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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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DOE OSTI2019

MetaStrider: Architectures for Scalable Memory-centric Reduction of Sparse Data Streams

Reduction is an operation performed on the values of two or more key-value pairs that share the same key. Reduction of sparse data streams finds application in a wide variety of domains such as data and graph analytics, cybersecurity, machine learning, and HPC applications. However, these applications exhibit low locality of reference, rendering traditional architectures and data representations inefficient. This article presents MetaStrider, a significant algorithmic and architectural enhancement to the state-of-the-art, SuperStrider. Furthermore, these enhancements enable a variety of parallel, memory-centric architectures that we propose, resulting in demonstrated performance that scales near-linearly with available memory-level parallelism.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Extreme-scale EV charging infrastructure planning for last-mile delivery using high-performance parallel computing

Here, this paper addresses stochastic charger location and allocation problems under queue congestion for last-mile delivery using electric vehicles (EVs). The objective is to decide where to open charging stations and how many chargers of each type to install, subject to budgetary and waiting-time constraints. We formulate the problem as a mixed-integer non-linear program, where each station-charger pair is modeled as a multiserver queue with stochastic arrivals and service times to capture the notion of waiting in fleet operations. The model is extremely large, with billions of variables and constraints for a typical metropolitan area; even loading the model in solver memory is difficult, let alone solving it. To address this challenge, we develop a Lagrangian-based dual decomposition framework that decomposes the problem by station and leverages parallelization on high-performance computing systems, where the subproblems are solved by using a cutting plane method and their solutions are collected at the master level. We also develop a three-step rounding heuristic to transform the fractional subproblem solutions into feasible integral solutions. Computational experiments on data from the Chicago metropolitan area with hundreds of thousands of households and thousands of candidate stations show that our approach produces high-quality solutions in cases where existing exact methods cannot even load the model in memory. We also analyze various policy scenarios, demonstrating that combining existing depots with newly built stations under multiagency collaboration substantially reduces costs and congestion. These findings offer a scalable and efficient framework for developing sustainable large-scale EV charging networks.

Capacity allocation↗

NASA NTRS1994

Large-scale structure after COBE: Peculiar velocities and correlations of cold dark matter halos

Large N-body simulations on parallel supercomputers allow one to simultaneously investigate large-scale structure and the formation of galactic halos with unprecedented resolution. Our study shows that the masses as well as the spatial distribution of halos on scales of tens of megaparsecs in a cold dark matter (CDM) universe with the spectrum normalized to the anisotropies detected by Cosmic Background Explorer (COBE) is compatible with the observations. We also show that the average value of the relative pairwise velocity dispersion sigma(sub v) - used as a principal argument against COBE-normalized CDM models-is significantly lower for halos than for individual particles. When the observational methods of extracting sigma(sub v) are applied to the redshift catalogs obtained from the numerical experiments, estimates differ significantly between different observation-sized samples and overlap observational estimates obtained following the same procedure.

Zurek, Wojciech H.↗

NASA NTRS1995

Parallel adaptive mesh refinement within the PUMAA3D Project

To enable the solution of large-scale applications on distributed memory architectures, we are designing and implementing parallel algorithms for the fundamental tasks of unstructured mesh computation. In this paper, we discuss efficient algorithms developed for two of these tasks: parallel adaptive mesh refinement and mesh partitioning. The algorithms are discussed in the context of two-dimensional finite element solution on triangular meshes, but are suitable for use with a variety of element types and with h- or p-refinement. Results demonstrating the scalability and efficiency of the refinement algorithm and the quality of the mesh partitioning are presented for several test problems on the Intel DELTA.

Freitag, Lori↗

NASA NTRS1998

Three-Dimensional High-Lift Analysis Using a Parallel Unstructured Multigrid Solver

A directional implicit unstructured agglomeration multigrid solver is ported to shared and distributed memory massively parallel machines using the explicit domain-decomposition and message-passing approach. Because the algorithm operates on local implicit lines in the unstructured mesh, special care is required in partitioning the problem for parallel computing. A weighted partitioning strategy is described which avoids breaking the implicit lines across processor boundaries, while incurring minimal additional communication overhead. Good scalability is demonstrated on a 128 processor SGI Origin 2000 machine and on a 512 processor CRAY T3E machine for reasonably fine grids. The feasibility of performing large-scale unstructured grid calculations with the parallel multigrid algorithm is demonstrated by computing the flow over a partial-span flap wing high-lift geometry on a highly resolved grid of 13.5 million points in approximately 4 hours of wall clock time on the CRAY T3E.

