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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A Framework to Analyze the Performance of Load Balancing Schemes for Ensembles of Stochastic Simulations

Ensembles of simulations are employed to estimate the statistics of possible future states of a system, and are widely used in important applications such as climate change and biological modeling. Ensembles of runs can naturally be executed in parallel. However, when the CPU times of individual simulations vary considerably, a simple strategy of assigning an equal number of tasks per processor can lead to serious work imbalances and low parallel efficiency. This paper presents a new probabilistic framework to analyze the performance of dynamic load balancing algorithms for ensembles of simulations where many tasks are mapped onto each processor, and where the individual compute times vary considerably among tasks. Four load balancing strategies are discussed: most-dividing, all-redistribution, random-polling, and neighbor-redistribution. Simulation results with a stochastic budding yeast cell cycle model are consistent with the theoretical analysis. It is especially significant that there is a provable global decrease in load imbalance for the local rebalancing algorithms due to scalability concerns for the global rebalancing algorithms. The overall simulation time is reduced by up to 25 %, and the total processor idle time by 85 %.

ALGORITHMS↗
DOE OSTI2022

Novel self-assembled two-dimensional layered oxide structure incorporated with Au nanoinclusions towards multifunctionalities

Two-dimensional (2D) layered oxides have recently attracted wide attention owing to the strong coupling among charges, spins, lattice, and strain, which allows great flexibility and opportunities in structure designs as well as multifunctionality exploration. In parallel, plasmonic hybrid nanostructures exhibit exotic localized surface plasmon resonance (LSPR) providing a broad range of applications in nanophotonic devices and sensors. A hybrid material platform combining the unique multifunctional 2D layered oxides and plasmonic nanostructures brings optical tuning into the new level. Here, a novel self-assembled Bi 2 MoO 6 (BMO) 2D layered oxide incorporated with plasmonic Au nanoinclusions has been demonstrated via one-step pulsed laser deposition (PLD) technique. Comprehensive microstructural characterizations, including scanning transmission electron microscopy (STEM), differential phase contrast imaging (DPC), and STEM tomography, have demonstrated the high epitaxial quality and particle-in-matrix morphology of the BMO-Au nanocomposite film. DPC-STEM imaging clarifies the magnetic domain structures of BMO matrix. Three different BMO structures including layered supercell (LSC) and superlattices have been revealed which is attributed to the variable strain states throughout the BMO-Au film. Owing to the combination of plasmonic Au and layered structure of BMO, the nanocomposite film exhibits a typical LSPR in visible wavelength region and strong anisotropy in terms of its optical and ferromagnetic properties. This study opens a new avenue for developing novel 2D layered complex oxides incorporated with plasmonic metal or semiconductor phases showing great potential for applications in multifunctional nanoelectronics devices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Logical design of anti-prion agents using NAGARA

To accelerate the logical drug design procedure, we created the program “NAGARA,” a plugin for PyMOL, and applied it to the discovery of small compounds called medical chaperones (MCs) that stabilize the cellular form of a prion protein (PrP{sup C}). In NAGARA, we constructed a single platform to unify the docking simulation (DS), free energy calculation by molecular dynamics (MD) simulation, and interfragment interaction energy (IFIE) calculation by quantum chemistry (QC) calculation. NAGARA also enables large-scale parallel computing via a convenient graphical user interface. Here, we demonstrated its performance and its broad applicability from drug discovery to lead optimization with full compatibility with various experimental methods including Western blotting (WB) analysis, surface plasmon resonance (SPR), and nuclear magnetic resonance (NMR) measurements. Combining DS and WB, we discovered anti-prion activities for two compounds and tegobuvir (TGV), a non-nucleoside non-structural protein NS5B polymerase inhibitor showing activity against hepatitis C virus genotype 1. Binding profiles predicted by MD and QC are consistent with those obtained by SPR and NMR. Free energy analyses showed that these compounds stabilize the PrP{sup C} conformation by decreasing the conformational fluctuation of the PrP{sup C}. Because TGV has been already approved as a medicine, its extension to prion diseases is straightforward. Finally, we evaluated the affinities of the fragmented regions of TGV using QC and found a clue for its further optimization. By repeating WB, MD, and QC recursively, we were able to obtain the optimum lead structure. - Highlights: • NAGARA integrates docking simulation, molecular dynamics, and quantum chemistry. • We found many compounds, e.g., tegobuvir (TGV), that exhibit anti-prion activities. • We obtained insights into the action mechanism of TGV as a medical chaperone. • Using QC, we obtained useful information for optimization of the lead compound, TGV. • NAGARA is a convenient platform for drug discovery and lead optimization.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

