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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 271 records · Page 15

All sources NASA NTRS DOE OSTI

DOE OSTI2017

Faster than Real-Time Dynamic Simulation for Large-Size Power System with Detailed Dynamic Models using High-Performance Computing Platform

This paper presents a faster-than-real-time dynamic simulation software package that is designed for large-size power system dynamic simulation. It was developed on the GridPACKTM high-performance computing (HPC) framework. The key features of the developed software package include (1) faster-than-real-time dynamic simulation for a WECC system (17,000 buses) with different types of detailed generator, controller, and relay dynamic models, (2) a decoupled parallel dynamic simulation algorithm with optimized computation architecture to better leverage HPC resources and technologies, (3) options for HPC-based linear and iterative solvers, (4) hidden HPC details, such as data communication and distribution, to enable development centered on mathematical models and algorithms rather than on computational details for power system researchers, and (5) easy integration of new dynamic models and related algorithms into the software package.

Huang, Renke↗

DOE OSTI2015

Portable data parallel visualiza0on algorithms with VTK-m

No abstract provided

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2005

The Effect of Approximating Some Molecular Integrals in Coupled-Cluster Calculations: Fundamental Frequencies and Rovibrational Spectroscopic Constants of Cyclopropenylidene

The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, denoted CCSD(T), has been used, in conjunction with approximate integral techniques, to compute highly accurate rovibrational spectroscopic constants of cyclopropenylidene, C3H2. The approximate integral technique was proposed in 1994 by Rendell and Lee in order to avoid disk storage and input/output bottlenecks, and today it will also significantly aid in the development of algorithms for distributed memory, massively parallel computer architectures. It is shown in this study that use of approximate integrals does not impact the accuracy of CCSD(T) calculations. In addition, the most accurate spectroscopic data yet for C3H2 is presented based on a CCSD(T)/cc-pVQZ quartic force field that is modified to include the effects of core-valence electron correlation. Cyclopropenylidene is of great astronomical and astrobiological interest because it is the smallest aromatic ringed compound to be positively identified in the interstellar medium, and is thus involved in the prebiotic processing of carbon and hydrogen. The singles and doubles coupled-cluster method that includes a perturbational estimate of

Lee, Timothy J.↗

DOE OSTI2017

Improved treatment of exact exchange in Quantum ESPRESSO

Here, we present an algorithm and implementation for the parallel computation of exact exchange in Quantum ESPRESSO (QE) that exhibits greatly improved strong scaling. QE is an open-source software package for electronic structure calculations using plane wave density functional theory, and supports the use of local, semi-local, and hybrid DFT functionals. Wider application of hybrid functionals is desirable for the improved simulation of electronic band energy alignments and thermodynamic properties, but the computational complexity of evaluating the exact exchange potential limits the practical application of hybrid functionals to large systems and requires efficient implementations. We demonstrate that existing implementations of hybrid DFT that utilize a single data structure for both the local and exact exchange regions of the code are significantly limited in the degree of parallelization achievable. We present a band-pair parallelization approach, in which the calculation of exact exchange is parallelized and evaluated independently from the parallelization of the remainder of the calculation, with the wavefunction data being efficiently transformed on-the-fly into a form that is optimal for each part of the calculation. For a 64 water molecule supercell, our new algorithm reduces the overall time to solution by nearly an order of magnitude.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1995

A Parallel Prefix Algorithm for Almost Toeplitz Tridiagonal Systems

A compact scheme is a discretization scheme that is advantageous in obtaining highly accurate solutions. However, the resulting systems from compact schemes are tridiagonal systems that are difficult to solve efficiently on parallel computers. Considering the almost symmetric Toeplitz structure, a parallel algorithm, simple parallel prefix (SPP), is proposed. The SPP algorithm requires less memory than the conventional LU decomposition and is efficient on parallel machines. It consists of a prefix communication pattern and AXPY operations. Both the computation and the communication can be truncated without degrading the accuracy when the system is diagonally dominant. A formal accuracy study has been conducted to provide a simple truncation formula. Experimental results have been measured on a MasPar MP-1 SIMD machine and on a Cray 2 vector machine. Experimental results show that the simple parallel prefix algorithm is a good algorithm for symmetric, almost symmetric Toeplitz tridiagonal systems and for the compact scheme on high-performance computers.

