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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The development of laser-plasma interaction program LAP3D on thousands of processors

Modeling laser-plasma interaction (LPI) processes in real-size experiments scale is recognized as a challenging task. For explorering the influence of various instabilities in LPI processes, a three-dimensional laser and plasma code (LAP3D) has been developed, which includes filamentation, stimulated Brillouin backscattering (SBS), stimulated Raman backscattering (SRS), non-local heat transport and plasmas flow computation modules. In this program, a second-order upwind scheme is applied to solve the plasma equations which are represented by an Euler fluid model. Operator splitting method is used for solving the equations of the light wave propagation, where the Fast Fourier translation (FFT) is applied to compute the diffraction operator and the coordinate translations is used to solve the acoustic wave equation. The coupled terms of the different physics processes are computed by the second-order interpolations algorithm. In order to simulate the LPI processes in massively parallel computers well, several parallel techniques are used, such as the coupled parallel algorithm of FFT and fluid numerical computation, the load balance algorithm, and the data transfer algorithm. Now the phenomena of filamentation, SBS and SRS have been studied in low-density plasma successfully with LAP3D. Scalability of the program is demonstrated with a parallel efficiency above 50% on about ten thousand of processors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Multi-level parallelization of quantum-chemical calculations

Here, strategies for multiple-level parallelizations of quantum-mechanical calculations are discussed, with an emphasis on using groups of workers for performing parallel tasks. These parallel programming models can be used for a variety ab initio quantum chemistry approaches, including the fragment molecular orbital method and replica-exchange molecular dynamics. Strategies for efficient load balancing on problems of increasing granularity are introduced and discussed. A four-level parallelization is developed based on a multi-level hierarchical grouping, and a high parallel efficiency is achieved on the Theta supercomputer using 131 072 OpenMP threads.

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

A parallel, distributed memory implementation of the adaptive sampling configuration interaction method

The many-body simulation of quantum systems is an active field of research that involves several different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to leverage the latest advances in modern high-performance computing. Selected configuration interaction (sCI) methods have seen extensive usage and development in recent years. However, the development of sCI methods targeting massively parallel resources has been explored only in a few research works. Here, we present a parallel, distributed memory implementation of the adaptive sampling configuration interaction approach (ASCI) for sCI. In particular, we will address the key concerns pertaining to the parallelization of the determinant search and selection, Hamiltonian formation, and the variational eigenvalue calculation for the ASCI method. Load balancing in the search step is achieved through the application of memory-efficient determinant constraints originally developed for the ASCI-PT2 method. The presented benchmarks demonstrate near optimal speedup for ASCI calculations of Cr 2 (24e, 30o) with 10 6 , 10 7 , and 3 × 10 8 variational determinants on up to 16 384 CPUs. Importantly, to the best of the authors’ knowledge, this is the largest variational ASCI calculation to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Cryogenic aspects of a 20 MW class low-temperature superconducting generator for the renewables industry

In this paper we give a progress update on the cryogenic design for cooling a 20 MW class, partially superconducting generator with stationary field coils for offshore wind renewables industry [1-2]. This is a continuation of an earlier program on a 10 MW system dating back ten years. Whereas this new power rating increase leads to a radial diameter expansion of the superconducting field coils from 4 to > 9.5 m, it maintains the axial length. We show the design based on this scaled up with enlarged diameter. The field coil size increase asks for higher cooling power that leads to a bigger cold box size to accommodate the cryocoolers. In the design, as many as 8 cryocoolers can be accessed and serviced from the nacelle that houses the main cryogenic components. A typical thermal load balance sheet with all components is given and compared against the available cryocooler cooling power at different operating conditions. Due to the cryocoolers’ local point of contact cooling within the nacelle, the temperature gradient of the thermal shield that fully encloses the cold mass with its embedded field coils needs to be balanced out to minimize the heat burden on the field coils. This requires additional analytical efforts and implementation of further design features. The extended nacelle houses the cold box with its cryogenic infrastructure. The interface for the envisaged cryogenic pushbutton closed-loop circulating system remains invisible, requires no handling of cryogenic liquids and is hermetically closed. The field coil diameter increase also leads to a greater initial helium gas storage volume. In addition, it requires higher initial room temperature fill pressure within the toroidal helium vapor storage tanks and in cooling tubes connecting to the cryocoolers. The toroidal helium gas tanks are thermally coupled with the thermal shield so that helium convection inside the storage tank can improve heat transfer and reduce the temperature gradient of the thermal shield. Besides those heat transfer challenges, additional mechanical strain within this large structure is exerted on the torque tubes during initial cooldown and when energizing field coils. Some of those design challenges are quite unexpected, leading to novel workarounds in order to maintain the chosen cooling strategy. Finally, we assess those design limitations in view of further cryogenic scalability with emphasis on manufacturability and assembly.

