Search NASA⌕ Search

SEARCH · Search NASA

Results for “Parallelization efficiency”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Short-Wave Infrared Upconverting Nanoparticles

Optical technologies enable real-time, noninvasive analysis of complex systems but are limited to discrete regions of the optical spectrum. While wavelengths in the short-wave infrared (SWIR) window (typically, 1700-3000 nm) should enable deep subsurface penetration and reduced photodamage, there are few luminescent probes that can be excited in this region. Here, we report the discovery of lanthanide-based upconverting nanoparticles (UCNPs) that efficiently convert 1740 or 1950 nm excitation to wavelengths compatible with conventional silicon detectors. Screening of Ln3+ ion combinations by differential rate equation modeling identifies Ho3+/Tm3+ or Tm3+ dopants with strong visible or NIR-I emission following SWIR excitation. Experimental upconverted photoluminescence excitation (U-PLE) spectra find that 10% Tm3+-doped NaYF4 core/shell UCNPs have the strongest 800 nm emission from SWIR wavelengths, while UCNPs with an added 2% or 10% Ho3+ show the strongest red emission when excited at 1740 or 1950 nm. Mechanistic modeling shows that addition of a low percentage of Ho3+ to Tm3+-doped UCNPs shifts their emission from 800 to 652 nm by acting as a hub of efficient SWIR energy acceptance and redistribution up to visible emission manifolds. Parallel experimental and computational analysis shows rate equation models are able to predict compositions for specific wavelengths of both excitation and emission. These SWIR-responsive probes open a new IR bioimaging window, and are responsive at wavelengths important for vision technologies.

Qi, Xiao↗
DOE OSTI2011

Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm

Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational ansatz in electronic structure, more sophisticated wave functions are critical to ascertaining new physics. One such wave function is the multi-Slater-Jastrow wave function which consists of a Jastrow function multiplied by the sum of Slater determinants. In this paper we describe a method for working with these wave functions in QMC codes that is easy to implement, efficient both in computational speed as well as memory, and easily parallelized. The computational cost scales quadratically with particle number making this scaling no worse than the single determinant case and linear with the total number of excitations. Additionally, we implement this method and use it to compute the ground state energy of a water molecule.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Robust inverse scattering full waveform seismic tomography for imaging complex structure

Seismic tomography becomes important tool recently for imaging complex subsurface. It is well known that imaging complex rich fault zone is difficult. In this paper, The application of time domain inverse scattering wave tomography to image the complex fault zone would be shown on this paper, especially an efficient time domain inverse scattering tomography and their run in cluster parallel computer which has been developed. This algorithm is purely based on scattering theory through solving Lippmann Schwienger integral by using Born's approximation. In this paper, it is shown the robustness of this algorithm especially in avoiding the inversion trapped in local minimum to reach global minimum. A large data are solved by windowing and blocking technique of memory as well as computation. Parameter of windowing computation is based on shot gather's aperture. This windowing technique reduces memory as well as computation significantly. This parallel algorithm is done by means cluster system of 120 processors from 20 nodes of AMD Phenom II. Benchmarking of this algorithm is done by means Marmoussi model which can be representative of complex rich fault area. It is shown that the proposed method can image clearly the rich fault and complex zone in Marmoussi model even though the initial model is quite far from the true model. Therefore, this method can be as one of solution to image the very complex mode.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

A study of potential energy curves from the model space quantum Monte Carlo method

We report on the first application of the model space quantum Monte Carlo (MSQMC) to potential energy curves (PECs) for the excited states of C{sub 2}, N{sub 2}, and O{sub 2} to validate the applicability of the method. A parallel MSQMC code is implemented with the initiator approximation to enable efficient sampling. The PECs of MSQMC for various excited and ionized states are compared with those from the Rydberg-Klein-Rees and full configuration interaction methods. The results indicate the usefulness of MSQMC for precise PECs in a wide range obviating problems concerning quasi-degeneracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Roadmap on electronic structure codes in the exascale era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of surface attractive strength on structural transitions of a confined HP lattice protein

We investigate the influence of surface attractive strength on structural transitions of a hydrophobic-polar (HP) lattice protein confined in a slit formed by two parallel, attractive walls. We apply Wang-Landau sampling together with efficient Monte Carlo updates to estimate the density of states of the system. The conformational transitions, namely, the debridging process and hydrophobic core formation, can be identified by analyzing the specific heat together with several structural observables, such as the numbers of surface contacts, the number of hydrophobic pairs, and radii of gyration in different directions. As temperature decreases, we find that the occurrence of the debridging process is conditional depending on the surface attractive strength. This, in turn, affects the nature of the hydrophobic core formation that takes place at a lower temperature. We illustrate these observations with the aid of a HP protein chain with 48 monomers.

