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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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At least 19 records

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↗

Examination of Semi-Analytical Solution Methods in the Coarse Operator of Parareal Algorithm for Power System Simulation

With continuing advances in high-performance parallel computing platforms, parallel algorithms have become powerful tools for development of faster than real-time power system dynamic simulations. In particular, it has been demonstrated in recent years that parallel-in-time (Parareal) algorithms have the potential to achieve such an ambitious goal. Here, the selection of a fast and reasonably accurate coarse operator of the Parareal algorithm is crucial for its effective utilization and performance. This paper examines semi-analytical solution (SAS) methods as the coarse operators of the Parareal algorithm and explores performance of the SAS methods to the standard numerical time integration methods. Two promising time-power series-based SAS methods were considered; Adomian decomposition method and Homotopy analysis method with a windowing approach for improving the convergence. Numerical performance case studies on 10-generator 39-bus system and 327-generator 2383-bus system were performed for these coarse operators over different disturbances, evaluating the number of Parareal iterations, computational time, and stability of convergence. All the coarse operators tested with different scenarios have converged to the same corresponding true solution (if they are convergent) and the SAS methods provide comparable computational speed, while having more stable convergence to the true solution in many cases.

97 MATHEMATICS AND COMPUTING↗

SERGHEI (SERGHEI-SWE) v1.0: a performance-portable high-performance parallel-computing shallow-water solver for hydrology and environmental hydraulics

The Simulation EnviRonment for Geomorphology, Hydrodynamics, and Ecohydrology in Integrated form (SERGHEI) is a multi-dimensional, multi-domain, and multi-physics model framework for environmental and landscape simulation, designed with an outlook towards Earth system modelling. At the core of SERGHEI's innovation is its performance-portable high-performance parallel-computing (HPC) implementation, built from scratch on the Kokkos portability layer, allowing SERGHEI to be deployed, in a performance-portable fashion, in graphics processing unit (GPU)-based heterogeneous systems. In this work, we explore combinations of MPI and Kokkos using OpenMP and CUDA backends. In this contribution, we introduce the SERGHEI model framework and present with detail its first operational module for solving shallow-water equations (SERGHEI-SWE) and its HPC implementation. This module is designed to be applicable to hydrological and environmental problems including flooding and runoff generation, with an outlook towards Earth system modelling. Its applicability is demonstrated by testing several well-known benchmarks and large-scale problems, for which SERGHEI-SWE achieves excellent results for the different types of shallow-water problems. Finally, SERGHEI-SWE scalability and performance portability is demonstrated and evaluated on several TOP500 HPC systems, with very good scaling in the range of over 20 000 CPUs and up to 256 state-of-the art GPUs.

58 GEOSCIENCES↗

Probing Particle Impingement in Boilers Using High-Performance Computing with Parallel CPUs and GPUs

The major goals of the project are to calculate and analyze particle impingement within boilers, quantify effects of particulates in boilers, and predict damage rates of boilers under different cycling modes. Collectively, these initiatives develop insight into existing coal plant challenges using advanced modeling tools, particularly those leveraging high-performance computing resources. High-performance CFD computing forms a central theme in this project that will employ a high degree of coordination and communication between these initiatives to realize a final, rigorously sound, and validated computational capability upon completion. These results will create a holistic, comprehensive, systems-level assessment of damage rates under different cycling modes. Together, these objectives will develop critical insight into damage mechanisms in existing coal plant challenges for accurately and efficiently assessing operating performance in fossil energy power plants.

