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NASA NTRS2003

Performance Analysis of a Hybrid Overset Multi-Block Application on Multiple Architectures

This paper presents a detailed performance analysis of a multi-block overset grid compu- tational fluid dynamics app!ication on multiple state-of-the-art computer architectures. The application is implemented using a hybrid MPI+OpenMP programming paradigm that exploits both coarse and fine-grain parallelism; the former via MPI message passing and the latter via OpenMP directives. The hybrid model also extends the applicability of multi-block programs to large clusters of SNIP nodes by overcoming the restriction that the number of processors be less than the number of grid blocks. A key kernel of the application, namely the LU-SGS linear solver, had to be modified to enhance the performance of the hybrid approach on the target machines. Investigations were conducted on cacheless Cray SX6 vector processors, cache-based IBM Power3 and Power4 architectures, and single system image SGI Origin3000 platforms. Overall results for complex vortex dynamics simulations demonstrate that the SX6 achieves the highest performance and outperforms the RISC-based architectures; however, the best scaling performance was achieved on the Power3.

Djomehri, M. Jahed↗

DOE OSTI2012

THE ACS FORNAX CLUSTER SURVEY. VI. THE NUCLEI OF EARLY-TYPE GALAXIES IN THE FORNAX CLUSTER

The Advanced Camera for Surveys (ACS) Fornax Cluster Survey is a Hubble Space Telescope program to image 43 early-type galaxies in the Fornax cluster, using the F475W and F850LP bandpasses of the ACS. We employ both one-dimensional and two-dimensional techniques to characterize the properties of the stellar nuclei in these galaxies, defined as the central 'luminosity excesses', relative to a Sersic model fitted to the underlying host. We find 72% {+-} 13% of our sample (31 galaxies) to be nucleated, with only three of the nuclei offset by more than 0.''5 from their galaxy photocenter, and with the majority of nuclei having colors bluer than their hosts. The nuclei are observed to be larger, and brighter, than typical Fornax globular clusters and to follow different structural scaling relations. A comparison of our results to those from the ACS Virgo Cluster Survey reveals striking similarities in the properties of the nuclei belonging to these different environments. We briefly review a variety of proposed formation models and conclude that, for the low-mass galaxies in our sample, the most important mechanism for nucleus growth is probably infall of star clusters through dynamical friction, while for higher mass galaxies, gas accretion triggered by mergers, accretions, and tidal torques is likely to dominate, with the relative importance of these two processes varying smoothly as a function of galaxy mass. Some intermediate-mass galaxies in our sample show a complexity in their inner structure that may be the signature of the 'hybrid nuclei' that arose through parallel formation channels.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

A Versatile Simulated Data Transport Layer for in Situ Workflows Performance Evaluation

In situ processing does not only allow scientific applications to face the explosion in data volume and velocity but also to address the time constraints of many simulation-analysis workflows by providing scientists with early insights about their applications at runtime. Multiple frameworks implement the concept of a data transport layer (DTL) to enable such in situ workflows. These tools are very versatile, directly or indirectly access the data generated on the same node, another node of the same compute cluster, or a completely distinct node, and allow data publishers and subscribers to run on the same computing resources or not. This versatility puts on researchers the onus of taking key decisions related to resource allocation and how to transport data to ensure the most efficient execution of their in situ workflows. However, domain scientists and workflow practitioners lack the appropriate tools to assess the respective performance of particular design and deployment options. In this paper we introduce a versatile simulated DTL designed to provide researchers with insights on the respective performance of different execution scenarios of in situ workflows. This open-source, standalone library builds on the SimGrid toolkit and can be linked to any SimGrid-based simulator. It facilitates the evaluation of the performance behavior, at scale, of different data transport configurations and the study of the effects of resource allocation strategies. We demonstrate the scalability, versatility, and accuracy of this simulated DTL by reproducing the execution of two synthetic benchmarks and of a real-world in situ workflow composed of an MPI application and a parallel data analysis. Results of simulations run on a single core show that the proposed library can simulate the interactions of tens of thousands of simulated processes deployed on two interconnected commodity clusters in a few seconds, and the execution by a thousand simulated processes of an in situ workflow in less than three minutes.

