Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “scalable computing”

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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Improving Uintah's Scalability Through the Use of Portable Kokkos-Based Data Parallel Tasks

The University of Utah’s Carbon Capture Multidisciplinary Simulation Center (CCMSC) is using the Uintah Computational Framework to predict performance of a 1000 MWe ultra-supercritical clean coal boiler. The center aims to utilize the Intel Xeon Phi-based DOE systems, Theta and Aurora, through the Aurora Early Science Program by using the Kokkos C++ library to enable node-level performance portability. This paper describes infrastructure advancements and portability improvements made possible by the integration of Kokkos within Uintah. This integration marks a step towards consolidating Uintah’s MPI+PThreads and MPI+CUDA hybrid parallelism approaches into a single MPI+Kokkos approach. Scalability results are presented that compare serial and data parallel task execution models for a challenging radiative heat transfer calculation, central to the center’s predictive boiler simulations. Here, these results demonstrate both good strong-scaling characteristics to 256 Knights Landing (KNL) processors on the NSF Stampede system, and show the KNL-based calculation to compete with prior GPU-based results for the same calculation.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2012

Large Scale Flutter Data for Design of Rotating Blades Using Navier-Stokes Equations

A procedure to compute flutter boundaries of rotating blades is presented; a) Navier-Stokes equations. b) Frequency domain method compatible with industry practice. Procedure is initially validated: a) Unsteady loads with flapping wing experiment. b) Flutter boundary with fixed wing experiment. Large scale flutter computation is demonstrated for rotating blade: a) Single job submission script. b) Flutter boundary in 24 hour wall clock time with 100 cores. c) Linearly scalable with number of cores. Tested with 1000 cores that produced data in 25 hrs for 10 flutter boundaries. Further wall-clock speed-up is possible by performing parallel computations within each case.

Guruswamy, Guru P.↗
NASA NTRS2014

Distributed Prognostics based on Structural Model Decomposition

Within systems health management, prognostics focuses on predicting the remaining useful life of a system. In the model-based prognostics paradigm, physics-based models are constructed that describe the operation of a system and how it fails. Such approaches consist of an estimation phase, in which the health state of the system is first identified, and a prediction phase, in which the health state is projected forward in time to determine the end of life. Centralized solutions to these problems are often computationally expensive, do not scale well as the size of the system grows, and introduce a single point of failure. In this paper, we propose a novel distributed model-based prognostics scheme that formally describes how to decompose both the estimation and prediction problems into independent local subproblems whose solutions may be easily composed into a global solution. The decomposition of the prognostics problem is achieved through structural decomposition of the underlying models. The decomposition algorithm creates from the global system model a set of local submodels suitable for prognostics. Independent local estimation and prediction problems are formed based on these local submodels, resulting in a scalable distributed prognostics approach that allows the local subproblems to be solved in parallel, thus offering increases in computational efficiency. Using a centrifugal pump as a case study, we perform a number of simulation-based experiments to demonstrate the distributed approach, compare the performance with a centralized approach, and establish its scalability. Index Terms-model-based prognostics, distributed prognostics, structural model decomposition ABBREVIATIONS

centrifugal pump↗
DOE OSTI2020

ECP Software Technology Capability Assessment Report

The Exascale Computing Project Software Technology (ECP ST) focus area represents the key bridge between Exascale systems and the scientists developing applications that will run on those platforms. ECP offers a unique opportunity to build a coherent set of software (often referred to as the "software stack") that will allow application developers to maximize their ability to write highly parallel applications, targeting multiple Exascale architectures with runtime environments that will provide high performance and resilience. But applications are only useful if they can provide scientific insight, and the unprecedented data produced by these applications require a complete analysis work ow that includes new technology to scalably collect, reduce, organize, curate, and analyze the data into actionable decisions. This requires approaching scientific computing in a holistic manner, encompassing the entire user workflow - from conception of a problem, setting up the problem with validated inputs, performing high-fidelity simulations, to the application of uncertainty quantification to the final analysis. The software stack plan defined here aims to address all of these needs by extending current technologies to Exascale where possible, by performing the research required to conceive of new approaches necessary to address unique problems where current approaches will not suffice, and by deploying high-quality and robust software products on the platforms developed in the Exascale systems project. The ECP ST portfolio has established a set of interdependent projects that will allow for the research, development, and delivery of a comprehensive software stack,

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A scalable nonlinear fluid–structure interaction solver based on a Schwarz preconditioner with isogeometric unstructured coarse spaces in 3D