20 FOSSIL-FUELED POWER PLANTS↗

International ACM Symposium on High Performance Parallel and Distributed Computing Conference for 2017, 2018, 2019, and 2020

The 28th ACM HPDC Conference was held in Phoenix, Arizona, June 24 and 28, 2019 (hpdc.org/2019), that was colocated with ACM FCRC 2019 (fcrc.acm.org). During the conference, Prof. Geoffrey Fox, Indiana University, was given the HPDC Achievement Award for 2019. Prof gave a keynote speech entitled “Perspectives on High-Performance Computing in a Big Data World. In addition, to the keynote speakers from HPDC and FCRC conferences, the conference organized successfully five workshops and one Ph.D. forum. The ACM FCRC had a total of 2700 attendees, and HPDC had a total of 120 attendees that included 32 students. We have used the DOE sponsorship to support the conference proceedings that acknowledge the DoE support and partially supported the travel to the HPDC PC meeting, Keynote speaker accommodation, best papers, presentation and poster award.

42 ENGINEERING↗

Simulating the Impact of Dynamic Rerouting on Metropolitan-scale Traffic Systems

The rapid introduction of mobile navigation aides that use real-time road network information to suggest alternate routes to drivers is making it more difficult for researchers and government transportation agencies to understand and predict the dynamics of congested transportation systems. Computer simulation is a key capability for these organizations to analyze hypothetical scenarios; however, the complexity of transportation systems makes it challenging for them to simulate very large geographical regions, such as multi-city metropolitan areas. In this article, we describe enhancements to the Mobiliti parallel traffic simulator to model dynamic rerouting behavior with the addition of vehicle controller actors and vehicle-to-controller reroute requests. The simulator is designed to support distributed-memory parallel execution using discrete event simulation and be scalable on high-performance computing platforms. We demonstrate the potential of the simulator by analyzing the impact of varying the population penetration rate of dynamic rerouting on the San Francisco Bay Area road network. Using high-performance parallel computing, we can simulate a day in the San Francisco Bay Area with 19 million vehicle trips with 50 percent dynamic rerouting penetration over a road network with 0.5 million nodes and 1 million links in less than three minutes. We present a sensitivity study on the dynamic rerouting parameters, discuss the simulator’s parallel scalability, and analyze system-level impacts of changing the dynamic rerouting penetration. Furthermore, we examine the varying effects on different functional classes and geographical regions and present a validation of the simulation results compared to real-world data.

97 MATHEMATICS AND COMPUTING↗

ARENA: Asynchronous Reconfigurable Accelerator Ring to Enable Data-Centric Parallel Computing

The next generation HPC and data centers are likely to be reconfigurable and data-centric due to the trend of hardware specialization and the emergence of data-driven applications. In this work, we propose ARENA – an asynchronous reconfigurable accelerator ring architecture as a potential scenario on how the future HPC and data centers will be like. Despite using the coarse-grained reconfigurable arrays (CGRAs) as the substrate platform, our key contribution is not only the CGRA-cluster design itself, but also the ensemble of a new architecture and programming model that enables asynchronous tasking across a cluster of reconfigurable nodes, so as to bring specialized computation to the data rather than the reverse. We presume distributed data storage without asserting any prior knowledge on the data distribution. Hardware specialization occurs at runtime when a task finds the majority of data it requires are available at the present node. In other words, we dynamically generate specialized CGRA accelerators where the data reside. The asynchronous tasking for bringing computation to data is achieved by circulating the task token, which describes the dataflow graphs to be executed for a task, among the CGRA cluster connected by a fast ring network. Evaluations on a set of HPC and data-driven applications across different domains show that ARENA can provide better parallel scalability with reduced data movement (53.9 percent). Compared with contemporary compute-centric parallel models, ARENA can bring on average 4.37× speedup. The synthesized CGRAs and their task-dispatchers only occupy 2.93mm 2 chip area under 45nm process technology and can run at 800MHz with on average 759.8mW power consumption. ARENA also supports the concurrent execution of multi-applications, offering ideal architectural support for future high-performance parallel computing and data analytics systems.