Suter, Fred [ORNL] (ORCID:0000000319021955)↗

NASA NTRS2006

Parallel, Gradient-Based Anisotropic Mesh Adaptation for Re-entry Vehicle Configurations

Two gradient-based adaptation methodologies have been implemented into the Fun3d refine GridEx infrastructure. A spring-analogy adaptation which provides for nodal movement to cluster mesh nodes in the vicinity of strong shocks has been extended for general use within Fun3d, and is demonstrated for a 70 sphere cone at Mach 2. A more general feature-based adaptation metric has been developed for use with the adaptation mechanics available in Fun3d, and is applicable to any unstructured, tetrahedral, flow solver. The basic functionality of general adaptation is explored through a case of flow over the forebody of a 70 sphere cone at Mach 6. A practical application of Mach 10 flow over an Apollo capsule, computed with the Felisa flow solver, is given to compare the adaptive mesh refinement with uniform mesh refinement. The examples of the paper demonstrate that the gradient-based adaptation capability as implemented can give an improvement in solution quality.

Bibb, Karen L.↗

DOE OSTI2020

GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems

The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemistry and in condensed matter physics. Large eigenproblems can easily exceed the capacity of a single compute node, thus must be solved on distributed-memory parallel computers. We here present GPU-oriented optimizations of the ELPA two-stage tridiagonalization eigensolver (ELPA2). On top of cuBLAS-based GPU offloading, we add a CUDA kernel to speed up the back-transformation of eigenvectors, which can be the computationally most expensive part of the two-stage tridiagonalization algorithm. Furthermore, we benchmark the performance of this GPU-accelerated eigensolver on two hybrid CPU–GPU architectures, namely a compute cluster based on Intel Xeon Gold CPUs and NVIDIA Volta GPUs, and the Summit supercomputer based on IBM POWER9 CPUs and NVIDIA Volta GPUs. Consistent with previous benchmarks on CPU-only architectures, the GPU-accelerated two-stage solver exhibits a parallel performance superior to the one-stage counterpart. Finally, we demonstrate the performance of the GPU-accelerated eigensolver developed in this work for routine semi-local KS-DFT calculations comprising thousands of atoms.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1999

Computing with Beowulf

Parallel computers built out of mass-market parts are cost-effectively performing data processing and simulation tasks. The Supercomputing (now known as "SC") series of conferences celebrated its 10th anniversary last November. While vendors have come and gone, the dominant paradigm for tackling big problems still is a shared-resource, commercial supercomputer. Growing numbers of users needing a cheaper or dedicated-access alternative are building their own supercomputers out of mass-market parts. Such machines are generally called Beowulf-class systems after the 11th century epic. This modern-day Beowulf story began in 1994 at NASA's Goddard Space Flight Center. A laboratory for the Earth and space sciences, computing managers there threw down a gauntlet to develop a $50,000 gigaFLOPS workstation for processing satellite data sets. Soon, Thomas Sterling and Don Becker were working on the Beowulf concept at the University Space Research Association (USRA)-run Center of Excellence in Space Data and Information Sciences (CESDIS). Beowulf clusters mix three primary ingredients: commodity personal computers or workstations, low-cost Ethernet networks, and the open-source Linux operating system. One of the larger Beowulfs is Goddard's Highly-parallel Integrated Virtual Environment, or HIVE for short.

Cohen, Jarrett↗

DOE OSTI2020

A New Configuration of Paralleled Modular ANPC Multilevel Converter Controlled by an Improved Modulation Method for 1 MHz, 1 MW EV Charger

