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NASA NTRS1992

Parallelization of irregularly coupled regular meshes

Regular meshes are frequently used for modeling physical phenomena on both serial and parallel computers. One advantage of regular meshes is that efficient discretization schemes can be implemented in a straight forward manner. However, geometrically-complex objects, such as aircraft, cannot be easily described using a single regular mesh. Multiple interacting regular meshes are frequently used to describe complex geometries. Each mesh models a subregion of the physical domain. The meshes, or subdomains, can be processed in parallel, with periodic updates carried out to move information between the coupled meshes. In many cases, there are a relatively small number (one to a few dozen) subdomains, so that each subdomain may also be partitioned among several processors. We outline a composite run-time/compile-time approach for supporting these problems efficiently on distributed-memory machines. These methods are described in the context of a multiblock fluid dynamics problem developed at LaRC.

Chase, Craig↗

NASA NTRS2009

Porting Gravitational Wave Signal Extraction to Parallel Virtual Machine (PVM)

Laser Interferometer Space Antenna (LISA) is a planned NASA-ESA mission to be launched around 2012. The Gravitational Wave detection is fundamentally the determination of frequency, source parameters, and waveform amplitude derived in a specific order from the interferometric time-series of the rotating LISA spacecrafts. The LISA Science Team has developed a Mock LISA Data Challenge intended to promote the testing of complicated nested search algorithms to detect the 100-1 millihertz frequency signals at amplitudes of 10E-21. However, it has become clear that, sequential search of the parameters is very time consuming and ultra-sensitive; hence, a new strategy has been developed. Parallelization of existing sequential search algorithms of Gravitational Wave signal identification consists of decomposing sequential search loops, beginning with outermost loops and working inward. In this process, the main challenge is to detect interdependencies among loops and partitioning the loops so as to preserve concurrency. Existing parallel programs are based upon either shared memory or distributed memory paradigms. In PVM, master and node programs are used to execute parallelization and process spawning. The PVM can handle process management and process addressing schemes using a virtual machine configuration. The task scheduling and the messaging and signaling can be implemented efficiently for the LISA Gravitational Wave search process using a master and 6 nodes. This approach is accomplished using a server that is available at NASA Ames Research Center, and has been dedicated to the LISA Data Challenge Competition. Historically, gravitational wave and source identification parameters have taken around 7 days in this dedicated single thread Linux based server. Using PVM approach, the parameter extraction problem can be reduced to within a day. The low frequency computation and a proxy signal-to-noise ratio are calculated in separate nodes that are controlled by the master using message and vector of data passing. The message passing among nodes follows a pattern of synchronous and asynchronous send-and-receive protocols. The communication model and the message buffers are allocated dynamically to address rapid search of gravitational wave source information in the Mock LISA data sets.

Thirumalainambi, Rajkumar↗

NASA NTRSDate not supplied

NASA Langley FUN3D Analyses in Support of the 1st AIAA Stability and Control Prediction Workshop

This work summarizes the results of FUN3D analyses conducted for the 1st AIAA Stability and Control Workshop on behalf of participants from the NASA Langley Research Center. The workshop was created to establish best practices for the prediction of stability and control derivatives using computational fluid dynamics and assess the limitations of these methods when those best practices are applied. The inaugural workshop considered the ONERA version of the NASA/Boeing Common Research Model, which includes the wing, body, horizontal tail, and a vertical tail designed by ONERA. Wind tunnel data at small sideslip angles remain unpublished and served as ‘blind’ data for computational comparisons. The present research generated workshop test case data using the NASA FUN3D code, which is a parallelized, unstructured, node-based, finite-volume discretization, Reynolds-averaged Navier-Stokes flow solver. Steady- state numerical simulations were conducted for workshop test cases investigating the following: grid convergence, Mach number effect on static stability, wind tunnel sting increments, static stability-derivative calculations, and a sideslip angle sweep. Results were generated for two series of unstructured, mixed-element grids, one set provided by the workshop and another set created using the HeldenMesh grid generation software. The results provided include total- and component-level breakdowns of the force and moment coefficients, in addition to sectional pressure distributions for the wing and tail components for comparisons to wind tunnel data.