An extension to V ORO ++ for multithreaded computation of Voronoi cells

V ORO ++ is a software library written in C++ for computing the Voronoi tessellation, a technique in computational geometry that is widely used for analyzing systems of particles. V ORO ++ was released in 2009 and is based on computing the Voronoi cell for each particle individually. Here, we take advantage of modern computer hardware, and extend the original serial version to allow for multithreaded computation of Voronoi cells via the OpenMP application programming interface. We test the performance of the code, and demonstrate that it can achieve parallel efficiencies greater than 95% in many cases. Further, the multithreaded extension follows standard OpenMP programming paradigms, allowing it to be incorporated into other programs. We provide an example of this using the VoroTop software library, performing a multithreaded Voronoi cell topology analysis of up to 102.4 million particles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Interactions of magnetized plasma flows in pulsed-power driven experiments

A supersonic flow of magnetized plasma is produced by the application of a 1 MA-peak, 500 ns current pulse to a cylindrical arrangement of parallel wires, known as an inverse wire array. The plasma flow is produced by the J x B acceleration of the ablated wire material, and a magnetic field of several Tesla is embedded at source by the driving current. This setup has been used for a variety of experiments investigating the interactions of magnetized plasma flows. In experiments designed to investigate magnetic reconnection, the collision of counter-streaming flows, carrying oppositely directed magnetic fields, leads to the formation of a reconnection layer in which we observe ions reaching temperatures much greater than predicted by classical heating mechanisms. The breakup of this layer under the plasmoid instability is dependent on the properties of the inflowing plasma, which can be controlled by the choice of the wire array material. In other experiments, magnetized shocks were formed by placing obstacles in the path of the magnetized plasma flow. The pile-up of magnetic flux in front of a conducting obstacle produces a magnetic precursor acting on upstream electrons at the distance of the ion inertial length. This precursor subsequently develops into a steep density transition via ion-electron fluid decoupling. Obstacles which possess a strong private magnetic field affect the upstream flow over a much greater distance, providing an extended bow shock structure. Finally, in the region surrounding the obstacle the magnetic pressure holds off the flow, forming a void of plasma material, analogous to the magnetopause around planetary bodies with self-generated magnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Design and Preliminary Experimental Results on a Uniform-Field Test Fixture for Power Flow Experiments

Electrodes that produce a uniform electric field across their surfaces are desired for a variety of high-voltage systems including spark-gap switches and transversely excited atmospheric lasers. Here, the implementation of uniform-field electrodes to a parallel-plate load is described for the study of vacuum power flow under pulsed-power applications. We begin with an overview of general uniform-field geometries, and provide an open-source program that generates these geometries as described by Ernst. Following that, a modification to an existing power-flow experimental platform, that adopts a uniform-field geometry, is introduced and its utility is described. Lastly, preliminary experimental results are presented and future steps are outlined.

Capacitors↗
DOE OSTI2015

SU-E-T-499: Initial Developments of An OpenCL-Based Cross-Platform Monte Carlo Dose Engine for Carbon Ion Therapy