In this work, a new configuration of the modular multilevel converter (MLC) based on the parallel connection of three-level active-neutral-point-clamped (3L-ANPC) cells as well as its improved modulation method is proposed for 1 MHz, 1 MW electric vehicle (EV) megacharger. In the proposed paralleled modular ANPC-MLC, only six high-frequency silicon carbide (SiC) power switches operating at 333 kHz are required to generate 1 MHz switching frequency spectrum. Moreover, the operating voltage of all power devices is halved, the magnitude of the first switching frequency harmonic cluster is decreased by the factor of five, and the load current is equally distributed between the 3L-ANPC legs by employing the proposed improved modulation method. Hence, the modularity, efficiency, and power density of the proposed converter are notably increased, whereas the value of passive components and the overall switching loss are remarkably decreased. In addition, an optimized design of the one 3L-ANPC cell of the proposed paralleled modular ANPC-MLC for 1 MHz, 1MW EV megacharger using Ansys SIwave, Icepak, and Q3D finite element method platforms is presented and analyzed in detail. The provided experimental results of the down-scaled setup verify the feasibility and viability of the proposed configuration as well as its improved switching pattern.

42 ENGINEERING↗

DOE OSTI2024

Impact of Iron Species Dispersion on Fe/ZSM–5 Catalyst Performance for Methane Dehydroaromatization (MDA)

Methane dehydroaromatization (MDA) is one of the most promising technologies for directly transforming methane into aromatics. Unlike the extensively investigated Mo/ZSM-5 catalysts, the structure and, consequently, the catalytic activity of Fe/ZSM-5 are markedly influenced by the method of preparation, as shown here. In this study, we prepared 2 % and 4 % Fe/ZSM-5 catalysts via wet impregnation (WI) and incipient wetness impregnation (IWI). Characterizations (XRD, STEM, UV-Vis, NH 3 -TPD and H 2 -TPR) reveal that 2 %Fe-WI mainly possesses isolated or low-polymerized Fe species within zeolite channels, leading to a rapid activation and a higher benzene yield due to the faster reduction to iron suboxides under MDA conditions. In contrast, 2 %Fe-IWI contains bulk iron oxide aggregates, resulting in a slower activation as these aggregates transform into iron carbide through successive reduction and carbonization. Here, a deactivation kinetic study applied to the 2 % catalysts further demonstrates the quantitative relation between Fe site isolation and catalytic activity. Although both 4 % catalysts inevitably form sizable iron oxide clusters and particles due to the high Fe/Al ratio, similar trends are noted, with the WI catalysts exhibiting a shorter induction/activation period and a higher yield of benzene, paralleling observations made with 2 % catalysts.

03 NATURAL GAS↗

DOE OSTI2015

Resident Block-Structured Adaptive Mesh Refinement on Thousands of Graphics Processing Units, In: 2015 44th International Conference on Parallel Processing

Block-structured adaptive mesh refinement (AMR) is a technique that can be used when solving partial differential equations to reduce the number of cells necessary to achieve the required accuracy in areas of interest. These areas (shock fronts, material interfaces, etc.) are recursively covered with finer mesh patches that are grouped into a hierarchy of refinement levels. Despite the potential for large savings in computational requirements and memory usage without a corresponding reduction in accuracy, AMR adds overhead in managing the mesh hierarchy, adding complex communication and data movement requirements to a simulation. In this paper, we describe the design and implementation of a resident GPU-based AMR library, including: the classes used to manage data on a mesh patch, the routines used for transferring data between GPUs on different nodes, and the data-parallel operators developed to coarsen and refine mesh data. We validate the performance and accuracy of our implementation using three test problems and two architectures: an 8 node cluster, and 4,196 nodes of Oak Ridge National Laboratory's Titan supercomputer. Our GPU-based AMR hydrodynamics code performs up to 4.87× faster than the CPU-based implementation, and is scalable on 4,196 K20x GPUs using a combination of MPI and CUDA.

Computer Science↗

DOE OSTI2012

Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters

More accurate than mean-field methods and more scalable than quantum chemical methods, continuum quantum Monte Carlo (QMC) is an invaluable tool for predicting the properties of matter from fundamental principles. Because QMC algorithms offer multiple forms of parallelism, they're ideal candidates for acceleration in the many-core paradigm.