Nonlinear fluid-structure interaction (FSI) problems on unstructured meshes in 3D appear many applications in science and engineering, such as vibration analysis of aircrafts and patient-specific diagnosis of cardiovascular diseases. In this work, we develop a highly scalable, parallel algorithmic and software framework for FSI problems consisting of a nonlinear fluid system and a nonlinear solid system, that are coupled monolithically. The FSI system is discretized by a stabilized finite element method in space and a fully implicit backward difference scheme in time. To solve the large, sparse system of nonlinear algebraic equations at each time step, we propose an inexact Newton-Krylov method together with a multilevel, smoothed Schwarz preconditioner with isogeometric coarse meshes generated by a geometry preserving coarsening algorithm. Here ''geometry'' includes the boundary of the computational domain and the wet interface between the fluid and the solid. We show numerically that the proposed algorithm and implementation are highly scalable in terms of the number of linear and nonlinear iterations and the total compute time on a supercomputer with more than 10,000 processor cores for several problems with hundreds of millions of unknowns.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Unitary Qubit Lattice Algorithms for Plasma Physics

This final technical report summarizes research conducted under DOE Award DE-SC0021653 to develop unitary Quantum Lattice Algorithms for modeling electromagnetic wave propagation and scattering in complex media, including plasmas. The project developed and validated quantum-inspired formulations of Maxwell's equations that preserve unitary evolution and can be evaluated on classical high-performance computing systems while providing a foundation for future quantum-computing implementations. Major accomplishments include the development of two- and three-dimensional algorithms for electromagnetic scattering; scalable, distributed-memory implementations demonstrated on the Perlmutter supercomputer; formulations for nonlinear lossless fluid dynamics and cold, lossless, inhomogeneous magnetized plasmas; and an explicit quantum algorithm for a time-discretized Lorenz model. Simulations reproduced a range of characteristic wave phenomena, including transient effects that are not readily apparent in conventional frequency-domain studies, demonstrating the effectiveness of the proposed approach for modeling complex electromagnetic and plasma systems. The work establishes a unified theoretical and computational framework for quantum and quantum-inspired simulation and provides a foundation for future implementation on fault-tolerant quantum systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Reverse-Mode Algorithmic Differentiation of an OpenMP-Parallel Compressible Flow Solver

y Reverse-mode algorithmic differentiation (AD) is an established method for obtaining adjoint derivatives of computer simulation applications. In computational fluid dynamics (CFD), adjoint derivatives of a cost function output such as drag or lift with respect to design parameters such as surface coordinates or geometry control points are a key ingredient for shape optimization, uncertainty quantification and flow control. The computational cost of CFD applications and their derivatives makes it essential to use high-performance computing hardware efficiently, including multi- and many-core architectures. Nevertheless, OpenMP is not supported in most AD tools, and previously shown methods achieve poor scalability of the derivative code. We present the AD of an OpenMP-parallelized finite volume compressible flow solver for unstructured meshes. Our approach enables us to reuse the parallelization of the original code in the computation of adjoint derivatives. The method works by identifying code segments that can be differentiated in reverse-mode without changing their memory access pattern. The OpenMP parallelization is integrated into the derivative code during the build process in a way that is robust to modifications of the original code and independent of the OpenMP support of the differentiation tool. We show the scalability of our adjoint CFD solver on test cases ranging from thousands to millions of finite volume mesh cells on CPUs with up to 16 threads as well as on an Intel XeonPhi card with 236 threads. We demonstrate that our approach is more practical to implement for production-sized CFD codes and produces more efficient adjoint derivative code than previously shown AD methods.

Huckelheim, Jan↗
DOE OSTI2023

State-of-the-art and review of condensation heat transfer for small modular reactor passive safety: Computational studies

The small modular reactor (SMR) is a promising option with added safety features, economical manufacturing, reliable parts, portability, and scalable energy capacity that emits no greenhouse gas during its operating lifespan. The SMR safety systems, however, need to be evaluated for design and licensing. Thus, they require the verification and validation of the physics models and correlations. This study focuses on state-of-the-art condensation heat transfer analysis and a review of previous studies related to the passive containment cooling system (PCCS) of a SMR. In the PCCS of a SMR, due to its smaller size containment, filmwise condensation is dominant and therefore emphasized in this study. Furthermore, previous condensation heat transfer studies for PCCSs did not make the SMR the primary focus, so a critical review for formulating the state-of-the-art is necessary. A previous review covered experimental condensation heat transfer studies with a brief overview of associated test facilities and empirical correlations. This review covers the empirical, resistance-layer and theoretical (numerical and commercial CFD) approaches.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

DIRAQ: scalable in situ data- and resource-aware indexing for optimized query performance