Sun, Xian-He↗

NASA NTRS1987

Parallel processing in finite element structural analysis

A brief review is made of the fundamental concepts and basic issues of parallel processing. Discussion focuses on parallel numerical algorithms, performance evaluation of machines and algorithms, and parallelism in finite element computations. A computational strategy is proposed for maximizing the degree of parallelism at different levels of the finite element analysis process including: 1) formulation level (through the use of mixed finite element models); 2) analysis level (through additive decomposition of the different arrays in the governing equations into the contributions to a symmetrized response plus correction terms); 3) numerical algorithm level (through the use of operator splitting techniques and application of iterative processes); and 4) implementation level (through the effective combination of vectorization, multitasking and microtasking, whenever available).

Noor, Ahmed K.↗

DOE OSTI2024

DyG-DPCD: A Distributed Parallel Community Detection Algorithm for Large-Scale Dynamic Graphs

Dynamic (Temporal) graphs capture the valuable evolution of real-world systems, from the continuously evolving patterns of social interactions and genetic pathways to the dynamic fluctuations of economic forces. Detecting communities for such evolving networks poses unique challenges. Detecting and analyzing the evolution of communities within dynamic graphs unlocks valuable insights into the underlying structural and temporal patterns of real-world systems. However, the sheer volume of modern graph data and the inherent complexity of the temporal dimension pose significant challenges to scalable community detection algorithms. Addressing this gap, our work explores the limited landscape of scalable distributed-memory parallel methods specifically designed for dynamic network community detection. We propose a novel parallel algorithm, DyG-DPCD (Dynamic Graph Distributed Parallel Community Detection), to detect communities in dynamic networks using the Message Passing Interface (MPI) framework. We present a vertex-centric approach, allowing us to detect communities through local optimization. Furthermore, we enhance our baseline algorithm by incorporating three heuristics, which improve the algorithm’s performance significantly while maintaining the quality of the solutions. We demonstrate the efficiency of our algorithm by experimenting on several real-world large-scale networks with hundreds of millions of edges spanning diverse domains. Notably, DyG-DPCD achieves speedups between 25× and 30× for large networks that we experimented on using NERSC compute nodes. In conclusion, our algorithm outperforms the STINGER parallel re-agglomeration algorithm by 30×.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2011

Introduction of Parallel GPGPU Acceleration Algorithms for the Solution of Radiative Transfer

General-purpose computing on graphics processing units (GPGPU) is a recent technique that allows the parallel graphics processing unit (GPU) to accelerate calculations performed sequentially by the central processing unit (CPU). To introduce GPGPU to radiative transfer, the Gauss-Seidel solution of the well-known expressions for 1-D and 3-D homogeneous, isotropic media is selected as a test case. Different algorithms are introduced to balance memory and GPU-CPU communication, critical aspects of GPGPU. Results show that speed-ups of one to two orders of magnitude are obtained when compared to sequential solutions. The underlying value of GPGPU is its potential extension in radiative solvers (e.g., Monte Carlo, discrete ordinates) at a minimal learning curve.

Godoy, William F.↗

DOE OSTI2022

Xyce(™) Parallel Electronic Simulator v.7.5

The Xyce Parallel Electronic Simulator simulates electronic circuit behavior in DC, AC, HB, MPDE and transient mode using standard analog (DAE) and/or device (PDE) device models including several age and radiation aware devices. It supports a variety of computing platforms (both serial and parallel) computers. Lastly, it uses a variety of modern solution algorithms dynamic parallel load-balancing and iterative solvers.! ! Xyce is primarily used to simulate the voltage and current behavior of a circuit network (a network of electronic devices connected via a conductive network). As a tool, it is mainly used for the design and analysis of electronic circuits.! ! Kirchoff's conservation laws are enforced over a network using modified nodal analysis. This results in a set of differential algebraic equations (DAEs). The resulting nonlinear problem is solved iteratively using a fully coupled Newton method, which in turn results in a linear system that is solved by either a standard sparse-direct solver or iteratively using Trilinos linear solver packages, also developed at Sandia National Laboratories.