Mavriplis, Dimitri J.↗

NASA NTRS2019

Parallel Anisotropic Unstructured Grid Adaptation

Computational Fluid Dynamics (CFD) has become critical to the design and analysis of aerospace vehicles. Parallel grid adaptation that resolves multiple scales with anisotropy is identified as one of the challenges in the CFD Vision 2030 Study to increase the capacity and capability of CFD simulation. The Study also cautions that computer architectures are undergoing a radical change and dramatic increases in algorithm concurrency will be required to exploit full performance. This paper reviews four different methods to parallel anisotropic grid generation. They cover both ends of the spectrum: (i) using existing state-of-the-art software optimized for a single core and modifying it for parallel platforms and (ii) designing and implementing scalable software with incomplete, but rapidly maturating functionality. A brief overview for each grid adaptation system is presented in the context of a telescopic approach for multilevel concurrency. These methods employ different approaches to enable parallel execution, which provides a unique opportunity to illustrate the relative behavior of each approach. Qualitative and quantitative metric evaluations are used to draw lessons for future developments in this critical area for parallel CFD simulation.

Tsolakis, Christos↗

DOE OSTI2020

DeepClone: Lightweight State Replication of Deep Learning Models for Data Parallel Training

Training modern deep neural network (DNN) models involves complex workflows triggered by model exploration, sensitivity analysis, explainability, etc. A key primitive in this context is the ability to clone a model training instance, i.e. “fork” the training process in a potentially different direction, which enables comparisons of different evolution paths using variations of training data and model parameters. However, in a quest improve the training throughput, a mix of data parallel, model parallel, pipeline parallel and layer-wise parallel approaches are making the problem of cloning highly complex. In this paper, we explore the problem of efficient cloning under such circumstances. To this end, we leverage several properties of data-parallel training and layer-wise parallelism to design DeepClone, a cloning approach based on augmenting the execution graph to gain direct access to tensors, which are then sharded and reconstructed asynchronously in order to minimize runtime overhead, standby duration, readiness duration. Compared with state-of-art approaches, DeepClone shows orders of magnitude improvement for several classes of DNN models.

data-parallel training↗

NASA NTRSDate not supplied

Adaptive Control and Scaling Approach for the Emulation of Dynamic Sub-scale Torque Loads

Previous research by the authors proposed a control and scaling approach for emulating dynamic sub-scale torque loads. This approach produced an emulation controller that successfully regulated the dynamic behavior of a sub-scale electro-mechanical system intended to be a dynamical representation of the sub-scale turboelectric powertrain of a single-aisle commercial aircraft. The sub-scale system provides an environment without turbomachinery or rotors for the initial testing of electrified aircraft propulsion (EAP) control algorithms as they would be applied to a full-scale EAP system. The sub-scale turbomachinery/rotor torque loads were produced by electric machines (EMs) driven by the control and scaling approach, a full-scale turboelectric powertrain model, and an advanced EAP control algorithm. Although successfully tested, this approach produces an emulation controller that does not guarantee asymptotic stability. Modifying the original control law and integrating adaptive control techniques into the emulation controller allows the designer to guarantee asymptotic stability. This paper introduces the idea behind the emulation controller modifications, derives the controller, proves asymptotic stability, describes the implementation of the controller on a sub-scale electro-mechanical system intended to represent a parallel hybrid-electric turbofan engine, and describes the testing of a full-scale advanced EAP control algorithm. The turbofan engine and emulation controller performance are compared to results obtained using the previous, non-adaptive control and scaling approach.

