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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Parallel Programming Models and Systems for High Performance Computing. In: Emerging Research in Cloud Distributed Computing Systems

A parallel programming model is an abstraction of a parallel system that allows expression of both algorithms and shared data structures. To accommodate the diversity in parallel system architectures and user requirements, there are a variety of programming models including the models providing a shared memory view or a distributed memory view of the system. The programming models are implemented as libraries, language extensions, or compiler directives. This chapter provides a discussion on programming models and its implementations aimed at application developers, system software researchers, and hardware architects. The first part provides an overview of the programming models. The second part is an in-depth discussion on high-performance networking interface to implement the programming model. The last part of the chapter discusses implementation of a programming model with a case study. Each part of the chapter concludes with a discussion on current research trends and its impact on future architectures.

Venkata, Manjunath Gorentia↗
DOE OSTI2024

VAN-DAMME: GPU-accelerated and symmetry-assisted quantum optimal control of multi-qubit systems

We present an open-source software package, VAN-DAMME (Versatile Approaches to Numerically Design, Accelerate, and Manipulate Magnetic Excitations), for massively-parallelized quantum optimal control (QOC) calculations of multi-qubit systems. To enable large QOC calculations, the VAN-DAMME software package utilizes symmetry-based techniques with custom GPU-enhanced algorithms. This combined approach allows for the simultaneous computation of hundreds of matrix exponential propagators that efficiently leverage the intra-GPU parallelism found in high-performance GPUs. In addition, to maximize the computational efficiency of the VAN-DAMME code, we carried out several extensive tests on data layout, computational complexity, memory requirements, and performance. These extensive analyses allowed us to develop computationally efficient approaches for evaluating complex-valued matrix exponential propagators based on Padé approximants. To assess the computational performance of our GPU-accelerated VAN-DAMME code, we carried out QOC calculations of systems containing 10 - 15 qubits, which showed that our GPU implementation is 18.4× faster than the corresponding CPU implementation. Our GPU-accelerated enhancements allow efficient calculations of multi-qubit systems, which can be used for the efficient implementation of QOC applications across multiple domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

ParNCL and ParGAL: Data-parallel Tools for Postprocessing of Large-scale Earth Science Data

Earth science high-performance applications often require extensive analysis of their output in order to complete the scien- tific goals or produce a visual image or animation. Often this analysis cannot be done in situ because it requires calculating time-series statistics from state sampled over the entire length of the run or analyzing the relationship between similar time series from previous simulations or observations. Many of the tools used for this postprocessing are not themselves high- performance applications, but the new Parallel Gridded Analysis Library (ParGAL) provides high-performance data-parallel versions of several common analysis algorithms for data from a structured or unstructured grid simulation. The library builds on several scalable systems, including the Mesh Oriented DataBase (MOAB), a library for representing mesh data that sup- ports structured, unstructured finite element, and polyhedral grids; the Parallel-NetCDF (PNetCDF) library; and Intrepid, an extensible library for computing operators (such as gradient, curl, and divergence) acting on discretized fields. We have used ParGAL to implement a parallel version of the NCAR Command Language (NCL) a scripting language widely used in the climate community for analysis and visualization. The data-parallel algorithms in ParGAL/ParNCL are both higher performing and more flexible than their serial counterparts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Virtual Time III, Part 2: Combining Conservative and Optimistic Synchronization

This is Part 2 of a trio of works intended to provide a unifying framework in which conservative and optimistic synchronization for parallel discrete event simulations can be freely and transparently combined in the same logical process on an event-by-event basis. Here, in this article, we continue the outline of an approach called Unified Virtual Time (UVT) that was introduced in Part 1, showing in detail via two extended examples how conservative synchronization can be refactored and combined with optimistic synchronization in the UVT framework. We describe UVT versions of both a basic time windowing algorithm called Unified Simple Time Windows and a refactored version of the Chandy-Misra-Bryant Null Message algorithm called Unified CMB.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Computational design and analysis of modular cells for large libraries of exchangeable product synthesis modules