Scientific data analytics in high-performance computing environments has been evolving along with the advancement of computing capabilities. With the onset of exascale computing, the increasing gap between compute performance and I/O bandwidth has rendered the traditional post-simulation processing a tedious process. Despite the challenges due to increased data production, there exists an opportunity to benefit from "cheap" computing power to perform query-driven exploration and visualization during simulation time. To accelerate such analyses, applications traditionally augment, post-simulation, raw data with large indexes, which are then repeatedly utilized for data exploration. However, the generation of current state-of-the-art indexes involves a compute- and memory-intensive processing, thus rendering them inapplicable in an in situ context. In this paper we propose DIRAQ, a parallel in situ, in network data encoding and reorganization technique that enables the transformation of simulation output into a query-efficient form, with negligible runtime overhead to the simulation run. DIRAQ's effective core-local, precision-based encoding approach incorporates an embedded compressed index that is 3---6 $$\times $$ ? smaller than current state-of-the-art indexing schemes. Its data-aware index adjustmentation improves performance of group-level index layout creation by up to 35 % and reduces the size of the generated index by up to 27 %. Moreover, DIRAQ's in network index merging strategy enables the creation of aggregated indexes that speed up spatial-context query responses by up to $$10\times $$ 10 ? versus alternative techniques. DIRAQ's topology-, data-, and memory-aware aggregation strategy results in efficient I/O and yields overall end-to-end encoding and I/O time that is less than that required to write the raw data with MPI collective I/O.

Computer Science↗
DOE OSTI2013

The OpenMC Monte Carlo particle transport code

A new Monte Carlo code called OpenMC is currently under development at the Massachusetts Institute of Technology as a tool for simulation on high-performance computing platforms. Given that many legacy codes do not scale well on existing and future parallel computer architectures, OpenMC has been developed from scratch with a focus on high performance scalable algorithms as well as modern software design practices. The present work describes the methods used in the OpenMC code and demonstrates the performance and accuracy of the code on a variety of problems.

Nuclear Science & Technology↗
DOE OSTI2017

An overlapping Domain Decomposition preconditioning method for monolithic solution of shear bands

Metals subjected to high strain rate impact often exhibit a sudden and profound drop in the material’s load bearing capability, a ductile failure phenomenon known as shear banding. Shear bands, characterized as material instabilities, are driven by shear heating and described as narrow regions that have sustained intense plastic deformation and high temperature rise. This coupled thermo-mechanical localization problem can be formulated as a nonlinear system with two balance equations, momentum and energy, and two constitutive laws for elasticity and plasticity. Here in our formulation, mixed finite elements are used to discretize the equations in space and an implicit finite difference scheme is used to advance the system in time, where at every time step, a Newton type method is used to solve the system monolithically. To that end, a block Jacobian matrix is formed analytically using Gâteaux derivatives. The resulting Jacobian is sparse, nonsymmetric and its sparsity pattern and eigenvalue content vary with the different stages of shear bands formation, consequently posing a significant challenge to iterative solvers. To address this issue, an overlapping Domain Decomposition preconditioner that takes into account the physics of shear bands and the domain in which it forms, is proposed. The key idea is to resolve the shear band domain accurately while only solving the remaining domain approximately, with selective updates when necessary. The preconditioner is formed on the basis of an additive Schwartz method that is applied to a Schur complement partition of the system. The proposed preconditioner is implemented in parallel and tested on three different benchmark problems as compared against off-the-shelf solvers. We study the effect of h- and k-refinement that are obtained from Isogeometric discretizations of the system, the overlapping strategy and its parallel performance. Excellent performance is demonstrated in serial and parallel on all benchmark examples.

42 ENGINEERING↗
DOE OSTI2027

Nodal capacity expansion planning with flexible large-scale load siting

We propose explicitly incorporating large-scale load siting into a stochastic nodal power system capacity expansion planning model that concurrently co-optimizes generation, transmission, and storage expansion. The potential operational flexibility of some of these large loads is also taken into account by considering them as consisting of a set of tranches with different reliability requirements, which are modeled as a constraint on expected served energy across operational scenarios. We implement our model as a two-stage stochastic mixed-integer optimization problem with cross-scenario expectation constraints. To overcome the challenge of scalability, we build upon existing work to implement this model on a high performance computing platform and exploit scenario parallelization using an augmented Progressive Hedging Algorithm. The algorithm is implemented using the bounding features of mpisppy, which have shown to provide satisfactory provable optimality gaps despite the absence of theoretical guarantees of convergence. We test our approach and assess the value of this proactive planning framework on total system cost and reliability metrics using realistic testcases geographically assigned to San Diego and South Carolina, with datacenter and direct air capture facilities as large loads.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Analytical Models of Frequency and Voltage in Large-Scale All-Inverter Power Systems