Pattanasiri, Busara↗
DOE OSTI2014

THE NONLINEAR AND NONLOCAL LINK BETWEEN MACROSCOPIC ALFVÉNIC AND MICROSCOPIC ELECTROSTATIC SCALES IN THE SOLAR WIND

The local heating of the solar-wind gas during its expansion represents one of the most intriguing problems in space plasma physics and is at present the subject of a relevant scientific effort. The possible mechanisms that could account for local heat production in the interplanetary medium are most likely related to the turbulent character of the solar-wind plasma. Nowadays, many observational and numerical analyses are devoted to the identification of fluctuation channels along which energy is carried from large to short wavelengths during the development of the turbulent cascade; these fluctuation channels establish the link between macroscopic and microscopic scales. In this Letter, by means of a quantitative comparison between in situ measurements in the solar wind from the STEREO spacecraft and numerical results from kinetic simulations, we identify an electrostatic channel of fluctuations that develops along the turbulent cascade in a direction parallel to the ambient magnetic field. This channel appears to be efficient in transferring the energy from large Alfvénic to short electrostatic acoustic-like scales up to a range of wavelengths where it can finally be turned into heat, even when the electron to proton temperature ratio is of the order of unity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Gradient-Based Multi-Area Distribution System State Estimation

The increasing distributed and renewable energy resources and controllable devices in distribution systems make fast distribution system state estimation (DSSE) crucial in system monitoring and control. We consider a large multi-phase distribution system and formulate DSSE as a weighted least squares (WLS) problem. We divide the large distribution system into smaller areas of subtree structure, and by jointly exploring the linearized power flow model and the network topology, we propose a gradient-based multi-area algorithm to exactly and efficiently solve the WLS problem. The proposed algorithm enables distributed and parallel computation of the state estimation problem without compromising any performance. Numerical results on a 4,521-node test feeder show that the designed algorithm features fast convergence and accurate estimation results. Comparison with traditional Gauss-Newton method shows that the proposed method has much better performance in distribution systems with a limited amount of reliable measurement. The real-time implementation of the algorithm tracks time-varying system states with high accuracy.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2014

FTP 100: An Ultra-High Speed Data Transfer Service Over Next Generation 100 Gigabit Per Second Network

Data-intensive applications, including high energy and nuclear physics, astrophysics, climate modeling, nano-scale materials science, genomics, and financing, are expected to generate exabytes of data over the coming years, which must be transferred, visualized, and analyzed by geographically distributed teams of users. High-performance network capabilities must be available to these users at the application level in a transparent, virtualized manner. Moreover, the application users must have the capability to move large datasets from local and remote locations across network environments to their home institutions. To solve these challenges, the main goal of our project is to design and evaluate high-performance data transfer software to support various data-intensive applications. First, we have designed a middleware software that provides access to Remote Direct Memory Access (RDMA) functionalities. This middleware integrates network access, memory management and multitasking in its core design. We address a number of issues related to its efficient implementation, for instance, explicit buffer management and memory registration, and parallelization of RDMA operations, which are vital to delivering the benefit of RDMA to the applications. Built on top of this middleware, an implementation and experimental evaluation of the RDMA-based FTP software, RFTP, is described and evaluated. This application has been implemented by our team to exploit the full capabilities of advanced RDMA mechanisms for ultra-high speed bulk data transfer applications on Energy Sciences Network (ESnet). Second, we designed our data transfer software to optimize TCP/IP based data transfer performance such that RFTP can be fully compatible with today’s Internet. Our kernel optimization techniques with Linux system calls sendfile and splice, can reduce data copy cost. In this report, we summarize the technical challenges of our project, the primary software design methods, the major project milestones achieved, as well as the testbed evaluation work and demonstrations during our project life time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Reverse Computation for Rollback-based Fault Tolerance in Large Parallel Systems