Computer Science↗

NASA NTRS1992

System concepts for a series of lunar optical telescopes

The Lunar Telescope Working Group of the Marshall Space Flight Center, NASA, has conducted conceptual studies of an evolutionary family of UV/ optical/IR telescopes to be based on the lunar surface. Included are: (1) the 16-m aperture Large Lunar Telescope; (2) the 4-m aperture precursor Lunar Cluster Telescope Experiment; and (3) the 2-m Lunar Transit Telescope proposed by John McGraw of the Steward Observatory. Development and emplacement of these advanced astronomical facilities would parallel the buildup of an initial lunar exploration site, an early lunar outpost, and a permanent lunar base. The Working Group has examined the feasibility of constructing such telescopes and assessed technology, subsystem, system, transportation, and operations requirements for their development and emplacement. Influences of the lunar environment and site selection on telescope design and operation were also evaluated.

Nein, Max E.↗

NASA NTRS1999

Development of a Three-Dimensional PSE Code for Compressible Flows: Stability of Three-Dimensional Compressible Boundary Layers

A program is developed to investigate the linear stability of three-dimensional compressible boundary layer flows over bodies of revolutions. The problem is formulated as a two dimensional (2D) eigenvalue problem incorporating the meanflow variations in the normal and azimuthal directions. Normal mode solutions are sought in the whole plane rather than in a line normal to the wall as is done in the classical one dimensional (1D) stability theory. The stability characteristics of a supersonic boundary layer over a sharp cone with 50 half-angle at 2 degrees angle of attack is investigated. The 1D eigenvalue computations showed that the most amplified disturbances occur around x(sub 2) = 90 degrees and the azimuthal mode number for the most amplified disturbances range between m = -30 to -40. The frequencies of the most amplified waves are smaller in the middle region where the crossflow dominates the instability than the most amplified frequencies near the windward and leeward planes. The 2D eigenvalue computations showed that due to the variations in the azimuthal direction, the eigenmodes are clustered into isolated confined regions. For some eigenvalues, the eigenfunctions are clustered in two regions. Due to the nonparallel effect in the azimuthal direction, the eigenmodes are clustered into isolated confined regions. For some eigenvalues, the eigenfunctions are clustered in two regions. Due to the nonparallel effect in the azimuthal direction, the most amplified disturbances are shifted to 120 degrees compared to 90 degrees for the parallel theory. It is also observed that the nonparallel amplification rates are smaller than that is obtained from the parallel theory.

Balakumar, P.↗

NASA NTRS2003

Eigensolver for a Sparse, Large Hermitian Matrix

A parallel-processing computer program finds a few eigenvalues in a sparse Hermitian matrix that contains as many as 100 million diagonal elements. This program finds the eigenvalues faster, using less memory, than do other, comparable eigensolver programs. This program implements a Lanczos algorithm in the American National Standards Institute/ International Organization for Standardization (ANSI/ISO) C computing language, using the Message Passing Interface (MPI) standard to complement an eigensolver in PARPACK. [PARPACK (Parallel Arnoldi Package) is an extension, to parallel-processing computer architectures, of ARPACK (Arnoldi Package), which is a collection of Fortran 77 subroutines that solve large-scale eigenvalue problems.] The eigensolver runs on Beowulf clusters of computers at the Jet Propulsion Laboratory (JPL).

Tisdale, E. Robert↗

DOE OSTI2013

Topological size effect in tin-dioxide cluster films produced by reactive sputtering

The optical properties of tin-dioxide nanofilms produced by reactive sputtering are studied by the internal reflection technique and modulation polarimetry. The angular and spectral characteristics of the reflection coefficients R{sub s}{sup 2} and R{sub p}{sup 2}are studied for linear-polarized radiations, for which the wave electric field is, correspondingly, orthogonal and parallel to the plane of incidence. The characteristics of the physical difference between the reflection coefficients, {rho} = R{sub s}{sup 2}-R{sub p}{sup 2}, are studied as well. From the experimental results, it follows that (i) the doping-induced finite conductivity of the film brings about the appearance of surface plasmon resonance; (ii) the shape of the spectral and angular characteristics of the parameter {rho} is indicative of the cluster structure of the film, which is in agreement with the phase topology data obtained by atomic force microscopy; and (iii) the nonspherical shape of the clusters is responsible for the splitting of resonances and for the dependence of their parameters on the angle of incidence, which defines the topological size effect.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Distributing Power Grid State Estimation on HPC Clusters A System Architecture Prototype