Microbial metabolism can be harnessed to produce a large library of useful chemicals from renewable resources such as plant biomass. However, it is laborious and expensive to create microbial biocatalysts to produce each new product. To tackle this challenge, we have recently developed modular cell (ModCell) design principles that enable rapid generation of production strains by assembling a modular (chassis) cell with exchangeable production modules to achieve overproduction of target molecules. Previous computational ModCell design methods are limited to analyze small libraries of around 20 products. In this study, we developed a new computational method, named ModCell-HPC, that can design modular cells for large libraries with hundreds of products with a highly-parallel and multi-objective evolutionary algorithm and enable us to elucidate modular design properties. We demonstrated ModCell-HPC to design Escherichia coli modular cells towards a library of 161 endogenous production modules. From these simulations, we identified E. coli modular cells with few genetic manipulations that can produce dozens of molecules in a growth-coupled manner with different types of fermentable sugars. These designs revealed key genetic manipulations at the chassis and module levels to accomplish versatile modular cells, involving not only in the removal of major by-products but also modification of branch points in the central metabolism. We further found that the effect of various sugar degradation on redox metabolism results in lower compatibility between a modular cell and production modules for growth on pentoses than hexoses. To better characterize the degree of compatibility, we developed a method to calculate the minimal set cover, identifying that only three modular cells are all needed to couple with up 85 compatible production modules. By determining the unknown compatibility contribution metric, we further elucidated the design features that allow an existing modular cell to be re-purposed towards production of new molecules. Altogether, ModCell-HPC is a useful tool for understanding modularity of biological systems and guiding more efficient and generalizable design of modular cells that help reduce research and development cost in biocatalysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Distributed non-negative matrix factorization with determination of the number of latent features

The holistic analysis and understanding of the latent (that is, not directly observable) variables and patterns buried in large datasets is crucial for data-driven science, decision making and emergency response. Such exploratory analyses require devising unsupervised learning methods for data mining and extraction of the latent features, and non-negative matrix factorization (NMF) is one of the prominent such methods. NMF is based on compute-intense non-convex constrained minimization, which, for large datasets requires fast and distributed algorithms. However, current parallel implementations of NMF fail to estimate the number of latent features. In practice, identifying these features is both difficult and significant for pattern recognition and latent feature analysis, especially for large dense matrices. Here, we introduce a distributed NMF algorithm coupled with distributed custom clustering followed by a stability analysis on dense data, which we call DnMFk, to determine the number of latent variables. The results on synthetic data and the classical Swimmer data set demonstrate the accuracy of model determination while scaling nearly linearly across multiple processors for large data. Further, we employ DnMFk to determine the number of hidden features from a terabyte matrix.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Balanced Coloring for Parallel Computing Applications

Graph coloring is used to identify subsets of independent tasks in parallel scientific computing applications. Traditional coloring heuristics aim to reduce the number of colors used as that number also corresponds to the number of parallel steps in the application. However, if the color classes produced have a skew in their sizes, utilization of hardware resources becomes inefficient, especially for the smaller color classes. Equitable coloring is a theoretical formulation of coloring that guarantees a perfect balance among color classes, and its practical relaxation is referred to as balanced coloring. In this paper, we revisit the problem of balanced coloring in the context of parallel computing. The goal is to achieve a balanced coloring of an input graph without increasing the number of colors that an algorithm oblivious to balance would have used. We propose and study multiple heuristics that aim to achieve such a balanced coloring, present parallelization approaches for multi-core and manycore architectures, and cross-evaluate their effectiveness with respect to the quality of balance achieved and performance. Furthermore, we study the impact of the proposed balanced coloring heuristics on a concrete application - viz. parallel community detection, which is an example of an irregular application. The thorough treatment of balanced coloring presented in this paper from algorithms to application is expected to serve as a valuable resource to parallel application developers who seek to improve parallel performance of their applications using coloring.

Balanced coloring, Tilera manycore architecture, c↗
DOE OSTI2023

LCA

The Locally Competitive Algorithm (LCA) is a dynamical sparse solver that uses only local computations, allowing for massively parallel implementations on compatible neuromorphic architectures such as Intel's Loihi research chip. In this invention, we show how unsupervised dictionary learning with spiking LCA can be implemented on GPUs and Intel's Loihi research chip.

Parpart, Gavin↗
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↗
DOE OSTI2019

Efficient Distributed Optimization of Wind Farms Using Proximal Primal-Dual Algorithms: Preprint

This paper presents a distributed approach to perform real-time optimization of large wind farms. Wind turbines in a wind farm typically operate individually to maximize their own performance regardless of the impact of aerodynamic interactions on neighboring turbines. This paper optimizes the overall power produced by a wind farm by formulating and solving a nonconvex optimization problem where the yaw angles are optimized to allow some turbines to operate in misaligned conditions and shape the aerodynamic interactions in a favorable way. The solution of the nonconvex smooth problem is tackled using a proximal primal-dual gradient method, which provably identifies a first-order stationary solution in a global sublinear manner. By adding auxiliary optimization variables for every pair of turbines that are coupled aerodynamically and properly adding consensus constraints into the underlying problem, a distributed algorithm with turbine-to-turbine message passing is obtained; this allows for turbines to be optimized in parallel using local information rather than information from the whole wind farm. This algorithm is computationally light, as it involves closed-form updates. This approach is demonstrated on a large wind farm with 60 turbines. The results indicate that similar performance can be achieved as with finite-difference gradient-based optimization at a fraction of the computational time and thus approach real-time control/optimization.

