating planets. Special care is taken to separate out the essential spectrum in the presence of a fluid outer core using a polynomial filtering eigensolver. The relevant elastic-gravitational system of equations, including the Coriolis force, is subjected to a mixed finite-element method, while self-gravitation is accounted for with the fast multipole method. Our discretization utilizes fully unstructured tetrahedral meshes for both solid and fluid regions. The relevant eigenvalue problem is solved by a combination of several highly parallel and computationally efficient methods. We validate our three-dimensional results in the non-rotating case using analytical results for constant elastic balls, as well as numerical results for an isotropic Earth model from standard “radial” algorithms. We also validate the computations in the rotating case, but only in the slowly-rotating regime where perturbation theory applies, because no other independent algorithms are available in the general case. The algorithm and code are used to compute the point spectra of eigenfrequencies in several Earth and Mars models studying the effects of heterogeneity on a large range of scales.

58 GEOSCIENCES↗
DOE OSTI2022

Clang UPC Compiler (Clang UPC) v3.9.1-1

Clang Unified Parallel C (Clang UPC) provides a compilation and execution environment for programs written in the UPC (Unified Parallel C) language. The Clang UPC compiler extends the capabilities of the Clang LLVM C compiler to comply with the UPC Language Specification version 1.3. It includes support for UPC collectives and a configurable pointer-to-shared representation. The compiler generates programs that run on a wide variety of systems ranging from workstations to leadership-class supercomputers, in conjunction with the Berkeley UPC runtime and GASNet communication system. This compiler generates assembly code / object code directly for Intel processors and IBM PowerPC.

Hargrove, Paul↗
NASA NTRS2004

A Performance Evaluation of the Cray X1 for Scientific Applications

The last decade has witnessed a rapid proliferation of superscalar cache-based microprocessors to build high-end capability and cost effectiveness. However, the recent development of massively parallel vector systems is having a significant effect on the supercomputing landscape. In this paper, we compare the performance of the recently released Cray X1 vector system with that of the cacheless NEC SX-6 vector machine, and the superscalar cache-based IBM Power3 and Power4 architectures for scientific applications. Overall results demonstrate that the X1 is quite promising, but performance improvements are expected as the hardware, systems software, and numerical libraries mature. Code reengineering to effectively utilize the complex architecture may also lead to significant efficiency enhancements.

Oliker, Leonid↗
NASA NTRS2019

The Omics of Stem Cell Mediated Regeneration: A Pilot Single Cell RNA-Seq Study of Mechanotransduction

Mechanical forces are potent modulators of stem cell based tissue regenerative mechanisms, inducing cell fate decisions and tissue specific commitment. A unique platform for investigating mechanotransduction is spaceflight, where microgravity and altered fluid mechanics provide a loading-null experimental condition. Seminal investigations of regenerative capacity in a wholly regenerative species, the newt model, and in a variety of totipotent and adult stem cell populations have demonstrated the detrimental effects of unloading on maintenance of stem cell based regeneration. Of particular interest is the observation that unloading interferes with the transition of stem cell pools from proliferative state to differentiation commitment. In this work we sought to test the hypothesis that gravity mechanotransduction regulates stem cell tissue regenerative processes by modulating stem cell proliferation and differentiation fates at specific cell cycle stages. To do this, clonally-derived ESCs were plated on a collagen matrix and expanded for 36 hours before re-plating on a non-adherent culture dish in the absence of leukemia inhibitory factor (LIF) to form spheroid aggregate EBs. After formation, the EBs were transferred to a collagen matrix coated culture dishes and given 4 days to allow implantation and outgrowth. In parallel, totipotent ESCs were plated 24 hours before mechanical stimulation on collagen matrix culture dishes in the presence of LIF to maintain totipotency and serve as un-differentiation committed controls. The EBs and ESCs were then subjected to either a 60 minute pulse of gravity (static loading) or 60 minutes of cyclic stretch (dynamic loading) mechanotransduction. Six hours post-stimulation, we used a 10X Genomics Single Cell controller to generate bar-coded single cell Illumina libraries and sequenced expressomes for 5,000 static loaded cells, representative of a change in gravity mechanotransduction, 5,000 dynamic loaded cells, representative of tissue loading associate with physiologic function, and 5,000 unstimulated 1g control cells. The comparison of these 3 libraries by cluster assignment based on like gene expression patterns show substantial alteration in cluster geometry due to mechanical loading. Specifically the mechanically loaded EB outgrowth cells to retain potency markers (PAX6, SOX2, CD34) and suppress early commitment markers (Dhh, VCAN, Igf1). Whereas the EBs cultured under the non-stimulated conditions display clear departure from the ESC expressome with lineage commitment markers upregulated and several tissue specific markers being expressed (BMP "early musculoskeletal development, Mesp1" early cardiovascular cell lineage). These markers are not seen in the mechano-stimulated cultures or the totipotent ESC cultures. Comparison of like clusters between our experimental conditions revealed an array of regenerative and stem cell genes are significantly mechano-regulated. Of particular importance CDKN1a/p21, a gene shown by previous investigation of our research team to be significantly upregulated in unloading, was suppressed in the static and dynamic loaded EBS. In addition to CDKN1a/p21 many genes related to cell cycle and transitory differentiation markers had elevated expression in the mechano-stimulated EBs, but surprisingly these trends were not observed in the ESC cultures. This study is the first of its kind investigating for mechano-signaling and mechano-regulated pathways, and has alre

Single cell RNA-sequecing↗
NASA NTRS1991

Compiling global name-space parallel loops for distributed execution

Distributed memory machines do not provide hardware support for a global address space. Thus programmers are forced to partition the data across the memories of the architecture and use explicit message passing to communicate data between processors. The compiler support required to allow programmers to express their algorithms using a global name-space is examined. A general method is presented for analysis of a high level source program and its translation into a set of independently executing tasks communicating via messages. If the compiler has enough information, this translation can be carried out at compile time. Otherwise, run-time code is generated to implement the required data movement. The analysis required in both situations is described and the performance of the generated code on the Intel iPSC/2 is presented.