Low-order frequency response models for power systems have a decades-long history in optimization and control problems such as unit commitment, economic dispatch, and wide-area control. With a few exceptions, these models are built upon the Newtonian mechanics of synchronous generators, assuming that the frequency dynamics across a system are approximately homogeneous, and assume the dynamics of nodal voltages for most operating conditions are negligible, and thus are not directly computed at all buses. As a result, the use of system frequency models results in the systematic underestimation of frequency minimum nadir and maximum RoCoF, and provides no insight into the reactive power-voltage dynamics. This paper proposes a low-order model of both frequency and voltage response in grid-forming inverter-dominated power systems. The proposed model accounts for spatial-temporal variations in frequency and voltage behavior across a system and as a result, demonstrates the heterogeneity of frequency response in future renewable power systems. Electromagnetic transient (EMT) simulations are used to validate the utility, accuracy, and computational efficiency of these models, setting the basis for them to serve as fast, scalable alternatives to EMT simulation, especially when dealing with very large-scale systems, for both planning and operational studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

A nonvoxel-based dose convolution/superposition algorithm optimized for scalable GPU architectures

Purpose: Real-time adaptive planning and treatment has been infeasible due in part to its high computational complexity. There have been many recent efforts to utilize graphics processing units (GPUs) to accelerate the computational performance and dose accuracy in radiation therapy. Data structure and memory access patterns are the key GPU factors that determine the computational performance and accuracy. In this paper, the authors present a nonvoxel-based (NVB) approach to maximize computational and memory access efficiency and throughput on the GPU. Methods: The proposed algorithm employs a ray-tracing mechanism to restructure the 3D data sets computed from the CT anatomy into a nonvoxel-based framework. In a process that takes only a few milliseconds of computing time, the algorithm restructured the data sets by ray-tracing through precalculated CT volumes to realign the coordinate system along the convolution direction, as defined by zenithal and azimuthal angles. During the ray-tracing step, the data were resampled according to radial sampling and parallel ray-spacing parameters making the algorithm independent of the original CT resolution. The nonvoxel-based algorithm presented in this paper also demonstrated a trade-off in computational performance and dose accuracy for different coordinate system configurations. In order to find the best balance between the computed speedup and the accuracy, the authors employed an exhaustive parameter search on all sampling parameters that defined the coordinate system configuration: zenithal, azimuthal, and radial sampling of the convolution algorithm, as well as the parallel ray spacing during ray tracing. The angular sampling parameters were varied between 4 and 48 discrete angles, while both radial sampling and parallel ray spacing were varied from 0.5 to 10 mm. The gamma distribution analysis method (γ) was used to compare the dose distributions using 2% and 2 mm dose difference and distance-to-agreement criteria, respectively. Accuracy was investigated using three distinct phantoms with varied geometries and heterogeneities and on a series of 14 segmented lung CT data sets. Performance gains were calculated using three 256 mm cube homogenous water phantoms, with isotropic voxel dimensions of 1, 2, and 4 mm. Results: The nonvoxel-based GPU algorithm was independent of the data size and provided significant computational gains over the CPU algorithm for large CT data sizes. The parameter search analysis also showed that the ray combination of 8 zenithal and 8 azimuthal angles along with 1 mm radial sampling and 2 mm parallel ray spacing maintained dose accuracy with greater than 99% of voxels passing the γ test. Combining the acceleration obtained from GPU parallelization with the sampling optimization, the authors achieved a total performance improvement factor of >175 000 when compared to our voxel-based ground truth CPU benchmark and a factor of 20 compared with a voxel-based GPU dose convolution method. Conclusions: The nonvoxel-based convolution method yielded substantial performance improvements over a generic GPU implementation, while maintaining accuracy as compared to a CPU computed ground truth dose distribution. Such an algorithm can be a key contribution toward developing tools for adaptive radiation therapy systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Improving Unstructured Mesh Partitions for Multiple Criteria Using Mesh Adjacencies

The scalability of unstructured mesh based applications depends on partitioning methods that quickly balance the computational work while reducing communication costs. Zhou et al. [SIAM J. Sci. Comput., 32 (2010), pp. 3201{3227; J. Supercomput., 59 (2012), pp. 1218{1228] demonstrated the combination of (hyper)graph methods with vertex and element partition improvement for PHASTA CFD scaling to hundreds of thousands of processes. Our work generalizes partition improvement to support balancing combinations of all the mesh entity dimensions (vertices, edges, faces, regions) in partitions with imbalances exceeding 70%. Improvement results are then presented for multiple entity dimensions on up to one million processes on meshes with over 12 billion tetrahedral elements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