17 WIND ENERGY↗
DOE OSTI2019

Efficient Distributed Optimization of Wind Farms Using Proximal Primal-Dual Algorithms

This paper presents a distributed approach to performing real-time optimization of large wind farms. Wind turbines in a wind farm typically operate individually to maximize their own performance regardless of the impact of aerodynamic interactions on neighboring turbines. This paper optimizes the overall power produced by a wind farm by formulating and solving a nonconvex optimization problem where the yaw angles are optimized to allow some turbines to operate in misaligned conditions and shape the aerodynamic interactions in a favorable way. The solution of the nonconvex smooth problem is tackled using a proximal primal-dual gradient method, which provably identifies a first-order stationary solution in a global sublinear manner. By adding auxiliary optimization variables for every pair of turbines that are coupled aerodynamically, and properly adding consensus constraints into the underlying problem, a distributed algorithm with turbine-to-turbine message passing is obtained; this allows for turbines to be optimized in parallel using local information rather than information from the whole wind farm. This algorithm is computationally light, as it involves closed-form updates. This approach is demonstrated on a large wind farm with 60 turbines. The results indicate that similar performance can be achieved as with finite-difference gradient-based optimization at a fraction of the computational time and thus approaching real-time control/optimization.

17 WIND ENERGY↗
DOE OSTI2018

A non-intrusive parallel-in-time approach for simultaneous optimization with unsteady PDEs

This paper presents a non-intrusive framework for integrating existing unsteady partial differential equation (PDE) solvers into a parallel-in-time simultaneous optimization algorithm. The time-parallelization is provided by the non-intrusive software library XBraid [Parallel multigrid in time, software available at http://llnl.gov/casc/xbraid], which applies an iterative multigrid reduction technique to the time domain of existing time-marching schemes for solving unsteady PDEs. Its general user-interface has been extended in [S. Günther, N.R. Gauger, and J.B. Schroder, A non-intrusive parallel-in-time adjoint solver with the XBraid library, Comput. Vis. Sci. 19 (2018), pp. 85–95. Available at arXiv, math.OC/1705.00663] for computing adjoint sensitivities such that gradients of output quantities with respect to design changes can be computed parallel-in-time alongside with the primal PDE solution. In this paper, the primal and adjoint XBraid iterations are embedded into a simultaneous optimization framework, namely the One-shot method. In this method, design updates towards optimality are employed after each state and adjoint update such that optimality and feasibility of the design and the PDE solution are reached simultaneously. Finally, the time-parallel optimization method is validated on an advection-dominated flow control problem which shows significant speedup over a classical time-serial optimization algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Heterogenous Acceleration for Linear Algebra in Multi-coprocessor Environments

We present an efficient and scalable programming model for the development of linear algebra in heterogeneous multi-coprocessor environments. The model incorporates some of the current best design and implementation practices for the heterogeneous acceleration of dense linear algebra (DLA). Examples are given as the basis for solving linear systems' algorithms - the LU, QR, and Cholesky factorizations. To generate the extreme level of parallelism needed for the efficient use of coprocessors, algorithms of interest are redesigned and then split into well-chosen computational tasks. The tasks execution is scheduled over the computational components of a hybrid system of multi-core CPUs and coprocessors using a light-weight runtime system. The use of lightweight runtime systems keeps scheduling overhead low, while enabling the expression of parallelism through otherwise sequential code. This simplifies the development efforts and allows the exploration of the unique strengths of the various hardware components.

Luszczek, Piotr R↗
DOE OSTI2023

HBMax: Optimizing Memory Efficiency for Parallel Influence Maximization on Multicore Architectures

The goal of influence maximization is to select k most-influential vertices or seeds in a network, where influence is defined by a given diffusion process. The problem has a number of important applications such as viral marketing, information spread, and epidemic control. Although computing optimal seed set is NP-Hard, due to the submodular nature of the problem efficient approximation algorithms exist. However, even state-of-the-art parallel implementations are limited by a sampling step that incurs large memory footprints. This in turn limits the problem size reach and approximation quality. In this work, we study the memory footprint of the sampling process collecting reverse reachability information in the IMM algorithm over large real-world social networks. We present an adaptive and memory-efficient optimization approach for a state-of-the-art multi-threaded parallel influence maximization algorithm. Our approach,HuffMax, uses a portion of the reverse reachable (RR) sets collected by the algorithm to learn the characteristics of the graph. Then, it compresses the intermediate reverse reachability information with Huffman coding, and queries directly on the compressed data to preserve the memory savings obtained through compression. We also propose an efficient sampling strategy based on the distribution of RR sets, which can further reduce the computation time for typical social networks with long-tail distributions. Considering a NUMA architecture, we scale up our solution on 128-core CPUs and reduce the memory footprint by up to 45.7% with negligible time overhead (or even faster) and without perceivable loss of accuracy.