CFD↗

DOE OSTI2021

A minimally invasive, efficient method for propagation of full-field uncertainty in solid dynamics

In this work, we present a minimally invasive method for forward propagation of material property uncertainty to full-field quantities of interest in solid dynamics. Full-field uncertainty quantification enables the design of complex systems where quantities of interest, such as failure points, are not known a priori. The method, motivated by the well-known probability density function (PDF) propagation method of turbulence modeling, uses an ensemble of solutions to provide the joint PDF of desired quantities at every point in the domain. A small subset of the ensemble is computed exactly, and the remainder of the samples are computed with approximation of the evolution equations based on those exact solutions. Although the proposed method has commonalities with traditional interpolatory stochastic collocation methods applied directly to quantities of interest, it is distinct and exploits the parameter dependence and smoothness of the driving term of the evolution equations. The implementation is model independent, storage and communication efficient, and straightforward. We demonstrate its efficiency, accuracy, scaling with dimension of the parameter space, and convergence in distribution with two problems: a quasi-one-dimensional bar impact, and a two material notched plate impact. For the bar impact problem, we provide an analytical solution to PDF of the solution fields for method validation. With the notched plate problem, we also demonstrate good parallel efficiency and scaling of the method.

42 ENGINEERING↗

NASA NTRS1993

Ignition Transient Calculations in the Space Shuttle Solid Rocket Motor

The work presented is part of an effort to develop a multidimensional ignition transient model for large solid propellant rocket motors. On the Space Shuttle, the ignition transient in the slot is induced when the igniter, itself a small rocket motor, is fired into the head-end portion of the main rocket motor. The computational results presented in this paper consider two different igniter configurations. The first configuration is a simulated Space Shuttle RSRM igniter which has one central nozzle that is parallel to the centerline of the motor. The second igniter configuration has a nozzle which is canted at an angle of 45 deg from the centerline of the motor. This paper presents a computational fluid dynamic (CFD) analyses of certain flow field characteristics inside the solid propellant star grain slot of the Space Shuttle during the ignition transient period of operation for each igniter configuration. The majority of studies made to date regarding ignition transient performance in solid rocket motors have concluded that the key parameter to be determined is the heat transfer rate to the propellant surface and hence the heat transfer coefficient between the gas and the propellant. In this paper the heat transfer coefficients, pressure and velocity distributions are calculated in the star slot. In order to validate the computational method and to attempt to establish a correlation between the flow field characteristics and the heat transfer rates a series of cold flow experimental investigations were conducted. The results of these experiments show excellent qualitative and quantitative agreement with the pressure and velocity distributions obtained from the CFD analysis. The CFD analysis utilized a classical pipe flow type correlation for the heat transfer rates. The experimental results provide an excellent qualitative comparison with regard to spatial distribution of the heat transfer rates as a function of nozzle configuration and igniter pressure. The results indicate that from a quantitative point of view that the pipe flow correlation gives reasonably good results. Furthermore, there appears to be a direct correlation between igniter pressure and an average Reynolds number in the star grain slot. This may lead to a simple method for modifying the convection heat transfer correlation. Calculated results of pressure-vs-time for the first 200 msec of motor firing of the Space Shuttle RSRM support the trends shown for the heat transfer rate comparisons between the cold flow CFD and experimental data.