97 MATHEMATICS AND COMPUTING↗

GridOPTICS/GridPACK

GridPACK is a software framework consisting of a set of modules designed to simplify the development of programs that model the power grid and run on parallel, high performance computing platforms. It also contains several fully developed applications, including powerflow, dynamic simulation, state estimation, Kalman filter analysis (dynamic state estimation), contingency analysis and real time path rating. These applications can be used either standalone or as components in more complicated workflows that combine several different types of application together. The framework modules are available as a combination of libraries and software templates and consist of components for setting up and distributing power grid networks, support for modeling the behavior of individual buses and branches in the network, converting the network models to the corresponding algebraic equations, and parallel routines for manipulating and solving large algebraic systems. The framework also contains a module for distributing tasks evenly amongst computing resources, even if individual tasks vary widely in their execution times. Additional modules support input and output, basic statistical analysis of contingency based calculations, distributed data structures, as well as basic profiling and error management.

Palmer, Bruce↗

Xcompact3D: An open-source framework for solving turbulence problems on a Cartesian mesh

Xcompact3D is a Fortran 90–95 open-source framework designed for fast and accurate simulations of turbulent flows, targeting CPU-based supercomputers. It is an evolution of the flow solver Incompact3D which was initially designed in France in the mid-90’s for serial processors to solve the incompressible Navier–Stokes equations. Incompact3D was then ported to parallel High Performance Computing (HPC) systems in the early 2010’s. Very recently the capabilities of Incompact3D have been extended so that it can now tackle more flow regimes (from incompressible flows to compressible flows at low Mach numbers), resulting in the design of a new user-friendly framework called Xcompact3D. The present manuscript presents an overview of Xcompact3D with a particular focus on its functionalities, its ready-to-run simulations and a few case studies to demonstrate its impact.

17 WIND ENERGY↗

PFLOTRAN 5

PFLOTRAN leverages massively parallel, high performance computing to simulate large-scale non-isothermal multiphase flow, multicomponent reactive transport and electrical resistivity tomography (ERT) problems in the subsurface environment. Researchers have employed PFLOTRAN to simulate these Earth system processes on leadership class supercomputers for over two decades. The code is designed to predict the future estate of environmental systems and better inform stakeholders in the regulatory decision making process (e.g., fate of contaminants, long-term stewardship for nuclear waste, impact of climate change, etc.). A diverse team of scientists oversees PFLOTRAN development and maintenance under an open-source licensing agreement and manages contributions from an international community of researchers.

Hammond, Glenn↗

Evaluation of PETSc on a Heterogeneous Architecture, the OLCF Summit System: Part II - Basic Communication Performance

Nearest-neighbor communication is at the heart of many high-performance parallel computations. We report on the performance of such communication on the Oak Ridge Leadership Computing Facility system Summit in the context of the PETSc communication module. The analysis in this report includes basic Ping-Pong point-to-point communication and regular and irregular nearest-neighbor communication.

97 MATHEMATICS AND COMPUTING↗

HPC-enabled computation of demand models at scale

The purpose of this project is to examine the energy impact of urban-scale traffic for the Los Angeles Basin by developing and implementing a scalable traffic assignment model. An energy optimization function will be posed and when integrated into the optimization code for travel assignment it can be mathematically proven to converge. The energy optimization function can then be compared to the typical travel time optimization that is traditionally used in traffic assignment models. The analysis will begin with static traffic assignment models with the routing for all origin and destinations computed in parallel on high performance computing facilities. Convergence of the numerical methods rely on the solution of convex programs (or extensions of these). This step will mostly consist of demonstrating the ability to parallelize the Frank Wolfe algorithm on various platforms.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

HPC4Mobilty w/ UCB

The purpose of this project is to examine the energy impact of urban-scale traffic for the Los Angeles Basin by developing and implementing a scalable traffic assignment model. An energy optimization function will be posed and when integrated into the optimization code for travel assignment it can be mathematically proven to converge. The energy optimization function can then be compared to the typical travel time optimization that is traditionally used in traffic assignment models. The analysis will begin with static traffic assignment models with the routing for all origin and destinations computed in parallel on high performance computing facilities. Convergence of the numerical methods rely on the solution of convex programs (or extensions of these). This step will mostly consist of demonstrating the ability to parallelize the Frank Wolfe algorithm on various platforms. This work will contribute to LBNL’s efforts to develop new processes, analytical tools, program designs, and business models to advance the state of the art in next-generation sustainable transportation solutions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Profiling the BLAST bioinformatics application for load balancing on high-performance computing clusters