cryogenics↗
DOE OSTI2021

COMPASO : A new halo finder for competitive assignment to spherical overdensities

We describe a new method (compaso) for identifying groups of particles in cosmological N-body simulations. compaso builds upon existing spherical overdensity (SO) algorithms by taking into consideration the tidal radius around a smaller halo before competitively assigning halo membership to the particles. In this way, the compaso finder allows for more effective deblending of haloes in close proximity as well as the formation of new haloes on the outskirts of larger ones. This halo-finding algorithm is used in the abacussummit suite of N-body simulations, designed to meet the cosmological simulation requirements of the Dark Energy Spectroscopic Instrument (DESI) survey. compaso is developed as a highly efficient on-the-fly group finder, which is crucial for enabling good load-balancing between the GPU and CPU and the creation of high-resolution merger trees. In this paper, we describe the halo-finding procedure and its particular implementation in abacus, accompanying it with a qualitative analysis of the finder. We test the robustness of the compaso catalogues before and after applying the cleaning method described in an accompanying paper and demonstrate its effectiveness by comparing it with other validation techniques. We then visualize the haloes and their density profiles, finding that they are well fit by the NFW formalism. Finally, we compare other properties such as radius–mass relationships and two-point correlation functions with that of another widely used halo finder, rockstar.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach and paper, the theoretical modeling and scaling laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. Finally, these two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.

36 MATERIALS SCIENCE↗
DOE OSTI2019

LP-BNN: Ultra-low-Latency BNN Inference with Layer Parallelism

High inference latency seriously limits the deployment of DNNs in real-time domains such as autonomous driving, robotic control, and many others. To address this emerging challenge, researchers have proposed approximate DNNs with reduced precision, e.g., Binarized Neural Networks (BNNs). While BNNs can be built to have little loss in accuracy, latency reduction still has much room for improvement. In this paper, we propose a single-FPGA-based BNN accelerator that achieves microsecond-level ultra-low-latency inference of ImageNet, LP- BNN. We obtain this performance via several design optimizations. First, we optimize the network structure by removing Batch Normalization (BN) functions which leads to significant latency in BNNs without any loss on accuracy. Second, we propose a parameterized architecture which is based on layer parallelism and supports nearly perfect load balancing for various types of BNNs. Third, we fuse all the convolution layers and the first fully connected layer. We process them in parallel through fine- grained inter-layer pipelining. With our proposed accelerator, the inference of binarized AlexNet, VGGNet, and ResNet are completed within 21.5µs, 355µs, and 67.8µs respectively, with no loss in accuracy as compared with other BNN implementations.

Geng, Tong↗
DOE OSTI2013

Accelerating semantic graph databases on commodity clusters

We are developing a full software system for accelerating semantic graph databases on commodity cluster that scales to hundreds of nodes while maintaining constant query throughput. Our framework comprises a SPARQL to C++ compiler, a library of parallel graph methods and a custom multithreaded runtime layer, which provides a Partitioned Global Address Space (PGAS) programming model with fork/join parallelism and automatic load balancing over a commodity clusters. We present preliminary results for the compiler and for the runtime.

commodity clusters↗
DOE OSTI2013

Large Scale Parallel Solution of Incompressible Flow Problems Using Uintah and Hypre

The Uintah Software framework was developed to provide an environment for solving fluid-structure interaction problems on structured adaptive grids on large-scale, long-running, data-intensive problems. Uintah uses a combination of fluid-flow solvers and particle-based methods for solids together with a novel asynchronous task-based approach with fully automated load balancing. As Uintah is often used to solve incompressible flow problems in combustion applications it is important to have a scalable linear solver. While there are many such solvers available, the scalability of those codes varies greatly. The hypre software offers a range of solvers and pre-conditioners for different types of grids. The weak scalability of Uintah and hypre is addressed for particular examples of both packages when applied to a number of incompressible flow problems. After careful software engineering to reduce startup costs, much better than expected weak scalability is seen for up to 100K cores on NSFs Kraken architecture and up to260K cpu cores, on DOEs new Titan machine. The scalability is found to depend in a crtitical way on the choice of algorithm used by hypre for a realistic application problem.