Jenkins, Rhonald M.↗

DOE OSTI2024

GPU-Accelerated Solution of the Bethe–Salpeter Equation for Large and Heterogeneous Systems

We present a massively parallel GPU-accelerated implementation of the Bethe–Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting from single-particle eigenvalues and eigenvectors obtained with density functional theory. The algorithms adopted here circumvent the slowly converging sums over empty and occupied states and the inversion of large dielectric matrices through a density matrix perturbation theory approach and a low-rank decomposition of the screened Coulomb interaction, respectively. Further computational savings are achieved by exploiting the nearsightedness of the density matrix of semiconductors and insulators to reduce the number of screened Coulomb integrals. We scale our calculations to thousands of GPUs with a hierarchical loop and data distribution strategy. The efficacy of our method is demonstrated by computing the VEEs of several spin defects in wide-band-gap materials, showing that supercells with up to 1000 atoms are necessary to obtain converged results. We discuss the validity of the common approximation that solves the BSE with truncated sums over empty and occupied states. In conclusion, we then apply our GW-BSE implementation to a diamond lattice with 1727 atoms to study the symmetry breaking of triplet states caused by the interaction of a point defect with an extended line defect.

Absorption spectra↗

NASA NTRS1992

Network issues for large mass storage requirements

File Servers and Supercomputing environments need high performance networks to balance the I/O requirements seen in today's demanding computing scenarios. UltraNet is one solution which permits both high aggregate transfer rates and high task-to-task transfer rates as demonstrated in actual tests. UltraNet provides this capability as both a Server-to-Server and Server-to-Client access network giving the supercomputing center the following advantages highest performance Transport Level connections (to 40 MBytes/sec effective rates); matches the throughput of the emerging high performance disk technologies, such as RAID, parallel head transfer devices and software striping; supports standard network and file system applications using SOCKET's based application program interface such as FTP, rcp, rdump, etc.; supports access to the Network File System (NFS) and LARGE aggregate bandwidth for large NFS usage; provides access to a distributed, hierarchical data server capability using DISCOS UniTree product; supports file server solutions available from multiple vendors, including Cray, Convex, Alliant, FPS, IBM, and others.

Perdue, James↗

NASA NTRS1993

Time-domain analysis of planar microstrip devices using a generalized Yee-algorithm based on unstructured grids

The generalized Yee-algorithm is presented for the temporal full-wave analysis of planar microstrip devices. This algorithm has the significant advantage over the traditional Yee-algorithm in that it is based on unstructured and irregular grids. The robustness of the generalized Yee-algorithm is that structures that contain curved conductors or complex three-dimensional geometries can be more accurately, and much more conveniently modeled using standard automatic grid generation techniques. This generalized Yee-algorithm is based on the the time-marching solution of the discrete form of Maxwell's equations in their integral form. To this end, the electric and magnetic fields are discretized over a dual, irregular, and unstructured grid. The primary grid is assumed to be composed of general fitted polyhedra distributed throughout the volume. The secondary grid (or dual grid) is built up of the closed polyhedra whose edges connect the centroid's of adjacent primary cells, penetrating shared faces. Faraday's law and Ampere's law are used to update the fields normal to the primary and secondary grid faces, respectively. Subsequently, a correction scheme is introduced to project the normal fields onto the grid edges. It is shown that this scheme is stable, maintains second-order accuracy, and preserves the divergenceless nature of the flux densities. Finally, for computational efficiency the algorithm is structured as a series of sparse matrix-vector multiplications. Based on this scheme, the generalized Yee-algorithm has been implemented on vector and parallel high performance computers in a highly efficient manner.

Gedney, Stephen D.↗

NASA NTRS1996

Structural relations between collagen and mineral in bone as determined by high voltage electron microscopic tomography