Chen, Xinyu↗
DOE OSTI2015

Modeling Rare Events in High Dimensional Stochastics Systems

The main issue addressed in this note is the study of an algorithm to accelerate the computation of kinetic rates in the context of molecular dynamics(MD). It is based on parallel simulations of short-time trajectories and its main components are: a decomposition of phase space into macrostates or cells, a resampling procedure that ensures that the number of parallel replicas (MD simulations) in each macro-state remains constant, the use of multiple populations (colored replicas) to compute multiple rates (e.g., forward and backward rates) in one simulation. The method leads to enhancing the sampling of macro-states associated to the transition states, since in traditional MD these are likely to be depleted even after short-time simulations. By allowing parallel replicas to carry different probabilistic weights, the number of replicas within each macro-state can be maintained constant without introducing any bias. The empirical variance of the estimated reaction rate, defined as a probability flux, is expectedly diminished. This note is a first attempt towards a better mathematical and numerical understanding of this method. It provides first a mathematical formalization of the notion of colors. Then, the link between this algorithm and a set of closely related methods having been proposed in the literature within the past few years is discussed. Lastly, numerical results are provided that illustrate the efficiency of the method.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

High performance graphics processor based computed tomography reconstruction algorithms for nuclear and other large scale applications.

The goal of this work is to develop a fast computed tomography (CT) reconstruction algorithm based on graphics processing units (GPU) that achieves significant improvement over traditional central processing unit (CPU) based implementations. The main challenge in developing a CT algorithm that is capable of handling very large datasets is parallelizing the algorithm in such a way that data transfer does not hinder performance of the reconstruction algorithm. General Purpose Graphics Processing (GPGPU) is a new technology that the Science and Technology (S&T) community is starting to adopt in many fields where CPU-based computing is the norm. GPGPU programming requires a new approach to algorithm development that utilizes massively multi-threaded environments. Multi-threaded algorithms in general are difficult to optimize since performance bottlenecks occur that are non-existent in single-threaded algorithms such as memory latencies. If an efficient GPU-based CT reconstruction algorithm can be developed; computational times could be improved by a factor of 20. Additionally, cost benefits will be realized as commodity graphics hardware could potentially replace expensive supercomputers and high-end workstations. This project will take advantage of the CUDA programming environment and attempt to parallelize the task in such a way that multiple slices of the reconstruction volume are computed simultaneously. This work will also take advantage of the GPU memory by utilizing asynchronous memory transfers, GPU texture memory, and (when possible) pinned host memory so that the memory transfer bottleneck inherent to GPGPU is amortized. Additionally, this work will take advantage of GPU-specific hardware (i.e. fast texture memory, pixel-pipelines, hardware interpolators, and varying memory hierarchy) that will allow for additional performance improvements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A cloud computing approach to massively-parallel distributed stochastic optimization with application to geomechanical reservoir characterization

Many search strategies used to optimize parameters during hydrologic model calibration are inherently limited in that simulations must be performed sequentially in order for the algorithm to converge. As a result, the overall time required to reach a solution increases linearly with the number of steps necessary. In contrast, sampling strategies that attempt to approximate the posterior distribution of the parameters do not require the model simulations to be run in sequence and therefore invite the use of a massively parallel approach across heterogeneous computing environments. We apply a cloud computing methodology to this problem where a head node running on Amazon Web Services continuously produces candidate models that are distributed to arbitrary compute environments to run the simulation, in our case Clemson’s Palmetto cluster computer. Thus the time required to obtain a sufficient number of samples to produce an adequate approximation of the posterior distribution of the parameters is limited by the number of available compute sites. Monte Carlo sampling of the posterior space would be duplicative and inefficient, thus we combine Latin hypercube methods with genetic algorithms to ensure that no large regions of the parameter space are left unexplored, and that high probability regions are investigated thoroughly. We independently assess the fit to different types of data sets without the need to construct a single objective function. Sets of Pareto optimal models are particularly valuable when the quality and information content of data is poorly known or conceptual model errors exist in our simulation. We illustrate our approach for a problem where in situ strain data are used to calibrate the parameters of an oil reservoir in the Avant oil field in Oklahoma. We use well injection and shut-in to stress a deep (500m) confined formation, and observe the geomechanical response using borehole strainmeters installed in the shallow subsurface (30m). These data were then used to calibrate the poroelastic properties of the reservoir and caprock along with the geometry of an elliptic channel associated with the formation. Using our approach we are able to identify issues with model error as well as substantial tradeoffs that occur within the parameters.

inversion, stochastic, geomechanics, poroelastic, ↗