Reverse computation is presented here as an important future direction in addressing the challenge of fault tolerant execution on very large cluster platforms for parallel computing. As the scale of parallel jobs increases, traditional checkpointing approaches suffer scalability problems ranging from computational slowdowns to high congestion at the persistent stores for checkpoints. Reverse computation can overcome such problems and is also better suited for parallel computing on newer architectures with smaller, cheaper or energy-efficient memories and file systems. Initial evidence for the feasibility of reverse computation in large systems is presented with detailed performance data from a particle simulation scaling to 65,536 processor cores and 950 accelerators (GPUs). Reverse computation is observed to deliver very large gains relative to checkpointing schemes when nodes rely on their host processors/memory to tolerate faults at their accelerators. A comparison between reverse computation and checkpointing with measurements such as cache miss ratios, TLB misses and memory usage indicates that reverse computation is hard to ignore as a future alternative to be pursued in emerging architectures.

Perumalla, Kalyan S↗
DOE OSTI2014

Pole EXpansion and Selected Inversion (PEXSI)

The Pole EXpansion and Selected Inversion method (PEXSI) is a fast method for evaluating certain selected elements of a matrix function. PEXSI is highly scalable on distributed memory parallel machines. For sparse matrices, the PEXSI method can be more efficient than the widely used diagonalization method for evaluating matrix functions, especially when a relatively large number of eigenpairs are needed to be computed in the diagonalization methond

Source record↗
DOE OSTI2021

Improving scalability of electronic structure code for molecular simulations in the presence of environment

A scalable density functional electronic code with Gaussian basis set, called UTEP-NRLMOL, is developed to perform simulations of molecular systems in the presence of the environment with particular attention to the memory requirements. In the electronic structure calculations, the memory and computation time are proportional to the number of atoms. Memory requirements for density functional calculations scale as N*N, where N is the number of atoms. While the recent advances in HPC offer platforms with large numbers of cores, the limited amount of memory available on a given node and poor scalability of the electronic structure codes hinder their efficient usage of these platforms. We have introduced new scaling and parallelization paradigms using MPI-3 shared-memory functionality combined with usage of sparse algebra and storage of matrices in sparse format. This extends the range of applicability of the UTEP-NRLMOL code to large systems over 10,000 atoms, or using up to 67,000 basis functions, and making use of HPC architectures using over 6,000 processors utilizing all available cores. We have also interfaced code with effective fragment potential and polarizable continuum model libraries. The code was used in simulations of several applications which are published in reputed scientific journals.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Development of a pixelated GSO gamma camera system with tungsten parallel hole collimator for single photon imaging

Purpose: In small animal imaging using a single photon emitting radionuclide, a high resolution gamma camera is required. Recently, position sensitive photomultiplier tubes (PSPMTs) with high quantum efficiency have been developed. By combining these with nonhygroscopic scintillators with a relatively low light output, a high resolution gamma camera can become useful for low energy gamma photons. Therefore, the authors developed a gamma camera by combining a pixelated Ce-doped Gd{sub 2}SiO{sub 5} (GSO) block with a high quantum efficiency PSPMT. Methods: GSO was selected for the scintillator, because it is not hygroscopic and does not contain any natural radioactivity. An array of 1.9 mm x 1.9 mm x 7 mm individual GSO crystal elements was constructed. These GSOs were combined with a 0.1-mm thick reflector to form a 22 x 22 matrix and optically coupled to a high quantum efficiency PSPMT (H8500C-100 MOD8). The GSO gamma camera was encased in a tungsten gamma-ray shield with tungsten pixelated parallel hole collimator, and the basic performance was measured for Co-57 gamma photons (122 keV). Results: In a two-dimensional position histogram, all pixels were clearly resolved. The energy resolution was {approx}15% FWHM. With the 20-mm thick tungsten pixelated collimator, the spatial resolution was 4.4-mm FWHM 40 mm from the collimator surface, and the sensitivity was {approx}0.05%. Phantom and small animal images were successfully obtained with our developed gamma camera. Conclusions: These results confirmed that the developed pixelated GSO gamma camera has potential as an effective instrument for low energy gamma photon imaging.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Energy-Efficient Cruise Control Using Optimal Control for a Hybrid Electric Vehicle

Increasing connectivity in passenger vehicles provides for a large amount of look-ahead information about driving conditions. An intelligent control algorithm is presented that takes advantage of this information to obtain the operation strategy for the powertrain of a parallel hybrid electric vehicle, in an uncongested highway cruising situation. In order to guarantee sufficient computational efficiency to meet future online requirements, the algorithm is based on Pontryagin’s Minimum Principle. The whole driving/operation strategy is composed of a series of solutions to the optimal control sub-problem for each separate route segment. The control sequence computed offline is then evaluated in Autonomie. The simulation result shows 6% fuel savings compared to a baseline rule-based controller with no speed optimization.