Aspects of the ultrastructural interaction between collagen and mineral crystals in embryonic chick bone have been examined by the novel technique of high voltage electron microscopic tomography to obtain three-dimensional information concerning extracellular calcification in this tissue. Newly mineralizing osteoid along periosteal surfaces of mid-diaphyseal regions from normal chick tibiae was embedded, cut into 0.25 microns thick sections, and documented at 1.0 MV in the Albany AEI-EM7 high voltage electron microscope. The areas of the tissue studied contained electron dense mineral crystals associated with collagen fibrils, some marked by crystals disposed along their cylindrically shaped lengths. Tomographic reconstructions of one site with two mineralizing fibrils were computed from a 5 degrees tilt series of micrographs over a +/- 60 degrees range. Reconstructions showed that the mineral crystals were platelets of irregular shape. Their sizes were variable, measured here up to 80 x 30 x 8 nm in length, width, and thickness, respectively. The longest crystal dimension, corresponding to the c-axis crystallographically, was generally parallel to the collagen fibril long axis. Individual crystals were oriented parallel to one another in each fibril examined. They were also parallel in the neighboring but apparently spatially separate fibrils. Crystals were periodically (approximately 67 nm repeat distance) arranged along the fibrils and their location appeared to correspond to collagen hole and overlap zones defined by geometrical imaging techniques. The crystals appeared to be continuously distributed along a fibril, their size and number increasing in a tapered fashion from a relatively narrow tip containing smaller and infrequent crystals to wider regions having more densely packed and larger crystals. Defined for the first time by direct visual 3D imaging, these data describe the size, shape, location, orientation, and development of early crystals in normal bone collagen. The results suggest that platelet-shaped crystals are arranged in channels or grooves which are formed by collagen hole zones in register and that crystal sizes may exceed the dimensions of hole zones. Such data agree with those from mineral-matrix interaction in normally calcifying avian tendon obtained by similar high voltage tomographic means, but in addition they indicate a possible gradual and continuous deposition of crystals in collagen of bone unlike tendon and imply that individual collagen fibrils in local regions of osteoid are organized such that they all may be aligned in a coherent manner.

NASA Discipline Number 40-40↗

DOE OSTI2025

DIMPLES: Distributed Influence Maximization for Pandemic pLanning on Exascale Systems

We study exascale parallel algorithms for the selection of intervention or monitoring strategies in massive realistic socio-technical networks through scalable Influence Maximization (InfMax) algorithms. We employ novel techniques to enable efficient scaling on up to 8k nodes of OLCF Frontier, with 65k AMD GPUs and 458k AMD CPU cores. Current state-of-the-art InfMax tools are limited to networks with only a few million actors (vertices) and a few hundred million interactions (edges). By overcoming these limitations, we show that our approach is capable of processing a realistic social contact network of the United States with 285 million nodes and about 8 billion edges. This two orders-of-magnitude improvement over the previous state-of-the-art is obtained by leveraging algorithmic advancements for the InfMax problem and designing several problem-specific approaches to overlap communication with computation, improve GPU efficiency, and lower the application’s memory requirements. We evaluate strong scaling for computing 10k most influential seeds using up to 8k nodes of an exascale system, and weak scaling from 128 to 8k system nodes for seed sets ranging from 625 to 40k seeds. We achieve the fastest-known runtime of 25 minutes while performing 48 million diffusion simulations totaling 2.31 petabytes to identify 40k influential seeds using 8k nodes, and take 5.75 minutes to identify 10k seeds while using 4k nodes.

Minutoli, Marco [Pacific Northwest National Labora↗

DOE OSTI2025

In situ multi-tier auto-ignition detection applied to dual-fuel combustion simulations

Here we use an anomaly detection methodology that is centered on analyzing fourth-order joint moments (co-kurtosis), particularly focusing on its application in auto-ignition of combustion problems with large numbers of species. Unsupervised anomaly detection is challenging to generalize across problem types and domains. A recent technique, centered on analyzing information in the fourth-order joint moment co-kurtosis, has shown promise, especially for high-dimensional scientific data. In this work we present developments to the co-kurtosis based anomaly detection method needed to make it effective and scalable for large-scale distributed scientific data, such as those generated by massively parallel simulations. An in situ co-kurtosis algorithm is employed as the anomaly detection method for identifying ignition kernels in simulations of turbulent combustion. Here, we extend an existing methodology which identifies regions of the domain where anomalies are present, and add another tier of anomaly detection where the individual samples contributing to the anomaly are identified. We apply this algorithm on-the-fly to a variety of turbulent reacting flow problems and compare it to the widely used (but significantly more expensive) chemical explosive mode analysis (CEMA). We demonstrate the ability of the method to detect and identify the onset of low and high temperature ignition which can be used for computational steering, as chemical and combustion anomalies occur intermittently at spatio-temporal locations unknown a priori. Finally, we apply our lightweight in situ algorithm to an exascale high-fidelity simulation with a total of 2.4 Trillion degrees of freedom, performed using an adaptive mesh refinement solver. Furthermore, through a scalability analysis, we show that the relative computational cost of this in-situ anomaly detection algorithm compared to an iteration of the reacting flow solver is negligible.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1999