adaptive↗

NASA NTRSDate not supplied

Adaptive Control and Scaling Approach for the Emulation of Dynamic Subscale Torque Loads

adaptive↗

DOE OSTI2018

Supporting HEP Data as the Exascale Era Approaches

We describe our work on the use of HPC data formats and storage technologies to efficiently describe, store and access High Energy Physics (HEP) data. In the HEP community, important data sets are large, currently at the scale of tens of PiB, and are expected to grow dramatically in the next decade. These data require different data representations—ranging from complex C++ objects to tabular data—that are used at the many varied stages of data analysis. Traditionally, these data have been stored in large collections of files at each stage. This approach does not scale well on HPC resources. To obtain good scalability, without requiring that analysts have parallel programming expertise, our work stresses the use of HPCoptimized tools and implicit data-parallelism. We describe data organization and the performance and scaling of data processing using examples from three HEP experiments (LArIAT, NOvA and DUNE), and for three different stages of analysis. We compare the performance of our HPC-oriented solutions to the traditional HEP approaches.

Buchanan, Norman↗

DOE OSTI2025

3D nanolithography with metalens arrays and spatially adaptive illumination

The growing demand for advanced materials, miniaturized devices and integrated microsystems calls for the reliable fabrication of complex, multiscale, three-dimensional (3D) architectures, a need increasingly addressed through light-based and laser-based processes. However, owing to the field-of-view (FOV) limitations of conventional imaging optics, existing 3D laser nanofabrication techniques face fundamental challenges in throughput, proximity error and stitching defects on the path to scaling. Here, in this study, we present a scalable 3D nanofabrication platform that uses a metalens-generated focal spot array to parallelize two-photon lithography (TPL) beyond centimetre-scale write field areas. Metalenses are ideally suited for producing submicron-scale focal spots for high-throughput nanolithography, as they uniquely feature large numerical apertures (NAs), immersion media compatibility and large-scale manufacturability. We experimentally demonstrate a printing system that uses a 12-cm 2 metalens array to produce more than 120,000 cooperative focal spots, corresponding to a throughput exceeding 10 8 voxels s −1 . By programmatically patterning the focal spot array using a spatial light modulator (SLM), an adaptive parallel printing strategy is developed for precise greyscale linewidth modulation and choreographed printing of semiperiodic and fully aperiodic 3D geometries. We demonstrate parallel printing of replicated microstructures (>50 M microparticles per day), centimetre-scale 3D architectures with feature sizes down to 113 nm, and photonic and mechanical metamaterials. This work demonstrates the potential of 3D nanolithography towards wafer-scale production, showing how TPL could be used at scale for applications in microelectronics, biomedicine, quantum technology and high-energy laser targets.

Materials science↗

DOE OSTI2020

NESSi : The N on- E quilibrium S ystems S imulation package

The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump–probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation processes. Nonequilibrium Green’s functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. Here, we present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green’s functions on the L-shaped Kadanoff–Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green’s functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green’s functions. The library employs a discretization of the Kadanoff–Baym contour into time points and a high-order implementation of integration routines. The total integrated error scales up to $\mathcal{O}(N^{-7})$, which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

A PETSc Parallel-in-Time Solver based on MGRIT algorithm

We address the development of a modular implementation of the MGRIT (MultiGrid-In-Time) algorithm to solve linear and nonlinear systems that arise from the discretization of evolutionary models with a parallel-in-time approach in the context of the PETSc (the Portable, Extensible Toolkit for Scientific computing) library. Our aim is to give the opportunity of predicting the performance gain achievable when using the MGRIT approach instead of the Time Stepping integrator (TS). To this end, we analyze the performance parameters of the algorithm that provide a-priori the best number of processing elements and grid levels to use to address the scaling of MGRIT, regarded as a parallel iterative algorithm proceeding along the time dimension.

Mele, Valeria↗

DOE OSTI2024

Parallel Randomized Tucker Decomposition Algorithms

The Tucker tensor decomposition is a natural extension of the singular value decomposition (SVD) to multiway data. Here, we propose to accelerate Tucker tensor decomposition algorithms by using randomization and parallelization. We present two algorithms that scale to large data and many processors, significantly reduce both computation and communication cost compared to previous deterministic and randomized approaches, and obtain nearly the same approximation errors. The key idea in our algorithms is to perform randomized sketches with Kronecker-structured random matrices, which reduces computation compared to unstructured matrices and can be implemented using a fundamental tensor computational kernel. We provide probabilistic error analysis of our algorithms and implement a new parallel algorithm for the structured randomized sketch. Our experimental results demonstrate that our combination of randomization and parallelization achieves accurate Tucker decompositions much faster than alternative approaches. We observe up to a 16X speedup over the fastest deterministic parallel implementation on 3D simulation data.