Shen, Daliang↗
DOE OSTI2011

Curved Mesh Correction And Adaptation Tool to Improve COMPASS Electromagnetic Analyses

SLAC performs large-scale simulations for the next-generation accelerator design using higher-order finite elements. This method requires using valid curved meshes and adaptive mesh refinement in complex 3D curved domains to achieve its fast rate of convergence. ITAPS has developed a procedure to address those mesh requirements to enable petascale electromagnetic accelerator simulations by SLAC. The results demonstrate that those correct valid curvilinear meshes can not only make the simulation more reliable but also improve computational efficiency up to 30%. This paper presents a procedure to track moving adaptive mesh refinement in curved domains. The procedure is capable of generating suitable curvilinear meshes to enable large-scale accelerator simulations. The procedure can generate valid curved meshes with substantially fewer elements to improve the computational efficiency and reliability of the COMPASS electromagnetic analyses. Future work will focus on the scalable parallelization of all steps for petascale simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Robust and efficient overset grid assembly for partitioned unstructured meshes

This paper presents a method to perform efficient and automated Overset Grid Assembly (OGA) on a system of overlapping unstructured meshes in a parallel computing environment where all meshes are partitioned into multiple mesh-blocks and processed on multiple cores. The main task of the overset grid assembler is to identify, in parallel, among all points in the overlapping mesh system, at which points the flow solution should be computed (field points), interpolated (receptor points), or ignored (hole points). Point containment search or donor search, an algorithm to efficiently determine the cell that contains a given point, is the core procedure necessary for accomplishing this task. Donor search is particularly challenging for partitioned unstructured meshes because of the complex irregular boundaries that are often created during partitioning. Another challenge arises because of the large variation in the type of mesh-block overlap and the resulting large load imbalance on multiple processors. Desirable traits for the grid assembly method are efficiency (requiring only a small fraction of the solver time), robustness (correct identification of all point types), and full automation (no user input required other than the mesh system). Additionally, the method should be scalable, which is an important challenge due to the inherent load imbalance. This paper describes a fully-automated grid assembly method, which can use two different donor search algorithms. One is based on the use of auxiliary grids and Exact Inverse Maps (EIM), and the other is based on the use of Alternating Digital Trees (ADT). The EIM method is demonstrated to be more efficient than the ADT method, while retaining robustness. An adaptive load re-balance algorithm is also designed and implemented, which considerably improves the scalability of the method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Efficient Multigrid Reduction-in-Time for Method-of-Lines Discretizations of Linear Advection

Parallel-in-time methods for partial differential equations (PDEs) have been the subject of intense development over recent decades, particularly for diffusion-dominated problems. It has been widely reported in the literature, however, that many of these methods perform quite poorly for advection-dominated problems. In this report we analyze the particular iterative parallel-in-time algorithm of multigrid reduction-in-time (MGRIT) for discretizations of constant-wave-speed linear advection problems. We focus on common method-of-lines discretizations that employ upwind finite differences in space and Runge-Kutta methods in time. Using a convergence framework we developed in previous work, we prove for a subclass of these discretizations that, if using the standard approach of rediscretizing the fine-grid problem on the coarse grid, robust MGRIT convergence with respect to CFL number and coarsening factor is not possible. This poor convergence and non-robustness is caused, at least in part, by an inadequate coarse-grid correction for smooth Fourier modes in space-time known as characteristic components. We propose an alternative coarse-grid operator that provides a better correction of these modes. This coarse-grid operator is related to previous work and uses a semi-Lagrangian discretization combined with an implicitly treated truncation error correction. Theory and numerical experiments show the proposed coarse-grid operator yields fast MGRIT convergence for many of the method-of-lines discretizations considered, including for both implicit and explicit discretizations of high order. Parallel results demonstrate speed-up over sequential time-stepping.

97 MATHEMATICS AND COMPUTING↗