MPI, HPF or OpenMP: A Study with the NAS Benchmarks

Porting applications to new high performance parallel and distributed platforms is a challenging task. Writing parallel code by hand is time consuming and costly, but this task can be simplified by high level languages and would even better be automated by parallelizing tools and compilers. The definition of HPF (High Performance Fortran, based on data parallel model) and OpenMP (based on shared memory parallel model) standards has offered great opportunity in this respect. Both provide simple and clear interfaces to language like FORTRAN and simplify many tedious tasks encountered in writing message passing programs. In our study, we implemented the parallel versions of the NAS Benchmarks with HPF and OpenMP directives. Comparison of their performance with the MPI implementation and pros and cons of different approaches will be discussed along with experience of using computer-aided tools to help parallelize these benchmarks. Based on the study, potentials of applying some of the techniques to realistic aerospace applications will be presented.

Jin, H.↗

NASA NTRS1999

MPI, HPF or OpenMP: A Study with the NAS Benchmarks

Porting applications to new high performance parallel and distributed platforms is a challenging task. Writing parallel code by hand is time consuming and costly, but the task can be simplified by high level languages and would even better be automated by parallelizing tools and compilers. The definition of HPF (High Performance Fortran, based on data parallel model) and OpenMP (based on shared memory parallel model) standards has offered great opportunity in this respect. Both provide simple and clear interfaces to language like FORTRAN and simplify many tedious tasks encountered in writing message passing programs. In our study we implemented the parallel versions of the NAS Benchmarks with HPF and OpenMP directives. Comparison of their performance with the MPI implementation and pros and cons of different approaches will be discussed along with experience of using computer-aided tools to help parallelize these benchmarks. Based on the study,potentials of applying some of the techniques to realistic aerospace applications will be presented

Jin, Hao-Qiang↗

DOE OSTI2022

EdgeAI: Machine learning via direct attached accelerator for streaming data processing at high shot rate x-ray free-electron lasers

We present a case for low batch-size inference with the potential for adaptive training of a lean encoder model. We do so in the context of a paradigmatic example of machine learning as applied in data acquisition at high data velocity scientific user facilities such as the Linac Coherent Light Source-II x-ray Free-Electron Laser. We discuss how a low-latency inference model operating at the data acquisition edge can capitalize on the naturally stochastic nature of such sources. We simulate the method of attosecond angular streaking to produce representative results whereby simulated input data reproduce high-resolution ground truth probability distributions. By minimizing the mean-squared error between the decoded output of the latent representation and the ground truth distributions, we ensure that the encoding layers and resulting latent representation maintains full fidelity for any downstream task, be it classification or regression. We present throughput results for data-parallel inference of various batch sizes, some with throughput exceeding 100 k images per second. We also show in situ training below 10 s per epoch for the full encoder–decoder model as would be relevant for streaming and adaptive real-time data production at our nation’s scientific light sources.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2010