High-throughput binding affinity calculations at extreme scales

Background Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing or evolutionarily selected during treatment. Key to overcoming this challenge is an understanding of the molecular determinants of drug binding. Using multi-stage pipelines of molecular simulations we can gain insights into the binding free energy and the residence time of a ligand, which can inform both stratified and personal treatment regimes and drug development. To support the scalable, adaptive and automated calculation of the binding free energy on high-performance computing resources, we introduce the High-throughput Binding Affinity Calculator (HTBAC). HTBAC uses a building block approach in order to attain both workflow flexibility and performance. Results We demonstrate close to perfect weak scaling to hundreds of concurrent multi-stage binding affinity calculation pipelines. This permits a rapid time-to-solution that is essentially invariant of the calculation protocol, size of candidate ligands and number of ensemble simulations. Conclusions As such, HTBAC advances the state of the art of binding affinity calculations and protocols. HTBAC provides the platform to enable scientists to study a wide range of cancer drugs and candidate ligands in order to support personalized clinical decision making based on genome sequencing and drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Performance Analysis, Modeling and Scaling of HPC Applications and Tools

E cient use of supercomputers at DOE centers is vital for maximizing system throughput, mini- mizing energy costs and enabling science breakthroughs faster. This requires complementary e orts along several directions to optimize the performance of scienti c simulation codes and the under- lying runtimes and software stacks. This in turn requires providing scalable performance analysis tools and modeling techniques that can provide feedback to physicists and computer scientists developing the simulation codes and runtimes respectively. The PAMS project is using time allocations on supercomputers at ALCF, NERSC and OLCF to further the goals described above by performing research along the following fronts: 1. Scaling Study of HPC applications; 2. Evaluation of Programming Models; 3. Hardening of Performance Tools; 4. Performance Modeling of Irregular Codes; and 5. Statistical Analysis of Historical Performance Data. We are a team of computer and computational scientists funded by both DOE/NNSA and DOE/ ASCR programs such as ECRP, XStack (Traleika Glacier, PIPER), ExaOSR (ARGO), SDMAV II (MONA) and PSAAP II (XPACC). This allocation will enable us to study big data issues when analyzing performance on leadership computing class systems and to assist the HPC community in making the most e ective use of these resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Extreme-Scale Algorithms & Software Resilience (EASIR) Architecture-Aware Algorithms for Scalable Performance and Resilience on Heterogeneous Architectures

This project addresses both communication-avoiding algorithms, and reproducible floating-point computation. Communication, i.e. moving data, either between levels of memory or processors over a network, is much more expensive per operation than arithmetic (measured in time or energy), so we seek algorithms that greatly reduce communication. We developed many new algorithms for both dense and sparse, and both direct and iterative linear algebra, attaining new communication lower bounds, and getting large speedups in many cases. We also extended this work in several ways: (1) We minimize writes separately from reads, since writes may be much more expensive than reads on emerging memory technologies, like Flash, sometimes doing asymptotically fewer writes than reads. (2) We extend the lower bounds and optimal algorithms to arbitrary algorithms that may be expressed as perfectly nested loops accessing arrays, where the array subscripts may be arbitrary affine functions of the loop indices (eg A(i), B(i,j+k, k+3*m-7, …) etc.). (3) We extend our communication-avoiding approach to some machine learning algorithms, such as support vector machines. This work has won a number of awards. We also address reproducible floating-point computation. We define reproducibility to mean getting bitwise identical results from multiple runs of the same program, perhaps with different hardware resources or other changes that should ideally not change the answer. Many users depend on reproducibility for debugging or correctness. However, dynamic scheduling of parallel computing resources, combined with nonassociativity of floating point addition, makes attaining reproducibility a challenge even for simple operations like summing a vector of numbers, or more complicated operations like the Basic Linear Algebra Subprograms (BLAS). We describe an algorithm that computes a reproducible sum of floating point numbers, independent of the order of summation. The algorithm depends only on a subset of the IEEE Floating Point Standard 754-2008, uses just 6 words to represent a “reproducible accumulator,” and requires just one read-only pass over the data, or one reduction in parallel. New instructions based on this work are being considered for inclusion in the future IEEE 754-2018 floating-point standard, and new reproducible BLAS are being considered for the next version of the BLAS standard.

97 MATHEMATICS AND COMPUTING↗