Purpose Dose calculation is of critical importance for carbon ion therapy. Monte Carlo (MC) simulation is considered to be the most accurate method for calculation of absorbed dose and of all the more fundamental physical quantities related to biological effects. The long computation time, however, limits its routine clinical applications. We have recently started developing a fast MC package, gCMC for carbon therapy on a parallel processing platform, e.g. GPU, aiming at achieving sufficient efficiency to enable MC in clinically important tasks. This abstract reports our progress. Methods gCMC was developed in OpenCL environment. Our initial developments focused on water material. gCMC supported carbon ion transport in the energy range of 1–450 MeV/u. A Class II condensed history algorithm was implemented for charged particle transport simulations with stopping power computed via Bethe-Bloch equation. Energy straggling and multiple scattering were modeled. Total cross section of nuclear interaction was extracted from Geant4. At present, nuclear interaction events were sampled but transports of secondary particles were not included. Results We tested cases with a homogeneous water phantom and a pencil carbon ion beam with energy of 200–400 MeV/u. When only electro-magnetic channel was included, dose/fluence difference between gCMC and Geant4 results averaged within 10% isodose line was <0.5% of the maximum dose/fluence. After enabling nuclear interactions without transporting secondary particles, dose and fluence agreed with the corresponding results computed by Geant4 with <1% difference. Due to the support for multiple platforms of OpenCL, gCMC was executable on NVidia and AMD GPUs, and Intel CPUs. It took ∼50 sec to transport 107 200MeV/u source carbon ions on an NVidia Titan GPU card. Conclusion Preliminary studies have demonstrated the accuracy and efficiency of gCMC. With further developments in near future, gCMC will potentially achieve clinically acceptable fast and accurate MC simulations for carbon ion therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Enabling the High Level Synthesis of Data Analytics Accelerators

Conventional High Level Synthesis (HLS) tools mainly tar- get compute intensive kernels typical of digital signal pro- cessing applications. We are developing techniques and ar- chitectural templates to enable HLS of data analytics appli- cations. These applications are memory intensive, present fine-grained, unpredictable data accesses, and irregular, dy- namic task parallelism. We discuss an architectural tem- plate based around a distributed controller to efficiently ex- ploit thread level parallelism. We present a memory in- terface that supports parallel memory subsystems and en- ables implementing atomic memory operations. We intro- duce a dynamic task scheduling approach to efficiently ex- ecute heavily unbalanced workload. The templates are val- idated by synthesizing queries from the Lehigh University Benchmark (LUBM), a well know SPARQL benchmark.

Data Analytics↗
DOE OSTI2026

PRISMA: PARALLEL REFINEMENT AND INTEGRATION SYSTEM FOR MULTI-AZIMUTHAL ANALYSIS

The Parallel Refinement and Integration System for Multi-azimuthal Analysis (PRISMA, version 1.1.0) is a Python application for processing X-ray diffraction (XRD) image data. PRISMA wraps GSAS-II to perform azimuthally-binned peak refinement, computes per-frame strain and d-spacing from those fits, and provides three PyQt5 graphical interfaces: (1) a Recipe Builder for selecting GSAS-II control (.imctrl) files, optional mask (.immask) files or threshold-ased masking, reference and experiment image sets, peaks, zimuthal range and bin size, and an optional ceria-based auto-calibration; (2) a Batch Processor that uses Dask on local workstations and pure MPI (mpi4py.futures.MPICommExecutor) on HPC to distribute GSAS-II refinement across cores or compute nodes and write results to a 4-dimensional (peaks x frames x azimuths x measurements) Zarr dataset; and (3) a Data Analyzer that renders heatmaps of fit parameters, strain, frame-to-frame deltas, and percent-change-vs-reference, and exports user-defined subsections to CSV or Excel. The peak-refinement algorithm is deterministic. Benchmark on ALCF Crux: a 20,000-image set, single-peak fit in frame mode with 44 azimuthal bins on 128 nodes x 128 workers, 48 seconds total wall time.

Lorenzo Martin, Maria De La Cinta [Argonne Nationa↗
DOE OSTI2016

Parallel File System I/O Performance Testing On LANL Clusters

These are slides from a presentation on parallel file system I/O performance testing on LANL clusters. I/O is a known bottleneck for HPC applications. Performance optimization of I/O is often required. This summer project entailed integrating IOR under Pavilion and automating the results analysis. The slides cover the following topics: scope of the work, tools utilized, IOR-Pavilion test workflow, build script, IOR parameters, how parameters are passed to IOR, *run_ior: functionality, Python IOR-Output Parser, Splunk data format, Splunk dashboard and features, and future work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Experience of Migrating a Parallel Graph Coloring Program from CUDA to SYCL

We describe the experience of converting a CUDA implementation of a parallel graph coloring algorithm to SYCL. The goals are for our work to be useful to application and compiler developers by providing a detailed description of migration paths between CUDA and SYCL. We will describe how CUDA functions are mapped to SYCL functions. Evaluating the CUDA and SYCL implementations of the algorithm shows that the performance of SYCL and CUDA kernels are comparable over the test graph set on NVIDIA P100 and V100 GPUs. The SYCL program also allows for performance evaluation with the OpenCL and Level Zero interfaces and power profiling on an Intel GPU computing platform.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Adaptable Technology Integration for Enhanced Worker Safety and Efficiency within the SPD Gloveboxes [Slides]