Electrical Capacitance Volume Tomography with High-Contrast Dielectrics

The Electrical Capacitance Volume Tomography (ECVT) system has been designed to complement the tools created to sense the presence of water in nonconductive spacecraft materials, by helping to not only find the approximate location of moisture but also its quantity and depth. The ECVT system has been created for use with a new image reconstruction algorithm capable of imaging high-contrast dielectric distributions. Rather than relying solely on mutual capacitance readings as is done in traditional electrical capacitance tomography applications, this method reconstructs high-resolution images using only the self-capacitance measurements. The image reconstruction method assumes that the material under inspection consists of a binary dielectric distribution, with either a high relative dielectric value representing the water or a low dielectric value for the background material. By constraining the unknown dielectric material to one of two values, the inverse math problem that must be solved to generate the image is no longer ill-determined. The image resolution becomes limited only by the accuracy and resolution of the measurement circuitry. Images were reconstructed using this method with both synthetic and real data acquired using an aluminum structure inserted at different positions within the sensing region. The cuboid geometry of the system has two parallel planes of 16 conductors arranged in a 4 4 pattern. The electrode geometry consists of parallel planes of copper conductors, connected through custom-built switch electronics, to a commercially available capacitance to digital converter. The figure shows two 4 4 arrays of electrodes milled from square sections of copper-clad circuit-board material and mounted on two pieces of glass-filled plastic backing, which were cut to approximately square shapes, 10 cm on a side. Each electrode is placed on 2.0-cm centers. The parallel arrays were mounted with the electrode arrays approximately 3 cm apart. The open ends were surrounded by a metal guard to reduce the sensitivity of the electrodes to outside interference and to help maintain the spacing between the arrays. Other uses for this innovation potentially include quantifying the amount of commodity remaining in the fuel and oxidizer tanks while on-orbit without having to fire spacecraft engines. Another orbit application is moisture sensing in plant-growth experiments because microgravity causes moisture in soil to distribute itself in unusual ways. At the moment, the hardware and image reconstruction technique may only be of interest to people involved in nondestructive evaluation. The reconstructed image takes almost a full week to reproduce with existing computer power. However, because computer power and speeds follows Moore s Law, execution times are likely to become acceptable within the next five to eight years. The code was written in Mathematica for dedicated use with the ECVT system. In its present form, it is not suitable to be used directly as a consumer product. However, the code could be likely improved by rewriting it in a compiled language such as C or Fortran.

Nurge, Mark↗

DOE OSTI2024

Parallel Runtime Interface for Fortran (PRIF) Specification (Rev. 0.3)

This document specifies an interface to support the parallel features of Fortran, named the Parallel Runtime Interface for Fortran (PRIF). PRIF is a proposed solution in which the runtime library is responsible for coarray allocation, deallocation and accesses, image synchronization, atomic operations, events, and teams. In this interface, the compiler is responsible for transforming the invocation of Fortran-level parallel features into procedure calls to the necessary PRIF procedures. The interface is designed for portability across shared- and distributed-memory machines, different operating systems, and multiple architectures. Implementations of this interface are intended as an augmentation for the compiler's own runtime library. With an implementation-agnostic interface, alternative parallel runtime libraries may be developed that support the same interface. One benefit of this approach is the ability to vary the communication substrate. A central aim of this document is to define a parallel runtime interface in standard Fortran syntax, which enables us to leverage Fortran to succinctly express various properties of the procedure interfaces, including argument attributes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Parallel Runtime Interface for Fortran (PRIF) Design Document (Rev. 0.2)

This design document proposes an interface to support the parallel features of Fortran, named the Parallel Runtime Interface for Fortran (PRIF). PRIF is a proposed solution in which the runtime library is responsible for coarray allocation, deallocation and accesses, image synchronization, atomic operations, events, and teams. In this interface, the compiler is responsible for transforming the invocation of Fortran-level parallel features into procedure calls to the necessary PRIF procedures. The interface is designed for portability across shared- and distributed-memory machines, different operating systems, and multiple architectures. Implementations of this interface are intended as an augmentation for the compiler's own runtime library. With an implementation-agnostic interface, alternative parallel runtime libraries may be developed that support the same interface. One benefit of this approach is the ability to vary the communication substrate. A central aim of this document is to define a parallel runtime interface in standard Fortran syntax, which enables us to leverage Fortran to succinctly express various properties of the procedure interfaces, including argument attributes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Parallel Runtime Interface for Fortran (PRIF) Specification (Rev. 0.4)

97 MATHEMATICS AND COMPUTING↗