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At least 1,603 records · Page 89

Multiscale high-order/low-order (HOLO) algorithms and applications

We review the state of the art in the formulation, implementation, and performance of so-called high-order/low-order (HOLO) algorithms for challenging multiscale problems. HOLO algorithms attempt to couple one or several high-complexity physical models (the high-order model, HO) with low-complexity ones (the low-order model, LO). The primary goal of HOLO algorithms is to achieve nonlinear convergence between HO and LO components while minimizing memory footprint and managing the computational complexity in a practical manner. Key to the HOLO approach is the use of the LO representations to address temporal stiffness, effectively accelerating the convergence of the HO/LO coupled system. The HOLO approach is broadly underpinned by the concept of nonlinear elimination, which enables segregation of the HO and LO components in ways that can effectively use heterogeneous architectures. The accuracy and efficiency benefits of HOLO algorithms are demonstrated with specific applications to radiation transport, gas dynamics, plasmas (both Eulerian and Lagrangian formulations), and ocean modeling. Across this broad application spectrum, HOLO algorithms achieve significant accuracy improvements at a fraction of the cost compared to conventional approaches. It follows that HOLO algorithms hold significant potential for high-fidelity system scale multiscale simulations leveraging exascale computing.

97 MATHEMATICS AND COMPUTING↗

Grandmaster: Interactive text-based analytics of social media

People use social media resources like Twitter, Facebook, forums etc. to share and discuss various activities or topics. By aggregating topic trends across many individuals using these services, we seek to construct a richer profile of a person’s activities and interests as well as provide a broader context of those activities. This profile may then be used in a variety of ways to understand groups as a collection of interests and affinities and an individual’s participation in those groups. Our approach considers that much of these data will be unstructured, free-form text. By analyzing free-form text directly, we may be able to gain an implicit grouping of individuals with shared interests based on shared conversation, and not on explicit social software linking them. In this paper, we discuss a proof-of-concept application called Grandmaster built to pull short sections of text, a person’s comments or Twitter posts, together by analysis and visualization to allow a gestalt understanding of the full collection of all individuals: how groups are similar and how they differ, based on their text inputs.

97 MATHEMATICS AND COMPUTING↗

UPC Language and Library Specifications (Version 1.3)

UPC is an explicitly parallel extension to the ISO C 99 Standard. UPC follows the partitioned global address space programming model. This document is the formal specification for the UPC language and library syntax and semantics, and supersedes prior specification version 1.2 (LBNL-59208).

97 MATHEMATICS AND COMPUTING↗

Analytical Cost Metrics : Days of Future Past

As we move towards the exascale era, the new architectures must be capable of running the massive computational problems efficiently. Scientists and researchers are continuously investing in tuning the performance of extreme-scale computational problems. These problems arise in almost all areas of computing, ranging from big data analytics, artificial intelligence, search, machine learning, virtual/augmented reality, computer vision, image/signal processing to computational science and bioinformatics. With Moore’s law driving the evolution of hardware platforms towards exascale, the dominant performance metric (time efficiency) has now expanded to also incorporate power/energy efficiency. Therefore the major challenge that we face in computing systems research is: “how to solve massive-scale computational problems in the most time/power/energy efficient manner?”

97 MATHEMATICS AND COMPUTING↗

Solving Unit Commitment Problems with Demand Responsive Loads

This work focuses on using variations of the Frank-Wolfe (FW) algorithm for solving unit commitment problems with high volumes of demand responsive loads on the power grid. We present a formulation of the unit commitment problem with demand responsive loads. We then show through reformulation and relaxations of the problem that variations of the Frank-Wolfe algorithm can be used to determine the time series decisions for the demand responsive loads. We show through computational experiments on the IEEE Reliability Test System that the timeseries of demand responsive load decisions obtained through our approach are near optimal and describe how large-scale parallel implementations of our approach can be highly computationally efficient.

demand response↗

Synergistic Catalysis between Pd and Fe in Gas Phase Hydrodeoxygenation of m-Cresol

