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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

A Parallel Graph Environment for Real-World Data Analytics Workflows

Economic competitiveness and national security depend increasingly on the insightful analysis of large data sets. The diversity of real-world data sources and analytic workflows impose challenging hardware and software requirements for parallel graph platforms. The irregular nature of graph methods is not supported well by the deep memory hierarchies of conventional distributed systems, requiring new processor and runtime system designs to tolerate memory and synchronization latencies. Moreover, the efficiency of relational table operations and matrix computations are not attainable when data is stored in common graph data structures. In this paper, we present HAGGLE, a high-performance, scalable data analytics platform. The platform’s hybrid data model supports a variety of distributed, thread-safe data structures, parallel programming constructs, and persistent and streaming data. An abstract runtime layer enables us to map the stack to conventional, distributed computer systems with accelerators. The runtime uses multithreading, active messages, and data aggregation to hide memory and synchronization latencies on large-scale systems.

Graph Analytics↗
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.↗
DOE OSTI2017

Stability and scalability of the CMS Global Pool: Pushing HTCondor and glideinWMS to new limits

The CMS Global Pool, based on HTCondor and glideinWMS, is the main computing resource provisioning system for all CMS workflows, including analysis, Monte Carlo production, and detector data reprocessing activities. The total resources at Tier-1 and Tier-2 grid sites pledged to CMS exceed 100,000 CPU cores, while another 50,000 to 100,000 CPU cores are available opportunistically, pushing the needs of the Global Pool to higher scales each year. These resources are becoming more diverse in their accessibility and configuration over time. Furthermore, the challenge of stably running at higher and higher scales while introducing new modes of operation such as multi-core pilots, as well as the chaotic nature of physics analysis workflows, places huge strains on the submission infrastructure. This paper details some of the most important challenges to scalability and stability that the CMS Global Pool has faced since the beginning of the LHC Run II and how they were overcome.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Multithreaded Algorithms for Graph Coloring

Graph algorithms are challenging to parallelize when high performance and scalability are primary goals. Low concurrency, poor data locality, irregular access pattern, and high data access to computation ratio are among the chief reasons for the challenge. The performance implication of these features is exasperated on distributed memory machines. More success is being achieved on shared-memory, multi-core architectures supporting multithreading. We consider a prototypical graph problem, coloring, and show how a greedy algorithm for solving it can be e*ectively parallelized on multithreaded architectures. We present in particular two di*erent parallel algorithms. The first relies on speculation and iteration, and is suitable for any shared-memory, multithreaded system. The second uses data ow principles and is targeted at the massively multithreaded Cray XMT system. We benchmark the algorithms on three di*erent platforms and demonstrate scalable runtime performance. In terms of quality of solution, both algorithms use nearly the same number of colors as the serial algorithm.

Catalyurek, Umit V↗
DOE OSTI2024

QPress: Quantum Press for Next-Generation Quantum Information Platforms

Quantum information science (QIS) holds promise for revolutionizing computation, communication, and sensing. Of course, realizing this promise requires material platforms that can host quantum bits with pre-assigned characteristics that are uniquely attuned to such functionalities. For example, quantum bits for computation should be as immune as possible to any external perturbation, controllable on short time scales and scalable. In contrast, quantum bits for local metrology should be as small as possible and sensitive to specific fields of interest. While tremendous advances in QIS have been achieved in recent years, the underlying properties of the materials that host these quantum bits remains one of the key limitations in their performance.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A scalable messaging system for accelerating discovery from large scale scientific simulations

Emerging scientific and engineering simulations running at scale on leadership-class High End Computing (HEC) environments are producing large volumes of data, which has to be transported and analyzed before any insights can result from these simulations. The complexity and cost (in terms of time and energy) associated with managing and analyzing this data have become significant challenges, and are limiting the impact of these simulations. Recently, data-staging approaches along with in-situ and in-transit analytics have been proposed to address these challenges by offloading I/O and/or moving data processing closer to the data. However, scientists continue to be overwhelmed by the large data volumes and data rates. In this paper we address this latter challenge. Specifically, we propose a highly scalable and low-overhead associative messaging framework that runs on the data staging resources within the HEC platform, and builds on the staging-based online in-situ/in- transit analytics to provide publish/subscribe/notification-type messaging patterns to the scientist. Rather than having to ingest and inspect the data volumes, this messaging system allows scientists to (1) dynamically subscribe to data events of interest, e.g., simple data values or a complex function or simple reduction (max()/min()/avg()) of the data values in a certain region of the application domain is greater/less than a threshold value, or certain spatial/temporal data features or data patterns are detected; (2) define customized in-situ/in-transit actions that are triggered based on the events, such as data visualization or transformation; and (3) get notified when these events occur. The key contribution of this paper is a design and implementation that can support such a messaging abstraction at scale on high- end computing (HEC) systems with minimal overheads. We have implemented and deployed the messaging system on the Jaguar Cray XK6 machines at Oak Ridge National Laboratory and the Lonestar system at the Texas Advanced Computing Center (TACC), and we present the experimental performance evaluation using these HEC platforms in the paper.