Tucker decompositions↗

NASA NTRS1992

A low-altitude mechanism for mesoscale dynamics, structure, and current filamentation in the discrete aurora

The 2D nonlinear evolution of the ionization-driven adiabatic auroral arc instability is studied. We find: (1) the adiabatic auroral arc instability can fully develop on time scales of tens to hundreds of seconds and on spatial scales of tens to hundreds of kilometers; (2) the evolution of this instability leads to nonlinear 'hook-shaped' conductivity structures: (3) this instability can lead to parallel current filamentation over a wide range of scale sizes; and (4) the k-spectra of the density, electric field, and parallel current develop into inverse power laws in agreement with satellite observations. Comparison with mesoscale auroral phenomenology and current filamentation structures is made.

Keskinen, M. J.↗

DOE OSTI2019

A Shift Selection Strategy for Parallel Shift-Invert Spectrum Slicing in Symmetric Self-Consistent Eigenvalue Computation

The central importance of large scale eigenvalue problems in scientific computation necessitates the development massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine treatment of eigenvalue problems with dimensions on the order of hundreds of thousands on the world's largest supercomputers. In cases where dense treatments are not feasible, Krylov subspace methods offer an attractive alternative due to the fact that they do not require storage of the problem matrices. However, demonstration of scalability of either of these classes of eigenvalue algorithms on computing architectures capable of expressing excessive parallelism is non-trivial due to communication requirements and serial bottlenecks, respectively. In this work, we introduce the SISLICE method: a parallel shift-invert algorithm for the solution of the symmetric self-consistent field (SCF) eigenvalue problem. The SISLICE method drastically reduces the communication requirement of current parallel shift-invert eigenvalue algorithms through various shift selection and migration techniques based on density of states estimation and k-means clustering, respectively. This work demonstrates the robustness and parallel performance of the SISLICE method on a representative set of SCF eigenvalue problems and outlines research directions which will be explored in future work.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Parallel Computing for Module-Based Computational Experiment

Large-scale scientific code plays an important role in scientific researches. In order to facilitate module and element evaluation in scientific applications, we introduce a unit testing framework and describe the demand for module-based experiment customization. We then develop a parallel version of the unit testing framework to handle long-term simulations with a large amount of data. Specifically, we apply message passing based parallelization and I/O behavior optimization to improve the performance of the unit testing framework and use profiling result to guide the parallel process implementation. Finally, we present a case study on litter decomposition experiment using a standalone module from a large-scale Earth System Model. This case study is also a good demonstration on the scalability, portability, and high-efficiency of the framework.

Yao, Zhuo↗

DOE OSTI2022

Novel Solver Algorithms for Nearly Singular Linear Systems Arising in Combustion Modelling

Direct Numerical Simulations of realistic combustion devices are extremely challenging due to the wide separation of scales in the simulation, for example an internal combustion (IC) engine chamber, and the flame thickness of a high-pressure flame. The PeleLMeX solver uses adaptive mesh refinement (AMR) to evolve multi-species reacting flows in the low Mach number limit at the Exascale and relies on an embedded boundary (EB) approach to represent complex geometries. In that framework, the EB geometries often give rise to very small cut-cells along the boundary, which translate into extreme ill-conditioning of the pressure-projection, with eigenvalues that span 15-16 orders of magnitude. In this talk, we focus on the case of a typical IC piston bowl geometry for which we present on a novel approach towards solving these nearly singular linear systems with ILU-based, C-AMG smoothers on massively parallel architectures. In particular, we use scaling and equilibration algorithms to handle the non-normality of the upper triangular factors. This enables us to approximate the highly sequential triangular solve algorithm, embedded in the AMG smoothing-solve phase, with Jacobi iterations. This approximation can be written as a convergent Neumann series whose terms are composed of highly parallel sparse matrix vector multiplications. The result is an algorithm that substantially decreases setup and solve time, compared to state-of-the-art, for these challenging linear systems.

combustion modelling↗