In this work, a series of Pd/Fe2O3 catalysts were synthesized, characterized, and evaluated for the hydrodeoxygenation (HDO) of m-cresol. It was found that the addition of Pd remarkably promotes the catalytic activity of Fe while the product distributions resemble that of monometallic Fe catalyst, showing high selectivity towards the production of toluene (C-O cleavage without saturation of aromatic ring and C-C cleavage). Reduced catalysts featured with Pd patches on the top of reduced Fe nanoparticle surface, and the interaction between Pd and Fe was further confirmed using X-ray photoelectron spectroscopy (XPS), scanning transmission electron microscopy (STEM) and X-ray absorption near edge fine structure (XANES). A possible mechanism, including Pd assisted H2 dissociation and Pd facilitated stabilization of metallic Fe surface as well as Pd enhanced product desorption, is proposed to be responsible for the high activity and HDO selectivity in Pd-Fe catalysts. The synergic catalysis derived from Pd-Fe interaction found in this work was proved to be applicable to other precious metal promoted Fe catalysts, providing a promising strategy for future design of highly active and selective HDO catalysts.

09 BIOMASS FUELS↗

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

To address the challenge of performance portability and facilitate the implementation of electronic structure solvers, we developed the basic matrix library (BML) and Parallel, Rapid O(N), and Graph-based Recursive Electronic Structure Solver (PROGRESS) library. The BML implements linear algebra operations necessary for electronic structure kernels using a unified user interface for various matrix formats (dense and sparse) and architectures (CPUs and GPUs). Focusing on density functional theory and tight-binding models, PROGRESS implements several solvers for computing the single-particle density matrix and relies on BML. In this paper, we describe the general strategies used for these implementations on various computer architectures, using OpenMP target functionalities on GPUs, in conjunction with third-party libraries to handle performance critical numerical kernels. In this study, we demonstrate the portability of this approach and its performance in benchmark problems.

36 MATERIALS SCIENCE↗

Domain decomposition approaches for accelerating contour integration eigenvalue solvers for symmetric eigenvalue problems

This work discusses techniques for computing a few selected eigenvalue–eigenvector pairs of large and sparse symmetric matrices. A recently developed class of techniques to solve this type of problems is based on integrating the matrix resolvent operator along a complex contour that encloses the interval containing the eigenvalues of interest. This paper considers such contour integration techniques from a domain decomposition viewpoint and proposes two schemes. The first scheme can be seen as an extension of domain decomposition linear system solvers in the framework of contour integration methods for eigenvalue problems, such as FEAST. The second scheme focuses on integrating the resolvent operator primarily along the interface region defined by adjacent subdomains. A parallel implementation of the proposed schemes is described, and results on distributed computing environments are reported. These results show that domain decomposition approaches can lead to reduced run times and improved scalability.

97 MATHEMATICS AND COMPUTING↗

Final Report: Sublinear Algorithms for In-situ and In-transit Data Analysis at Exascale.

Post-Moore's law scaling is creating a disruptive shift in simulation workflows, as saving the entirety of raw data to persistent storage becomes expensive. We are moving away from a post-process centric data analysis paradigm towards a concurrent analysis framework, in which raw simulation data is processed as it is computed. Algorithms must adapt to machines with extreme concurrency, low communication bandwidth, and high memory latency, while operating within the time constraints prescribed by the simulation. Furthermore, in- put parameters are often data dependent and cannot always be prescribed. The study of sublinear algorithms is a recent development in theoretical computer science and discrete mathematics that has significant potential to provide solutions for these challenges. The approaches of sublinear algorithms address the fundamental mathematical problem of understanding global features of a data set using limited resources. These theoretical ideas align with practical challenges of in-situ and in-transit computation where vast amounts of data must be processed under severe communication and memory constraints. This report details key advancements made in applying sublinear algorithms in-situ to identify features of interest and to enable adaptive workflows over the course of a three year LDRD. Prior to this LDRD, there was no precedent in applying sublinear techniques to large-scale, physics based simulations. This project has definitively demonstrated their efficacy at mitigating high performance computing challenges and highlighted the rich potential for follow-on re- search opportunities in this space.

97 MATHEMATICS AND COMPUTING↗

Transforming Energy Through Computational Excellence: A Virtual Test-Drive of Energy Scenarios

Researchers at the National Renewable Energy Laboratory (NREL) are conducting groundbreaking research to decarbonize transportation systems and reduce emissions. As they plan for growing populations and related demands on aging infrastructure and energy systems, local transportation departments and city planners are facing significant, complex challenges. New approaches to planning and operations, as well as capitalizing on rapidly advancing technology, can address mobility and energy-centric challenges, including cost and energy efficiency, emissions reduction, decarbonization, and congestion.

33 ADVANCED PROPULSION SYSTEMS↗