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DOE OSTI2015

Fast Detection of Material Deformation through Structural Dissimilarity

Designing materials that are resistant to extreme temperatures and brittleness relies on assessing structural dynamics of samples. Algorithms are critically important to characterize material deformation under stress conditions. Here, we report on our design of coarse-grain parallel algorithms for image quality assessment based on structural information and on crack detection of gigabyte-scale experimental datasets. We show how key steps can be decomposed into distinct processing flows, one based on structural similarity (SSIM) quality measure, and another on spectral content. These algorithms act upon image blocks that fit into memory, and can execute independently. We discuss the scientific relevance of the problem, key developments, and decomposition of complementary tasks into separate executions. We show how to apply SSIM to detect material degradation, and illustrate how this metric can be allied to spectral analysis for structure probing, while using tiled multi-resolution pyramids stored in HDF5 chunked multi-dimensional arrays. Results show that the proposed experimental data representation supports an average compression rate of 10X, and data compression scales linearly with the data size. We also illustrate how to correlate SSIM to crack formation, and how to use our numerical schemes to enable fast detection of deformation from 3D datasets evolving in time.

Ushizima, Daniela↗

NASA NTRS2010

The Software Correlator of the Chinese VLBI Network

The software correlator of the Chinese VLBI Network (CVN) has played an irreplaceable role in the CVN routine data processing, e.g., in the Chinese lunar exploration project. This correlator will be upgraded to process geodetic and astronomical observation data. In the future, with several new stations joining the network, CVN will carry out crustal movement observations, quick UT1 measurements, astrophysical observations, and deep space exploration activities. For the geodetic or astronomical observations, we need a wide-band 10-station correlator. For spacecraft tracking, a realtime and highly reliable correlator is essential. To meet the scientific and navigation requirements of CVN, two parallel software correlators in the multiprocessor environments are under development. A high speed, 10-station prototype correlator using the mixed Pthreads and MPI (Massage Passing Interface) parallel algorithm on a computer cluster platform is being developed. Another real-time software correlator for spacecraft tracking adopts the thread-parallel technology, and it runs on the SMP (Symmetric Multiple Processor) servers. Both correlators have the characteristic of flexible structure and scalability.

Zheng, Weimin↗

DOE OSTI2023

The Kokkos OpenMPTarget Backend: Implementation and Lessons Learned

As the supercomputing landscape diversifies, solutions such as Kokkos to write vendor agnostic applications and libraries have risen in popularity. Kokkos provides a programming model designed for performance portability, which allows developers to write a single source implementation that can run efficiently on various architectures. At its heart, Kokkos maps parallel algorithms to architecture and vendor specific backends written in lower level programming models such as CUDA and HIP. Another approach to writing vendor agnostic parallel code is using OpenMP’s directives based approach, which lets developers annotate code to express parallelism. It is implemented at the compiler level and is supported by all major high performance computing vendors, as well as the primary Open Source toolchains GNU and LLVM. Since its inception, Kokkos has used OpenMP to parallelize on CPU architectures. In this paper, we explore leveraging OpenMP for a GPU backend and discuss the challenges we encountered when mapping the Kokkos APIs and semantics to OpenMP target constructs. As an exemplar workload we chose a simple conjugate gradient solver for sparse matrices. We find that performance on NVIDIA and AMD GPUs varies widely based on details of the implementation strategy and the chosen compiler. Furthermore, the performance of the OpenMP implementations decreases with increasing complexity of the investigated algorithms.

Gayatri, Rahulkumar↗

DOE OSTI2016

Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit

Here we present a hybrid OpenMP/Charm\tt++ framework for solving the $\mathcal{O} (N)$ self-consistent-field eigenvalue problem with parallelism in the strong scaling regime, $P\gg{N}$, where $P$ is the number of cores, and $N$ is a measure of system size, i.e., the number of matrix rows/columns, basis functions, atoms, molecules, etc. This result is achieved with a nested approach to spectral projection and the sparse approximate matrix multiply [Bock and Challacombe, SIAM J. Sci. Comput., 35 (2013), pp. C72--C98], and involves a recursive, task-parallel algorithm, often employed by generalized $N$-Body solvers, to occlusion and culling of negligible products in the case of matrices with decay. Lastly, employing classic technologies associated with generalized $N$-Body solvers, including overdecomposition, recursive task parallelism, orderings that preserve locality, and persistence-based load balancing, we obtain scaling beyond hundreds of cores per molecule for small water clusters ([H${}_2$O]${}_N$, $N \in \{ 30, 90, 150 \}$, $P/N \approx \{ 819, 273, 164 \}$) and find support for an increasingly strong scalability with increasing system size $N$.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