The future power grid is expected to further expand with highly distributed energy sources and smart loads. The increased size and complexity lead to increased burden on existing computational resources in energy control centers. Thus the need to perform real-time assessment on such systems entails efficient means to distribute centralized functions such as state estimation in the power system. In this paper, we present our early prototype of a system architecture that connects distributed state estimators individually running parallel programs to solve non-linear estimation procedure. The prototype consists of a middleware and data processing toolkits that allows data exchange in the distributed state estimation. We build a test case based on the IEEE 118 bus system and partition the state estimation of the whole system model to available HPC clusters. The measurement from the testbed demonstrates the low overhead of our solution.

Distributed architecture↗

DOE OSTI2015

UV insights into the complex populations of M87 globular clusters

We have imaged with Hubble Space Telescope WFC3/UVIS the central 2.7' x 2.7' region of the giant elliptical galaxy M87, using the ultraviolet filter F275W. In combination with archival ACS/WFC data taken through the F606W and F814W filters, covering the same field, we have constructed integrated-light UV–optical colors and magnitudes for 1460 objects, most of which are believed to be globular clusters (GCs) belonging to M87. The purpose was to ascertain whether the multiple-populations syndrome, ubiquitous among Galactic GCs, also exists among the M87 family of clusters. To achieve this goal, we sought those GCs with exceptionally blue UV-to-optical colors because helium-enriched sub-populations produce a horizontal-branch morphology that is well populated at high effective temperature. For comparison, integrated, synthetic UV–optical and purely optical colors and magnitudes have been constructed for 45 Galactic GCs, starting from individual-star photometry obtained with the same instruments and the same filters. We identify a small group of M87 clusters exhibiting a radial UV–optical color gradient, representing our best candidate GCs hosting multiple populations with extreme helium content. We also find that the central spatial distribution of the bluer GCs is flattened in a direction parallel to the jet, while the distribution of redder GCs is more spherical. We release to the astronomical community our photometric catalog in F275W, F606W, and F814W bands and the high-quality image stacks in the same bands.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2008

Automated Production of Movies on a Cluster of Computers

A method of accelerating and facilitating production of video and film motion-picture products, and software and generic designs of computer hardware to implement the method, are undergoing development. The method provides for automation of most of the tedious and repetitive tasks involved in editing and otherwise processing raw digitized imagery into final motion-picture products. The method was conceived to satisfy requirements, in industrial and scientific testing, for rapid processing of multiple streams of simultaneously captured raw video imagery into documentation in the form of edited video imagery and video derived data products for technical review and analysis. In the production of such video technical documentation, unlike in production of motion-picture products for entertainment, (1) it is often necessary to produce multiple video derived data products, (2) there are usually no second chances to repeat acquisition of raw imagery, (3) it is often desired to produce final products within minutes rather than hours, days, or months, and (4) consistency and quality, rather than aesthetics, are the primary criteria for judging the products. In the present method, the workflow has both serial and parallel aspects: processing can begin before all the raw imagery has been acquired, each video stream can be subjected to different stages of processing simultaneously on different computers that may be grouped into one or more cluster(s), and the final product may consist of multiple video streams. Results of processing on different computers are shared, so that workers can collaborate effectively.

Nail, Jasper↗

DOE OSTI2023

A Robust Parallel Distributed State Estimation for Large Scale Distribution Systems

The growing need and interest in real-time monitoring of large distribution networks motivated by the rapid population of renewable sources, EVs and etc. demand a computationally efficient state estimation framework. Furthermore, this paper presents an improved computational framework for implementing a robust state estimator using a multi-core processor. The main contribution of the paper is the proposed computational framework along with two partitioning strategies which enable fast and robust state estimation for large scale radial and/or meshed distribution systems. Formulation of the proposed method and its implementation are described in detail. Performance of the estimator is tested by simulations first using a small 84-bus radial distribution system. Then the method’s scalability is demonstrated by simulations on two very large scale distribution networks one configured radially and the other meshed each containing over 12,500 buses.

42 ENGINEERING↗