Abstract Background The Basic Local Alignment Search Tool (BLAST) is a suite of commonly used algorithms for identifying matches between biological sequences. The user supplies a database file and query file of sequences for BLAST to find identical sequences between the two. The typical millions of database and query sequences make BLAST computationally challenging but also well suited for parallelization on high-performance computing clusters. The efficacy of parallelization depends on the data partitioning, where the optimal data partitioning relies on an accurate performance model. In previous studies, a BLAST job was sped up by 27 times by partitioning the database and query among thousands of processor nodes. However, the optimality of the partitioning method was not studied. Unlike BLAST performance models proposed in the literature that usually have problem size and hardware configuration as the only variables, the execution time of a BLAST job is a function of database size, query size, and hardware capability. In this work, the nucleotide BLAST application BLASTN was profiled using three methods: shell-level profiling with the Unix “time” command, code-level profiling with the built-in “profiler” module, and system-level profiling with the Unix “gprof” program. The runtimes were measured for six node types, using six different database files and 15 query files, on a heterogeneous HPC cluster with 500+ nodes. The empirical measurement data were fitted with quadratic functions to develop performance models that were used to guide the data parallelization for BLASTN jobs. Results Profiling results showed that BLASTN contains more than 34,500 different functions, but a single function, RunMTBySplitDB, takes 99.12% of the total runtime. Among its 53 child functions, five core functions were identified to make up 92.12% of the overall BLASTN runtime. Based on the performance models, static load balancing algorithms can be applied to the BLASTN input data to minimize the runtime of the longest job on an HPC cluster. Four test cases being run on homogeneous and heterogeneous clusters were tested. Experiment results showed that the runtime can be reduced by 81% on a homogeneous cluster and by 20% on a heterogeneous cluster by re-distributing the workload. Discussion Optimal data partitioning can improve BLASTN’s overall runtime 5.4-fold in comparison with dividing the database and query into the same number of fragments. The proposed methodology can be used in the other applications in the BLAST+ suite or any other application as long as source code is available.

59 BASIC BIOLOGICAL SCIENCES↗

Advances in Multi-Physics Modeling for Parallel Finite Element Code Suite ACE3P

SLAC developed ACE3P code suite is a comprehensive set of parallel finite-element codes for multi-physics modeling of particle accelerators. Running on massively parallel computer platforms for high fidelity and high accuracy simulation, ACE3P enables rapid virtual prototyping of accelerator and RF component design, optimization and analysis. Furthermore, recent advances of ACE3P have been focused on the implementation of advanced numerical algorithms, enhancement of multi-physics capabilities, and improvement of code performance on state-of-the-art high performance computing (HPC) platforms for large-scale RF modeling in accelerator applications and beyond. In this paper, we will present a nonlinear electromagnetic (EM) eigensolver for damping calculation of resonant modes for cavities coupled with waveguides, the thermal solver for accurate evaluation of heat loads in superconducting RF (SRF) cavity power coupler, the elastic solver for investigation of SRF cavity cryomodule (CM) bowing due to thermal effect, the frequency domain mechanical solver for studying SRF cavity mechanical oscillation modes, the particle tracking code for dark current simulation in SRF CM using a hybrid MPI+OpenMP parallel programing model, the time domain solver for high fidelity modeling of EM wave propagation for medical device in human body.