Parallel computation of multigroup reactivity coefficient using iterative method

One of the research activities to support the commercial radioisotope production program is a safety research target irradiation FPM (Fission Product Molybdenum). FPM targets form a tube made of stainless steel in which the nuclear degrees of superimposed high-enriched uranium. FPM irradiation tube is intended to obtain fission. The fission material widely used in the form of kits in the world of nuclear medicine. Irradiation FPM tube reactor core would interfere with performance. One of the disorders comes from changes in flux or reactivity. It is necessary to study a method for calculating safety terrace ongoing configuration changes during the life of the reactor, making the code faster became an absolute necessity. Neutron safety margin for the research reactor can be reused without modification to the calculation of the reactivity of the reactor, so that is an advantage of using perturbation method. The criticality and flux in multigroup diffusion model was calculate at various irradiation positions in some uranium content. This model has a complex computation. Several parallel algorithms with iterative method have been developed for the sparse and big matrix solution. The Black-Red Gauss Seidel Iteration and the power iteration parallel method can be used to solve multigroup diffusion equation system and calculated the criticality and reactivity coeficient. This research was developed code for reactivity calculation which used one of safety analysis with parallel processing. It can be done more quickly and efficiently by utilizing the parallel processing in the multicore computer. This code was applied for the safety limits calculation of irradiated targets FPM with increment Uranium.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2005

Parallel Domain Decomposition Formulation and Software for Large-Scale Sparse Symmetrical/Unsymmetrical Aeroacoustic Applications

The overall objectives of this research work are to formulate and validate efficient parallel algorithms, and to efficiently design/implement computer software for solving large-scale acoustic problems, arised from the unified frameworks of the finite element procedures. The adopted parallel Finite Element (FE) Domain Decomposition (DD) procedures should fully take advantages of multiple processing capabilities offered by most modern high performance computing platforms for efficient parallel computation. To achieve this objective. the formulation needs to integrate efficient sparse (and dense) assembly techniques, hybrid (or mixed) direct and iterative equation solvers, proper pre-conditioned strategies, unrolling strategies, and effective processors' communicating schemes. Finally, the numerical performance of the developed parallel finite element procedures will be evaluated by solving series of structural, and acoustic (symmetrical and un-symmetrical) problems (in different computing platforms). Comparisons with existing "commercialized" and/or "public domain" software are also included, whenever possible.

Nguyen, D. T.↗

NASA NTRS1994

The design and development of signal-processing algorithms for an airborne x-band Doppler weather radar

Improved measurements of precipitation will aid our understanding of the role of latent heating on global circulations. Spaceborne meteorological sensors such as the planned precipitation radar and microwave radiometers on the Tropical Rainfall Measurement Mission (TRMM) provide for the first time a comprehensive means of making these global measurements. Pre-TRMM activities include development of precipitation algorithms using existing satellite data, computer simulations, and measurements from limited aircraft campaigns. Since the TRMM radar will be the first spaceborne precipitation radar, there is limited experience with such measurements, and only recently have airborne radars become available that can attempt to address the issue of the limitations of a spaceborne radar. There are many questions regarding how much attenuation occurs in various cloud types and the effect of cloud vertical motions on the estimation of precipitation rates. The EDOP program being developed by NASA GSFC will provide data useful for testing both rain-retrieval algorithms and the importance of vertical motions on the rain measurements. The purpose of this report is to describe the design and development of real-time embedded parallel algorithms used by EDOP to extract reflectivity and Doppler products (velocity, spectrum width, and signal-to-noise ratio) as the first step in the aforementioned goals.

Nicholson, Shaun R.↗

DOE OSTI2016

Task Parallel Incomplete Cholesky Factorization using 2D Partitioned-Block Layout

We introduce a task-parallel algorithm for sparse incomplete Cholesky factorization that utilizes a 2D sparse partitioned-block layout of a matrix. Our factorization algorithm follows the idea of algorithms-by-blocks by using the block layout. The algorithm-byblocks approach induces a task graph for the factorization. These tasks are inter-related to each other through their data dependences in the factorization algorithm. To process the tasks on various manycore architectures in a portable manner, we also present a portable tasking API that incorporates different tasking backends and device-specific features using an open-source framework for manycore platforms i.e., Kokkos. A performance evaluation is presented on both Intel Sandybridge and Xeon Phi platforms for matrices from the University of Florida sparse matrix collection to illustrate merits of the proposed task-based factorization. Experimental results demonstrate that our task-parallel implementation delivers about 26.6x speedup (geometric mean) over single-threaded incomplete Choleskyby- blocks and 19.2x speedup over serial Cholesky performance which does not carry tasking overhead using 56 threads on the Intel Xeon Phi processor for sparse matrices arising from various application problems.

