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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 OSTI2017

Scalable domain decomposition solvers for stochastic PDEs in high performance computing

Stochastic spectral finite element models of practical engineering systems may involve solutions of linear systems or linearized systems for non-linear problems with billions of unknowns. For stochastic modeling, it is therefore essential to design robust, parallel and scalable algorithms that can efficiently utilize high-performance computing to tackle such large-scale systems. Domain decomposition based iterative solvers can handle such systems. And though these algorithms exhibit excellent scalabilities, significant algorithmic and implementational challenges exist to extend them to solve extreme-scale stochastic systems using emerging computing platforms. Intrusive polynomial chaos expansion based domain decomposition algorithms are extended here to concurrently handle high resolution in both spatial and stochastic domains using an in-house implementation. Sparse iterative solvers with efficient preconditioners are employed to solve the resulting global and subdomain level local systems through multi-level iterative solvers. We also use parallel sparse matrix–vector operations to reduce the floating-point operations and memory requirements. Numerical and parallel scalabilities of these algorithms are presented for the diffusion equation having spatially varying diffusion coefficient modeled by a non-Gaussian stochastic process. Scalability of the solvers with respect to the number of random variables is also investigated.

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

Adaptive, Active Learning, and Multifidelity Monte Carlo Methods in the MOOSE Stochastic Tools Module

MOOSE is an open-source computational platform for constructing multi-physics models and executing them in a massively parallel fashion. It has a stochastic tools module (STM) for forward/inverse uncertainty quantification (UQ) and surrogate modeling. This presentation details some recent developments to the STM with respect to the implementation of adaptive, active learning, and multifidelity Monte Carlo methods for forward UQ of computational models. Specifically, the adaptive Monte Carlo methods include Markov Chain Monte Carlo (MCMC)-driven algorithms like adaptive importance sampling and parallelized subset simulation for statistical QoI estimation, rare events analysis, and stochastic gradient-free optimization. The active learning methods include Gaussian Process (GP) surrogates and their training via Adam optimization, design of acquisition functions, and integration with samplers like Monte Carlo, adaptive importance, and parallelized subset simulation. These active learning methods are also designed to work in a batch mode, wherein, the required calls to the full computational model are executed in parallel whenever a user-specified batch size is met. The multifidelity methods in STM are broadly divided into two categories: hierarchical, where a defined hierarchy exists among the low-fidelity models, and peer, where all the low-fidelity models are treated equally. A GP surrogate is used to learn the differences between the low- and high-fidelity models in both multifidelity categories, and acquisition functions from the active learning classes are used to decide whether to rely on a low-fidelity model or call the expensive high-fidelity model. Alongside the software description and usage, applications are also presented to nuclear engineering computational models including a TRISO nuclear fuel particle, a reactor pressure vessel, and a heat-pipe microreactor.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Vision and Development of a Design, Implementation, and Verification Automation (DIVA) Software Platform for DNA Construction

Abstract DNA construction, while a prerequisite to many biological endeavors, is often a time-consuming distraction from an individual’s primary research objectives. We envisioned that with the right software infrastructure and cultural mindset, a single person could execute in parallel the batched DNA construction tasks of an entire research institute, at scales realizing efficiency gains through process and laboratory automation. In pursuit of this vision, we developed the Design, Implementation, and Verification Automation (DIVA) software platform. DIVA’s web interface enables researchers to design DNA constructs (using visual biological computer-aided design tools and biological parts repositories), submit designs for construction to dedicated staff, and track DNA construction as it progresses. DIVA supports the dedicated staff through the DNA construction process and records both successful and unsuccessful attempts toward improving the overall process. The platform is publicly available at public-diva.jbei.org and its open-source code through github.com/JBEI/DIVA.

Plahar, Hector [DOE Agile BioFoundry , , ,; DOE Jo↗
DOE OSTI2023

Generalizing mkFit and its Application to HL-LHC

mkFit is an implementation of the Kalman filter-based track reconstruction algorithm that exploits both thread- and data-level parallelism. In the past few years the project transitioned from the R&D phase to deployment in the Run-3 offline workflow of the CMS experiment. The CMS tracking performs a series of iterations, targeting reconstruction of tracks of increasing difficulty after removing hits associated to tracks found in previous iterations. mkFit has been adopted for several of the tracking iterations, which contribute to the majority of reconstructed tracks. When tested in the standard conditions for production jobs, speedups in track pattern recognition are on average of the order of 3.5x for the iterations where it is used (3-7x depending on the iteration). Multiple factors contribute to the observed speedups, including vectorization and a lightweight geometry description, as well as improved memory management and single precision. Efficient vectorization is achieved with both the icc and the gcc (default in CMSSW) compilers and relies on a dedicated library for small matrix operations, Matriplex, which has recently been released in a public repository. While the mkFit geometry description already featured levels of abstraction from the actual Phase-1 CMS tracker, several components of the implementations were still tied to that specific geometry. We have further generalized the geometry description and the configuration of the run-time parameters, in order to enable support for the Phase-2 upgraded tracker geometry for the HL-LHC and potentially other detector configurations. The implementation strategy and high-level code changes required for the HL-LHC geometry are presented. Speedups in track building from mkFit imply that track fitting becomes a comparably time consuming step of the tracking chain.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Spatiotemporal parallelization of an analytical heat conduction model for additive manufacturing via a hybrid OpenMP + MPI approach