Source record↗

DOE OSTI2017

Xyce

Thomquist, Heidi K.↗

NASA NTRS1993

Linear Static Structural and Vibration Analysis on High-Performance Computers

Parallel computers offer the opportunity to significantly reduce the computation time necessary to analyze large-scale aerospace structures. This paper presents algorithms developed for and implemented on a massively-parallel computers hereafter referred to as Scalable High Performance Computers (SHPC) for the most computationally intensive tasks involved in structural analysis, namely, generation and assembly of system matrices, solution of systems of equations and calculation of the eigenvalues and eigenvectors. Results on SHPC are presented for large-scale structural problems (i.e. Models of high speed civil transport). The goal of this research is to develop new efficient technique which extend structural analysis to SHPC and make large-scale structural analyses tractable.

Baddourah, Majdi↗

NASA NTRS1991

Parallel algorithms for placement and routing in VLSI design

The computational requirements for high quality synthesis, analysis, and verification of very large scale integration (VLSI) designs have rapidly increased with the fast growing complexity of these designs. Research in the past has focused on the development of heuristic algorithms, special purpose hardware accelerators, or parallel algorithms for the numerous design tasks to decrease the time required for solution. Two new parallel algorithms are proposed for two VLSI synthesis tasks, standard cell placement and global routing. The first algorithm, a parallel algorithm for global routing, uses hierarchical techniques to decompose the routing problem into independent routing subproblems that are solved in parallel. Results are then presented which compare the routing quality to the results of other published global routers and which evaluate the speedups attained. The second algorithm, a parallel algorithm for cell placement and global routing, hierarchically integrates a quadrisection placement algorithm, a bisection placement algorithm, and the previous global routing algorithm. Unique partitioning techniques are used to decompose the various stages of the algorithm into independent tasks which can be evaluated in parallel. Finally, results are presented which evaluate the various algorithm alternatives and compare the algorithm performance to other placement programs. Measurements are presented on the parallel speedups available.

Brouwer, Randall Jay↗

DOE OSTI2020

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1974

On the efficient computation of recurrence relations

A new parallel algorithm for the solution of a general linear recurrence is described. Its relation to the work of Kogge and Stone is discussed.

Heller, D. E.↗

DOE OSTI2021

A Computationally Improved Heuristic Algorithm for Transmission Switching Using Line Flow Thresholds for Load Shed Reduction

We present a computationally improved heuristic algorithm for transmission switching (TS) to recover load shed. Research from the past showed that changing power system topology may control power flows and remove line congestion. Hence, TS may reduce the required load shed. One of the main challenges is to find a potential TS candidate in a suitable time. Here, we propose a novel heuristic method that is capable of finding the potential TS candidate faster than existing algorithms in literature. The proposed method is compatible with both the AC and DC optimal power flows (OPF). Three metrics are used to compare the proposed algorithm with the state-of-the-art from literature to show the speedup and accuracy achieved. The proposed method is implemented on the IEEE 30-bus system, PEGASE 89-bus system, IEEE 118-bus system, and Polish 2383- bus system. The results on the large-scale Polish 2383-bus system shows that the proposed algorithm is scalable to large real-world systems. Parallel computing is implemented to further improve the computational performance of the proposed algorithm.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2000

Parallel CE/SE Computations via Domain Decomposition

This paper describes the parallelization strategy and achieved parallel efficiency of an explicit time-marching algorithm for solving conservation laws. The Space-Time Conservation Element and Solution Element (CE/SE) algorithm for solving the 2D and 3D Euler equations is parallelized with the aid of domain decomposition. The parallel efficiency of the resultant algorithm on a Silicon Graphics Origin 2000 parallel computer is checked.

Himansu, Ananda↗

DOE OSTI2017

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach and paper, the theoretical modeling and scaling laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. Finally, these two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.

36 MATERIALS SCIENCE↗

NASA NTRS1985

Reordering computations for parallel execution

The computations are reordered in the SOR algorithm to maintain the same asymptotic rate of convergence as the rowwise ordering to obtain parallelism at different levels. A parallel program is written to illustrate these ideas and actual machines for implementation of this program are discussed.

Adams, L.↗