2D layout↗

NASA NTRS1982

Application of integration algorithms in a parallel processing environment for the simulation of jet engines

The application of Predictor corrector integration algorithms developed for the digital parallel processing environment are investigated. The algorithms are implemented and evaluated through the use of a software simulator which provides an approximate representation of the parallel processing hardware. Test cases which focus on the use of the algorithms are presented and a specific application using a linear model of a turbofan engine is considered. Results are presented showing the effects of integration step size and the number of processors on simulation accuracy. Real time performance, interprocessor communication, and algorithm startup are also discussed.

Krosel, S. M.↗

NASA NTRS1994

Parallelized direct execution simulation of message-passing parallel programs

As massively parallel computers proliferate, there is growing interest in findings ways by which performance of massively parallel codes can be efficiently predicted. This problem arises in diverse contexts such as parallelizing computers, parallel performance monitoring, and parallel algorithm development. In this paper we describe one solution where one directly executes the application code, but uses a discrete-event simulator to model details of the presumed parallel machine such as operating system and communication network behavior. Because this approach is computationally expensive, we are interested in its own parallelization specifically the parallelization of the discrete-event simulator. We describe methods suitable for parallelized direct execution simulation of message-passing parallel programs, and report on the performance of such a system, Large Application Parallel Simulation Environment (LAPSE), we have built on the Intel Paragon. On all codes measured to date, LAPSE predicts performance well typically within 10 percent relative error. Depending on the nature of the application code, we have observed low slowdowns (relative to natively executing code) and high relative speedups using up to 64 processors.

Dickens, Phillip M.↗

NASA NTRS1993

Computing Flow Transition On Parallel Processors

Parallel algorithm developed on multiple-microprocessor computer. Program initiated to develop computer codes capable of directly simulating and mathematically modeling transition process at mach numbers ranging from subsonic to hypersonic. Parallel computers potentially offer reduction of processing time; processing time inversely proportional to number of available processors.

Bokhari, S.↗

DOE OSTI2017

Modeling UV Radiation Feedback from Massive Stars. I. Implementation of Adaptive Ray-tracing Method and Tests [Modeling UV Radiation Feedback from Massive Stars: I. Implementation of Adaptive Ray Tracing Algorithm]

Here, we present an implementation of an adaptive ray-tracing (ART) module in the Athena hydrodynamics code that accurately and efficiently handles the radiative transfer involving multiple point sources on a three-dimensional Cartesian grid. We adopt a recently proposed parallel algorithm that uses nonblocking, asynchronous MPI communications to accelerate transport of rays across the computational domain. We validate our implementation through several standard test problems, including the propagation of radiation in vacuum and the expansions of various types of H II regions. Additionally, scaling tests show that the cost of a full ray trace per source remains comparable to that of the hydrodynamics update on up to $\sim {10}^{3}$ processors. To demonstrate application of our ART implementation, we perform a simulation of star cluster formation in a marginally bound, turbulent cloud, finding that its star formation efficiency is 12% when both radiation pressure forces and photoionization by UV radiation are treated. We directly compare the radiation forces computed from the ART scheme with those from the M 1 closure relation. Although the ART and M 1 schemes yield similar results on large scales, the latter is unable to resolve the radiation field accurately near individual point sources.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1994

Very fast motion planning for highly dexterous-articulated robots

Due to the inherent danger of space exploration, the need for greater use of teleoperated and autonomous robotic systems in space-based applications has long been apparent. Autonomous and semi-autonomous robotic devices have been proposed for carrying out routine functions associated with scientific experiments aboard the shuttle and space station. Finally, research into the use of such devices for planetary exploration continues. To accomplish their assigned tasks, all such autonomous and semi-autonomous devices will require the ability to move themselves through space without hitting themselves or the objects which surround them. In space it is important to execute the necessary motions correctly when they are first attempted because repositioning is expensive in terms of both time and resources (e.g., fuel). Finally, such devices will have to function in a variety of different environments. Given these constraints, a means for fast motion planning to insure the correct movement of robotic devices would be ideal. Unfortunately, motion planning algorithms are rarely used in practice because of their computational complexity. Fast methods have been developed for detecting imminent collisions, but the more general problem of motion planning remains computationally intractable. However, in this paper we show how the use of multicomputers and appropriate parallel algorithms can substantially reduce the time required to synthesize paths for dexterous articulated robots with a large number of joints. We have developed a parallel formulation of the Randomized Path Planner proposed by Barraquand and Latombe. We have shown that our parallel formulation is capable of formulating plans in a few seconds or less on various parallel architectures including: the nCUBE2 multicomputer with up to 1024 processors (nCUBE2 is a registered trademark of the nCUBE corporation), and a network of workstations.