97 MATHEMATICS AND COMPUTING↗

h5bench: A unified benchmark suite for evaluating HDF5 I/O performance on pre‐exascale platforms

Summary Parallel I/O is a critical technique for moving data between compute and storage subsystems of supercomputers. With massive amounts of data produced or consumed by compute nodes, high‐performant parallel I/O is essential. I/O benchmarks play an important role in this process; however, there is a scarcity of I/O benchmarks representative of current workloads on HPC systems. Toward creating representative I/O kernels from real‐world applications, we have created h5bench , a set of I/O kernels that exercise hierarchical data format version 5 (HDF5) I/O on parallel file systems in numerous dimensions. Our focus on HDF5 is due to the parallel I/O library's heavy usage in various scientific applications running on supercomputing systems. The various tests benchmarked in the h5bench suite include I/O operations (read and write), data locality (arrays of basic data types and arrays of structures), array dimensionality (one‐dimensional arrays, two‐dimensional meshes, three‐dimensional cubes), I/O modes (synchronous and asynchronous). In this paper, we present the observed performance of h5bench executed along several of these dimensions on existing supercomputers (Cori and Summit) and pre‐exascale platforms (Perlmutter, Theta, and Polaris). h5bench measurements can be used to identify performance bottlenecks and their root causes and evaluate I/O optimizations. As the I/O patterns of h5bench are diverse and capture the I/O behaviors of various HPC applications, this study will be helpful to the broader supercomputing and I/O community.

97 MATHEMATICS AND COMPUTING↗

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

The predominance of Kohn–Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software implementations which are capable of leveraging the latest advances in modern high-performance computing (HPC). With recent trends in HPC leading toward increasing reliance on heterogeneous accelerator-based architectures such as graphics processing units (GPU), existing code bases must embrace these architectural advances to maintain the high levels of performance that have come to be expected for these methods. In this work, we purpose a three-level parallelism scheme for the distributed numerical integration of the exchange-correlation (XC) potential in the Gaussian basis set discretization of the Kohn–Sham equations on large computing clusters consisting of multiple GPUs per compute node. In addition, we purpose and demonstrate the efficacy of the use of batched kernels, including batched level-3 BLAS operations, in achieving high levels of performance on the GPU. We demonstrate the performance and scalability of the implementation of the purposed method in the NWChemEx software package by comparing to the existing scalable CPU XC integration in NWChem.

97 MATHEMATICS AND COMPUTING↗

Designing a parallel Feel-the-Way clustering algorithm on HPC systems

This paper introduces a new parallel clustering algorithm, named Feel-the-Way clustering algorithm, that provides better or equivalent convergence rate than the traditional clustering methods by optimizing the synchronization and communication costs. Our algorithm design centers on how to optimize three factors simultaneously: reduced synchronizations, improved convergence rate, and retained same or comparable optimization cost. To compare the optimization cost, we use the Sum of Square Error (SSE) cost as the metric, which is the sum of the square distance between each data point and its assigned clusters. Compared with the traditional MPI k-means algorithm, the new Feel-the-Way algorithm requires less communications among participating processes. As for the convergence rate, the new algorithm requires fewer number of iterations to converge. As for the optimization cost, it obtains the SSE costs that are close to the k-means algorithm. In the paper, we first design the full-step Feel-the-Way k-means clustering algorithm that can significantly reduce the number of iterations that are required by the original k-means clustering method. Next, we improve the performance of the full-step algorithm by adopting an optimized sampling-based approach, named reassignment-history-aware sampling. Our experimental results show that the optimized sampling-based Feel-the-Way method is significantly faster than the widely used k-means clustering method, and can provide comparable optimization costs. More extensive experiments with several synthetic datasets and real-world datasets (e.g., MNIST, CIFAR-10, ENRON, and PLACES-2) show that the new parallel algorithm can outperform the open source MPI k-means library by up to 110% on a high-performance computing system using 4,096 CPU cores. In addition, the new algorithm can take up to 51% fewer iterations to converge than the k-means clustering algorithm.

97 MATHEMATICS AND COMPUTING↗