The ability to do thermal simulations for entire additive manufacturing builds is a key computational problem facing the additive manufacturing community; however, complex numerical models considering multiple physical phenomena currently do not have the capacity for simulations at this scale. To this end, conduction only analytic models offer a viable approach due to the massive drop in computational expense. In this work, we extend an existing implementation which uses a governing equation which can be evaluated at any point in space and time. This implementation already utilizes OpenMP with a spatial decompositions scheme stemming from a melt pool tracking algorithm. Furthermore, we then combine this with a parallel in time (PinT) approach to make the problem highly parallelizable. The new scheme, which uses MPI for internode communication and OpenMP for intranode communication, is shown to scale very well across multiple computational nodes. This approach results in the ability to simulate the 3D solidification conditions for entire layers of additively manufactured parts in minutes making part scale thermal simulations more practical.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A weighted state redistribution algorithm for embedded boundary grids

State redistribution is an algorithm that stabilizes cut cells for embedded boundary grid methods. This work extends the earlier algorithm in several important ways. First, state redistribution is extended to three spatial dimensions. Second, we discuss several algorithmic changes and improvements motivated by the more complicated cut cell geometries that can occur in higher dimensions. In particular, we introduce a weighted version with less dissipation in an easily generalizable framework. Third, we demonstrate that state redistribution can also stabilize a solution update that includes both advective and diffusive contributions. Notably, the stabilization algorithm is shown to be effective for incompressible as well as compressible reacting flows. Finally, we discuss the implementation of the algorithm for several exascale-ready simulation codes based on AMReX, demonstrating ease of use in combination with domain decomposition, hybrid parallelism and complex physics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

An Effective Current Balancing Method for Inverters With Paralleled Silicon Carbide Power Modules

Silicon carbide (SiC) MOSFET has many superior characteristics in high power applications. Paralleling the SiC devices is an effective approach to increase the current capacity of the system, which also leads to current sharing issues. In this article, both transient and steady-state current sharing issues are studied for the high-power grid-tied inverters with paralleled SiC modules with an effective current balancing strategy proposed to address both issues simultaneously. The steady-state imbalance current due to the parameter mismatch is suppressed by the self-inductance of power cables used for paralleling connection. With the elimination of steady-state imbalance current, the transient imbalance current sensing is much simplified and can be realized by using low-cost current sensors. With the sensed imbalance current, a closed-loop control approach is proposed to adjust the modulation reference signal for each module to mitigate the remaining transient imbalance current. Furthermore, the proposed method is straightforward to implement with enhanced compatibility and flexibility compared to existing methods. Experimental studies are performed using inverters with 2 and 4 power modules paralleled in each phase to demonstrate the effectiveness of the proposed method.

42 ENGINEERING↗
DOE OSTI2018

Parallel Ellipsoidal Perfectly Matched Layers for Acoustic Helmholtz Problems on Exterior Domains

Exterior acoustic problems occur in a wide range of applications, making the finite element analysis of such problems a common practice in the engineering community. Various methods for truncating infinite exterior domains have been developed, including absorbing boundary conditions, infinite elements, and more recently, perfectly matched layers (PML). PML are gaining popularity due to their generality, ease of implementation, and effectiveness as an absorbing boundary condition. PML formulations have been developed in Cartesian, cylindrical, and spherical geometries, but not ellipsoidal. In addition, the parallel solution of PML formulations with iterative solvers for the solution of the Helmholtz equation, and how this compares with more traditional strategies such as infinite elements, has not been adequately investigated. In this study, we present a parallel, ellipsoidal PML formulation for acoustic Helmholtz problems. To faciliate the meshing process, the ellipsoidal PML layer is generated with an on-the-fly mesh extrusion. Though the complex stretching is defined along ellipsoidal contours, we modify the Jacobian to include an additional mapping back to Cartesian coordinates in the weak formulation of the finite element equations. This allows the equations to be solved in Cartesian coordinates, which is more compatible with existing finite element software, but without the necessity of dealing with corners in the PML formulation. Herein we also compare the conditioning and performance of the PML Helmholtz problem with infinite element approach that is based on high order basis functions. On a set of representative exterior acoustic examples, we show that high order infinite element basis functions lead to an increasing number of Helmholtz solver iterations, whereas for PML the number of iterations remains constant for the same level of accuracy. Finally, this provides an additional advantage of PML over the infinite element approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Efficient ICCG on a shared memory multiprocessor