Challou, Daniel J.↗

NASA NTRS1991

Efficient computation of aerodynamic influence coefficients for aeroelastic analysis on a transputer network

Aeroelastic analysis is multi-disciplinary and computationally expensive. Hence, it can greatly benefit from parallel processing. As part of an effort to develop an aeroelastic capability on a distributed memory transputer network, a parallel algorithm for the computation of aerodynamic influence coefficients is implemented on a network of 32 transputers. The aerodynamic influence coefficients are calculated using a 3-D unsteady aerodynamic model and a parallel discretization. Efficiencies up to 85 percent were demonstrated using 32 processors. The effect of subtask ordering, problem size, and network topology are presented. A comparison to results on a shared memory computer indicates that higher speedup is achieved on the distributed memory system.

Janetzke, David C.↗

NASA NTRS2005

A Parallel Particle Swarm Optimization Algorithm Accelerated by Asynchronous Evaluations

A parallel Particle Swarm Optimization (PSO) algorithm is presented. Particle swarm optimization is a fairly recent addition to the family of non-gradient based, probabilistic search algorithms that is based on a simplified social model and is closely tied to swarming theory. Although PSO algorithms present several attractive properties to the designer, they are plagued by high computational cost as measured by elapsed time. One approach to reduce the elapsed time is to make use of coarse-grained parallelization to evaluate the design points. Previous parallel PSO algorithms were mostly implemented in a synchronous manner, where all design points within a design iteration are evaluated before the next iteration is started. This approach leads to poor parallel speedup in cases where a heterogeneous parallel environment is used and/or where the analysis time depends on the design point being analyzed. This paper introduces an asynchronous parallel PSO algorithm that greatly improves the parallel e ciency. The asynchronous algorithm is benchmarked on a cluster assembled of Apple Macintosh G5 desktop computers, using the multi-disciplinary optimization of a typical transport aircraft wing as an example.

Venter, Gerhard↗

NASA NTRS1994

High Performance FORTRAN

High performance FORTRAN is a set of extensions for FORTRAN 90 designed to allow specification of data parallel algorithms. The programmer annotates the program with distribution directives to specify the desired layout of data. The underlying programming model provides a global name space and a single thread of control. Explicitly parallel constructs allow the expression of fairly controlled forms of parallelism in particular data parallelism. Thus the code is specified in a high level portable manner with no explicit tasking or communication statements. The goal is to allow architecture specific compilers to generate efficient code for a wide variety of architectures including SIMD, MIMD shared and distributed memory machines.

Mehrotra, Piyush↗

DOE OSTI2021

Parallel physics-informed neural networks via domain decomposition

Here we develop a distributed framework for the physics-informed neural networks (PINNs) based on two recent extensions, namely conservative PINNs (cPINNs) and extended PINNs (XPINNs), which employ domain decomposition in space and in time-space, respectively. This domain decomposition endows cPINNs and XPINNs with several advantages over the vanilla PINNs, such as parallelization capacity, large representation capacity, efficient hyperparameter tuning, and is particularly effective for multi-scale and multi-physics problems. Here, we present a parallel algorithm for cPINNs and XPINNs constructed with a hybrid programming model described by MPI + X, where X ∈ {CPUs, GPUs}. The main advantage of cPINN and XPINN over the more classical data and model parallel approaches is the flexibility of optimizing all hyperparameters of each neural network separately in each subdomain. We compare the performance of distributed cPINNs and XPINNs for various forward problems, using both weak and strong scalings. Our results indicate that for space domain decomposition, cPINNs are more efficient in terms of communication cost but XPINNs provide greater flexibility as they can also handle time-domain decomposition for any differential equations, and can deal with any arbitrarily shaped complex subdomains. To this end, we also present an application of the parallel XPINN method for solving an inverse diffusion problem with variable conductivity on the United States map, using ten regions as subdomains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