Koelbel, Charles↗
DOE OSTI2023

Contributions to MoDELib SOFTWARE

The purpose of the current request is to enable LANL employees to contribute computer source code to the existing public repository of the MoDELib software package. This software implements discrete dislocation dynamics (DDD) and finite element (FEM) methods and is currently a vital component of an ongoing DR project at LANL, in collaboration with its original author and maintainer Giacomo Po. Contributions from LANL employees would aim to enhance the reliability, accuracy, and performance of MoDELib simulations using LANL's high performance computing platforms through bug fixes, algorithmic refinements, and parallelization.

Julian, Nicholas↗
NASA NTRS2003

A Performance Evaluation of the Cray X1 for Scientific Applications

The last decade has witnessed a rapid proliferation of superscalar cache-based microprocessors to build high-end capability and capacity computers because of their generality, scalability, and cost effectiveness. However, the recent development of massively parallel vector systems is having a significant effect on the supercomputing landscape. In this paper, we compare the performance of the recently-released Cray X1 vector system with that of the cacheless NEC SX-6 vector machine, and the superscalar cache-based IBM Power3 and Power4 architectures for scientific applications. Overall results demonstrate that the X1 is quite promising, but performance improvements are expected as the hardware, systems software, and numerical libraries mature. Code reengineering to effectively utilize the complex architecture may also lead to significant efficiency enhancements.

Oliker, Leonid↗
DOE OSTI2021

Multi-Energy Differential Evolution Reconstruction (MEnDER 1D) for Proton Deflectometry

This code is designed to reconstruct magnetic field deflections, and thus the path-integrated magnetic field, from sets of proton images at two distinct proton probe energies. A differential evolution (DE) algorithm is used to iteratively update a population of solution candidates of the magnetic deflections of the protons for reconstructing the input images, selecting improved candidates as they are discovered. This algorithm was written using MATLAB (R2019a) and makes use of the Image Processing and Parallel Processing Toolboxes.

Levesque, Joseph↗
DOE OSTI2024

2011.5 Revision of the Evaluated Nuclear Data Library: ENDL2011.5 (legacy and GNDS), and ENDL2011.5-direct

LLNL’s Nuclear Data and Theory Group has created the 2011.5 revised release of the Evaluated Nuclear Data Library (ENDL2011.5). ENDL2011.5 is designed to support LLNL’s current and future nuclear data needs and will be employed in nuclear reactor, nuclear security and stockpile stewardship simulations with ASC codes. This database is currently the most complete nuclear database for Monte Carlo and deterministic transport of neutrons and charged particles. This library was assembled with strong support from the ASC PEM and Attribution programs, leveraged with support from Campaign 4 and the DOE/Office of Science’s US Nuclear Data Program. This document lists the revisions made in ENDL2011.5 compared with the data existing in the original ENDL2011.2 and ENDL2011.3 releases. These changes are made in parallel with some similar revisions for ENDL2009.5. We also describe ENDL2011.5-direct that directly uses ENDF sources wherever possible.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1990

Parallel asynchronous hardware implementation of image processing algorithms

Research is being carried out on hardware for a new approach to focal plane processing. The hardware involves silicon injection mode devices. These devices provide a natural basis for parallel asynchronous focal plane image preprocessing. The simplicity and novel properties of the devices would permit an independent analog processing channel to be dedicated to every pixel. A laminar architecture built from arrays of the devices would form a two-dimensional (2-D) array processor with a 2-D array of inputs located directly behind a focal plane detector array. A 2-D image data stream would propagate in neuron-like asynchronous pulse-coded form through the laminar processor. No multiplexing, digitization, or serial processing would occur in the preprocessing state. High performance is expected, based on pulse coding of input currents down to one picoampere with noise referred to input of about 10 femtoamperes. Linear pulse coding has been observed for input currents ranging up to seven orders of magnitude. Low power requirements suggest utility in space and in conjunction with very large arrays. Very low dark current and multispectral capability are possible because of hardware compatibility with the cryogenic environment of high performance detector arrays. The aforementioned hardware development effort is aimed at systems which would integrate image acquisition and image processing.

Coon, Darryl D.↗
NASA NTRS1992

Computer programs to characterize alloys and predict cyclic life using the total strain version of strainrange partitioning: Tutorial and users manual, version 1.0

This manual presents computer programs for characterizing and predicting fatigue and creep-fatigue resistance of metallic materials in the high-temperature, long-life regime for isothermal and nonisothermal fatigue. The programs use the total strain version of Strainrange Partitioning (TS-SRP). An extensive database has also been developed in a parallel effort. This database is probably the largest source of high-temperature, creep-fatigue test data available in the public domain and can be used with other life prediction methods as well. This users manual, software, and database are all in the public domain and are available through COSMIC (382 East Broad Street, Athens, GA 30602; (404) 542-3265, FAX (404) 542-4807). Two disks accompany this manual. The first disk contains the source code, executable files, and sample output from these programs. The second disk contains the creep-fatigue data in a format compatible with these programs.

Saltsman, James F.↗