Different approaches are discussed for exploiting parallelism in the ICCG (Incomplete Cholesky Conjugate Gradient) method for solving large sparse symmetric positive definite systems of equations on a shared memory parallel computer. Techniques for efficiently solving triangular systems and computing sparse matrix-vector products are explored. Three methods for scheduling the tasks in solving triangular systems are implemented on the Sequent Balance 21000. Sample problems that are representative of a large class of problems solved using iterative methods are used. We show that a static analysis to determine data dependences in the triangular solve can greatly improve its parallel efficiency. We also show that ignoring symmetry and storing the whole matrix can reduce solution time substantially.

Hammond, Steven W.↗
DOE OSTI2018

Data-parallel Python for High Energy Physics Analyses

In this paper, we explore features available in Python which are useful for data reduction tasks in High Energy Physics (HEP). Highlevel abstractions in Python are convenient for implementing data reduction tasks. However, in order for such abstractions to be practical, the efficiency of their performance must also be high. Because the data sets we process are typically large, we care about both I/O performance and in-memory processing speed. In particular, we evaluate the use of data-parallel programming, using MPI and numpy, to process a large experimental data set (42 TiB) stored in an HDF5 file. We measure the speed of processing of the data, distinguishing between the time spent reading data and the time spent processing the data in memory, and demonstrate the scalability of both, using up to 1200 KNL nodes (76800 cores) on Cori at NERSC

Paterno, Marc↗
DOE OSTI2024

Neutron transport methods for multiphysics heterogeneous reactor core simulation in Griffin

Griffin is a reactor physics application based on the Multiphysics Object-Oriented Simulation Environment (MOOSE). This work discloses the methods, algorithms, and implementation for simulating heterogeneous reactor dynamics models. Griffin utilizes a discontinuous finite-element method with discrete ordinates (DFEM-S ) to discretize the field variable of the multigroup neutron transport equation. Multiphysics feedback is handled using two-step tabulated cross-section methodology. Feedback quantities are evaluated using the MOOSE-MultiApp system to couple various engineering phenomena, such as heat conduction and thermal fluids. The multiphysics DFEM-S system is solved using fixed-point iteration with a fully asynchronous parallel sweeper, unstructured coarse-mesh finite difference acceleration, and a multi-timescale improved quasi-static method scheme. The implementation is applied to a multiphysics microreactor model, with two transients: one initiated by a single heat-pipe failure and another by control drum rotation. Importantly, these examples demonstrate the ability of Griffin to tractably solve the neutron transport equation considering seven independent variables and feedback.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2000

Applications Development for a Parallel COTS Spaceborne Computer

This presentation reviews the Remote Exploration and Experimentation Project (REE) program for utilization of scalable supercomputing technology in space. The implementation of REE will be the use of COTS hardware and software to the maximum extent possible, keeping overhead low. Since COTS systems will be used, with little or no special modification, there will be significant cost reduction.

Katz, Daniel S.↗
DOE OSTI2018

Multi-petascale highly efficient parallel supercomputer

A Multi-Petascale Highly Efficient Parallel Supercomputer of 100 petaflop-scale includes node architectures based upon System-On-a-Chip technology, where each processing node comprises a single Application Specific Integrated Circuit (ASIC). The ASIC nodes are interconnected by a five dimensional torus network that optimally maximize the throughput of packet communications between nodes and minimize latency. The network implements collective network and a global asynchronous network that provides global barrier and notification functions. Integrated in the node design include a list-based prefetcher. The memory system implements transaction memory, thread level speculation, and multiversioning cache that improves soft error rate at the same time and supports DMA functionality allowing for parallel processing message-passing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

ParChain: a framework for parallel hierarchical agglomerative clustering using nearest-neighbor chain

This paper studies the hierarchical clustering problem, where the goal is to produce a dendrogram that represents clusters at varying scales of a data set. We propose the ParChain framework for designing parallel hierarchical agglomerative clustering (HAC) algorithms, and using the framework we obtain novel parallel algorithms for the complete linkage, average linkage, and Ward's linkage criteria. Compared to most previous parallel HAC algorithms, which require quadratic memory, our new algorithms require only linear memory, and are scalable to large data sets. ParChain is based on our parallelization of the nearest-neighbor chain algorithm, and enables multiple clusters to be merged on every round. We introduce two key optimizations that are critical for efficiency: a range query optimization that reduces the number of distance computations required when finding nearest neighbors of clusters, and a caching optimization that stores a subset of previously computed distances, which are likely to be reused. Experimentally, we show that our highly-optimized implementations using 48 cores with two-way hyper-threading achieve 5.8--110.1x speedup over state-of-the-art parallel HAC algorithms and achieve 13.75--54.23x self-relative speedup. Compared to state-of-the-art algorithms, our algorithms require up to 237.3x less space. Our algorithms are able to scale to data set sizes with tens of millions of points, which existing algorithms are not able to handle.