Surplus Plutonium Disposition (SPD) Overview: (1) Application Background – Location: Savannah River Site, Aiken, South Carolina – High backlog of plutonium material to process – Parallel lines of gloveboxes – Highly manual operations requiring full PPE and reader/worker steps; (2) Development Scope – Development of automated processes and opportunities to provide robust engineering design alternatives for baseline design that would meet process improvement goals.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2019

Interactions of magnetized plasma flows in pulsed-power driven experiments

A supersonic flow of magnetized plasma is produced by the application of a 1 MA-peak, 500 ns current pulse to a cylindrical arrangement of parallel wires, known as an inverse wire array. The plasma flow is produced by the J x B acceleration of the ablated wire material, and a magnetic field of several Tesla is embedded at source by the driving current. This setup has been used for a variety of experiments investigating the interactions of magnetized plasma flows. In experiments designed to investigate magnetic reconnection, the collision of counter-streaming flows, carrying oppositely directed magnetic fields, leads to the formation of a reconnection layer in which we observe ions reaching temperatures much greater than predicted by classical heating mechanisms. The breakup of this layer under the plasmoid instability is dependent on the properties of the inflowing plasma, which can be controlled by the choice of the wire array material. In other experiments, magnetized shocks were formed by placing obstacles in the path of the magnetized plasma flow. The pile-up of magnetic flux in front of a conducting obstacle produces a magnetic precursor acting on upstream electrons at the distance of the ion inertial length. This precursor subsequently develops into a steep density transition via ion-electron fluid decoupling. Obstacles which possess a strong private magnetic field affect the upstream flow over a much greater distance, providing an extended bow shock structure. In the region surrounding the obstacle the magnetic pressure holds off the flow, forming a void of plasma material, analogous to the magnetopause around planetary bodies with self-generated magnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1972

Application of an onboard processor to the OAO C spacecraft

The design of a stored program computer for spacecraft use and its application on the fourth Orbiting Astronomical Observatory (OAO) is reported. The computer is a medium scale, parallel machine with a memory capacity of 16384 words of 18 bits each. It possesses a comprehensive instruction repertoire and operates on 45 W of power (including the dc-to-dc converter). The machine operates at a 500-kHz rate and executes an add instruction in 10 microseconds. Its primary functions on OAO C will be auxiliary command storage, spacecraft monitoring and malfunction reporting, data compression and status summary, and possible performance of emergency corrective action for certain anomalous situations.

Stewart, W. N.↗
NASA NTRS1990

Serial multiplier arrays for parallel computation

Arrays of systolic serial-parallel multiplier elements are proposed as an alternative to conventional SIMD mesh serial adder arrays for applications that are multiplication intensive and require few stored operands. The design and operation of a number of multiplier and array configurations featuring locality of connection, modularity, and regularity of structure are discussed. A design methodology combining top-down and bottom-up techniques is described to facilitate development of custom high-performance CMOS multiplier element arrays as well as rapid synthesis of simulation models and semicustom prototype CMOS components. Finally, a differential version of NORA dynamic circuits requiring a single-phase uncomplemented clock signal introduced for this application.

Winters, Kel↗
NASA NTRS1991

Parallel optimization algorithms and their implementation in VLSI design

Two new parallel optimization algorithms based on the simplex method are described. They may be executed by a SIMD parallel processor architecture and be implemented in VLSI design. Several VLSI design implementations are introduced. An application example is reported to demonstrate that the algorithms are effective.

Lee, G.↗
NASA NTRS1993

Parallel-vector out-of-core equation solver for computational mechanics

A parallel/vector out-of-core equation solver is developed for shared-memory computers, such as the Cray Y-MP machine. The input/ output (I/O) time is reduced by using the a synchronous BUFFER IN and BUFFER OUT, which can be executed simultaneously with the CPU instructions. The parallel and vector capability provided by the supercomputers is also exploited to enhance the performance. Numerical applications in large-scale structural analysis are given to demonstrate the efficiency of the present out-of-core solver.

Qin, J.↗