Computer Science↗
DOE OSTI2016

Flexible Data-Aware Scheduling for Workflows over an In-Memory Object Store

This paper explores novel techniques for improving the performance of many-task workflows based on the Swift scripting language. We propose novel programmer options for automated distributed data placement and task scheduling. These options trigger a data placement mechanism used for distributing intermediate workflow data over the servers of Hercules, a distributed key-value store that can be used to cache file system data. We demonstrate that these new mechanisms can significantly improve the aggregated throughput of many-task workflows with up to 86x, reduce the contention on the shared file system, exploit the data locality, and trade off locality and load balance.

Duro, Francisco Rodrigo↗
DOE OSTI2017

AMRZone: A Runtime AMR Data Sharing Framework For Scientific Applications

Frameworks that facilitate runtime data sharing across multiple applications are of great importance for scientific data analytics. Although existing frameworks work well over uniform mesh data, they can not effectively handle adaptive mesh refinement (AMR) data. Among the challenges to construct an AMR-capable framework include: (1) designing an architecture that facilitates online AMR data management; (2) achieving a load-balanced AMR data distribution for the data staging space at runtime; and (3) building an effective online index to support the unique spatial data retrieval requirements for AMR data. Towards addressing these challenges to support runtime AMR data sharing across scientific applications, we present the AMRZone framework. Experiments over real-world AMR datasets demonstrate AMRZone's effectiveness at achieving a balanced workload distribution, reading/writing large-scale datasets with thousands of parallel processes, and satisfying queries with spatial constraints. Moreover, AMRZone's performance and scalability are even comparable with existing state-of-the-art work when tested over uniform mesh data with up to 16384 cores; in the best case, our framework achieves a 46% performance improvement.

Zhang, Wenzhao↗
DOE OSTI2015

Locality Aware Concurrent Start for Stencil Applications

Stencil computations are at the heart of many physical simulations used in scientific codes. Thus, there exists a plethora of optimization efforts for this family of computations. Among these techniques, tiling techniques that allow concurrent start have proven to be very efficient in providing better performance for these critical kernels. Nevertheless, with many core designs being the norm, these optimization techniques might not be able to fully exploit locality (both spatial and temporal) on multiple levels of the memory hierarchy without compromising parallelism. It is no longer true that the machine can be seen as a homogeneous collection of nodes with caches, main memory and an interconnect network. New architectural designs exhibit complex grouping of nodes, cores, threads, caches and memory connected by an ever evolving network-on-chip design. These new designs may benefit greatly from carefully crafted schedules and groupings that encourage parallel actors (i.e. threads, cores or nodes) to be aware of the computational history of other actors in close proximity. In this paper, we provide an efficient tiling technique that allows hierarchical concurrent start for memory hierarchy aware tile groups. Each execution schedule and tile shape exploit the available parallelism, load balance and locality present in the given applications. We demonstrate our technique on the Intel Xeon Phi architecture with selected and representative stencil kernels. We show improvement ranging from 5.58% to 31.17% over existing state-of-the-art techniques.

Locality Aware execution, jagged tiling↗
DOE OSTI2015

Large Scale Frequent Pattern Mining using MPI One-Sided Model

In this paper, we propose a work-stealing runtime --- Library for Work Stealing LibWS --- using MPI one-sided model for designing scalable FP-Growth --- {\em de facto} frequent pattern mining algorithm --- on large scale systems. LibWS provides locality efficient and highly scalable work-stealing techniques for load balancing on a variety of data distributions. We also propose a novel communication algorithm for FP-growth data exchange phase, which reduces the communication complexity from state-of-the-art O(p) to O(f + p/f) for p processes and f frequent attributed-ids. FP-Growth is implemented using LibWS and evaluated on several work distributions and support counts. An experimental evaluation of the FP-Growth on LibWS using 4096 processes on an InfiniBand Cluster demonstrates excellent efficiency for several work distributions (87\% efficiency for Power-law and 91% for Poisson). The proposed distributed FP-Tree merging algorithm provides 38x communication speedup on 4096 cores.

Vishnu, Abhinav↗
DOE OSTI2026

From Cell to System: Accelerated hpc Simulations of BESS Aging under Frequency Regulation and Arbitrage use cases

Lithium-ion battery energy storage systems (BESS) packs have emerged as a leading solution for grid-scale energy storage, enhancing resiliency and balancing load fluctuations. Yet, experimental characterization of large-format LIB packs-particularly to assess performance and degradation over hundreds of cycles - demands substantial hardware investment and multi-year testing campaigns. In this work, we couple a hierarchical, physics-based modeling framework agnostic to electrode chemistries with high-performance computing to accelerate systems level evaluation by upto two orders of magnitude. Building on the open-source liionpack platform, we implement cell, module, and pack-scale electrochemical models enriched with mechanistic aging mechanisms and deploy them on an HPC cluster to simulate 150−200kWh systems over 500 - 1,000 cycles with in days. We subject these virtual B ESS to both constant-current cycling and realistic grid service profiles spanning frequency regulation, ramp-rate support, and energy arbitrage-and quantify the resulting degradation patterns. Our results reveal that localized cell aging can induce substantial nonuniformity at module and pack levels, with service-specific cycling protocols driving distinct aging modes. This rapid, multiscale modeling approach provides a powerful design-space exploration tool for optimizing electrical architecture, control strategies, and operational schedules to prolong pack lifetime and lower total cost of ownership.