Computer Science↗
DOE OSTI2025

The Profiled Feldman-Cousins Method for Confidence Interval Construction for the Nova 3-Flavor Oscillation Analysis

The small interaction cross-section of neutrinos makes experimental neutrino physics particularly responsive to technological advancements. A significant development leveraged by the NOvA experiment is large-scale parallel processing, enabling novel computational approaches to longstanding experimental challenges. Central to managing the resulting high-throughput data is NOvA’s implementation of the Freight Train model, designed for efficient data production and handling.This dissertation details the methodology and execution of the NOvA 2024 3-Flavor Oscillation Analysis, supported by a comprehensive dataset spanning ten years. It emphasizes frequentist results refined through the Feldman-Cousins (FC) technique, specifically addressing confidence interval corrections in parameter estimation. The computational intensity associated with Feldman-Cousins arises from extensive Monte Carlo simulations, which were substantially mitigated through parallel computing on the Perlmutter supercomputer at the National Energy Research Scientific Computing Center (NERSC), employing the MPI framework.To further enhance computational efficiency, an Importance Sampling method is introduced and evaluated, demonstrating significant potential to reduce complexity, particularly in exploring extreme parameter space regions. This thesis presents both the successful application of advanced computational resources and the development of sophisticated statistical techniques, aiming to enhance the precision and scope of neutrino oscillation analyses.

Dye ajdye11190@gmail.com, Andrew Joseph [Mississip↗
DOE OSTI2018

SLoG: Large-Scale Logging Middleware for HPC and Big Data Convergence

Cloud developers traditionally rely on purpose-specific services to provide the storage model they need for an application. In contrast, HPC developers have a much more limited choice, typically restricted to a centralized parallel file system for persistent storage. Unfortunately, these systems often offer low performance when subject to highly concurrent, conflicting I/O patterns. This makes difficult the implementation of inherently concurrent data structures such as distributed shared logs. Yet, this data structure is key to applications such as computational steering, data collection from physical sensor grids, or discrete event generators. In this paper we tackle this issue. We present SLoG, shared log middleware providing a shared log abstraction over a parallel file system, designed to circumvent the aforementioned limitations. We evaluate SLoG’s design on up to 100,000 cores of the Theta supercomputer: the results show high append velocity at scale while also providing substantial benefits for other persistent backend storage systems.

big data↗
DOE OSTI2019

32 Channel × 40 Gb/s WDM optical communication system utilizing different configurations of hybrid fiber amplifier

In this paper, a simulation analysis of 40 Gb/s wavelength division multiplexing system of 32 channels is implemented through RZ modulation format by using a different hybrid fiber amplifier (HFA) configurations, namely, serial HFA, parallel HFA, and combined serial–parallel hybrid fiber amplifier (CSP-HFA). The performance of the proposed amplifiers is compared in terms of average gain level, average noise figure, flat gain bandwidth. In addition, quality factor, bit error rate, and eye diagram for the demonstrated 32 channel × 40 Gb/s wavelength division multiplexing optical communication system utilizing different configurations of the hybrid fiber amplifier is compared. The CSP-HFA shows better performance than serial and parallel hybrid amplifiers in terms of wider flat gain bandwidth, higher quality factor, lower bit error rate, and wider and clearer eye opening. Furthermore, CSP-HFA exhibits a flat gain bandwidth of 65 nm with an acceptable average gain of 16 dB and average noise figure of 7 dB.

42 ENGINEERING↗
DOE OSTI2016

Three paths toward the quantum angle operator

We examine mathematical questions around angle (or phase) operator associated with a number operator through a short list of basic requirements. We implement three methods of construction of quantum angle. The first one is based on operator theory and parallels the definition of angle for the upper half-circle through its cosine and completed by a sign inversion. The two other methods are integral quantization generalizing in a certain sense the Berezin–Klauder approaches. One method pertains to Weyl–Heisenberg integral quantization of the plane viewed as the phase space of the motion on the line. It depends on a family of “weight” functions on the plane. The third method rests upon coherent state quantization of the cylinder viewed as the phase space of the motion on the circle. The construction of these coherent states depends on a family of probability distributions on the line.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