Ayalasomayajula, Surya [ORNL] (ORCID:0009000860788↗
DOE OSTI2019

A Framework for Self-Adaptive Dispersal of Computing Services

Modern networking architectures are making it increasingly possible to disperse services not just across servers but into intermediate network devices as well. Here we introduce the Misson-oriented Adaptive Placement (MAP) architecture, which synthesizes prior work on middleware, load-balancing, constraint solving, and aggregate programming into a framework for self-adaptive management of dispersed services. We provide a first evaluation of the efficacy and resilience that can be provided through this approach: results in simulation demonstrating that MAP can autonomously change the deployment of services to adapt to changing needs and failures.

Paulos, Aaron↗
DOE OSTI2015

Fault-Tolerant and Elastic Streaming MapReduce with Decentralized Coordination

The MapReduce programming model, due to its simplicity and scalability, has become an essential tool for processing large data volumes in distributed environments. Recent Stream Processing Systems (SPS) extend this model to provide low-latency analysis of high-velocity continuous data streams. However, integrating MapReduce with streaming poses challenges: first, the runtime variations in data characteristics such as data-rates and key-distribution cause resource overload, that inturn leads to fluctuations in the Quality of the Service (QoS); and second, the stateful reducers, whose state depends on the complete tuple history, necessitates efficient fault-recovery mechanisms to maintain the desired QoS in the presence of resource failures. We propose an integrated streaming MapReduce architecture leveraging the concept of consistent hashing to support runtime elasticity along with locality-aware data and state replication to provide efficient load-balancing with low-overhead fault-tolerance and parallel fault-recovery from multiple simultaneous failures. Our evaluation on a private cloud shows up to 2:8 improvement in peak throughput compared to Apache Storm SPS, and a low recovery latency of 700 -1500 ms from multiple failures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2010

A Scalable Parallel Algorithm for Large-Scale Protein Sequence Homology Detection

Protein sequence homology detection is a fundamental problem in computational molecular biology, with a pervasive application in nearly all analyses that aim to structurally and functionally characterize protein molecules. While detecting homology between two protein sequences is computationally inexpensive, detecting pairwise homology at a large-scale becomes prohibitive, requiring millions of CPU hours. Yet, there is currently no efficient method available to parallelize this kernel. In this paper, we present the key characteristics that make this problem particularly hard to parallelize, and then propose a new parallel algorithm that is suited for large-scale protein sequence data. Our method, called pGraph, is designed using a hierarchical multiple-master multiple-worker model, where the processor space is partitioned into subgroups and the hierarchy helps in ensuring the workload is load balanced fashion despite the inherent irregularity that may originate in the input. Experimental evaluation demonstrates that our method scales linearly on all input sizes tested (up to 640K sequences) on a 1,024 node supercomputer. In addition to demonstrating strong scaling, we present an extensive study of the various components of the system and related parametric studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Evaluating In-Clique and Topological Parallelism Strategies for Junction Tree-Based Bayesian Inference Algorithm on the Cray XMT

Long viewed as a strong statistical inference technique, Bayesian networks have emerged to be an important class of applications for high-performance computing. We have applied an architecture-conscious approach to parallelizing the Lauritzen-Spiegelhalter Junction Tree algorithm for exact inferencing in Bayesian networks. In optimizing the Junction Tree algorithm, we have implemented both in-clique and topological parallelism strategies to best leverage the fine-grained synchronization and massive-scale multithreading of the Cray XMT architecture. Two topological techniques were developed to parallelize the evidence propagation process through the Bayesian network. One technique involves performing intelligent scheduling of junction tree nodes based on its topology and relative size. The second technique involves decomposing the junction tree into a much finer tree-like representation to offer much more opportunities for parallelism. We evaluate these optimizations on five different Bayesian networks and report our findings and observations. Another important contribution of this paper is to demonstrate the application of massive-scale multithreading for load balancing and use of implicit parallelism-based compiler optimizations in designing scalable inferencing algorithms.

99 GENERAL AND MISCELLANEOUS↗