Jin, Tong↗
DOE OSTI2024

Materials data science using CRADLE: A distributed, data-centric approach

Abstract There is a paradigm shift towards data-centric AI, where model efficacy relies on quality, unified data. The common research analytics and data lifecycle environment (CRADLE™) is an infrastructure and framework that supports a data-centric paradigm and materials data science at scale through heterogeneous data management, elastic scaling, and accessible interfaces. We demonstrate CRADLE’s capabilities through five materials science studies: phase identification in X-ray diffraction, defect segmentation in X-ray computed tomography, polymer crystallization analysis in atomic force microscopy, feature extraction from additive manufacturing, and geospatial data fusion. CRADLE catalyzes scalable, reproducible insights to transform how data is captured, stored, and analyzed. Graphical abstract

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Algebraic Algorithms for Betweenness and Percolation Centrality

Abstract In this paper, we explored different ways to write the algebraic version of betweenness centrality algorithm. Particularly, we focused on Brandes' algorithm. We aimed for algebraic betweenness centrality that can be parallelized easily. We proposed 3-tuple geodetic semiring as an extension to the usual geodetic semiring with 2-tuples. Using the 3-tuple geodetic semiring, Dijkstra's and Brandes' algorithm, we wrote more concise and general algebraic betweenness centrality (ABC) algorithm which is valid for weighted and directed graphs. We also proposed an alternative version of ABC using the usual geodetic semiring with 2-tuple where we used a simple way to construct shortest path tree after computing shortest path distances in the usual geodetic semiring. This allows us to avoid computational complexity of ABC implementation using 3-tuple geodetic semiring. We used numba to optimize and parallelize ABC. We evaluated the performance of ABC using 2-tuple geodetic semiring as compared to NetworkX, a common python package for graph algorithms. We did scalability experiments on parallel ABC and showed its total speedup. We also showed that with small modification, ABC can be adapted to algebraicly compute other centrality measures such as percolation centrality.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

I/O Forwarding on Livermore Computing Commodity Linux Clusters

This report takes the first step in an investigation of I/O forwarding for commodity Linux clusters to improve job launch scalability, reduce operating system jitter, and simplify system management. We discuss the motivation and challenges presented by I/O forwarding through the lens of our experiences with the IBM Blue Gene systems. We identify three I/O modes that each present unique I/O forwarding requirements, and may fare differently in a cost/benefit calculation when considering whether to forward or not. Finally, we present a set of requirements, broken down by I/O mode, which can be used as the basis for an evaluation of possible options.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Hierarchical Model-Free Transactional Control of Building Loads to Support Grid Services

A transition from generation on demand to consumption on demand is one of the solutions to overcome the many limitations associated with the higher penetration of renewable energy sources. Such a transition, however, requires a considerable amount of load flexibility in the demand side. Demand response (DR) programs can reveal and utilize this demand flexibility by enabling the participation of a large number of grid-interactive efficient buildings (GEB). Existing approaches on DR require significant modelling or training efforts, are computationally expensive, and do not guarantee the satisfaction of end users. To address the aforementioned limitations, this software code considers a scalable hierarchical model-free transactional control approach that incorporates elements of virtual battery, game theory, and model-free control (MFC) mechanisms. The developed approach separates the control mechanism into upper and lower levels. The MFC modulates the flexible GEB in the lower level with guaranteed thermal comfort of end users in response to the optimal pricing and power signals determined in the upper layer using a Stackelberg game integrated with aggregate virtual battery constraints. Additionally, the usage of MFC necessitates less burdensome computational and communication requirements, thus, it is easily deployable even on small, embedded devices. This software code enables the use of residential and small-size commercial buildings to offer a potentially substantial source of ancillary grid services that are currently underutilized. A hierarchical, model-free transactive building control provides a smooth interface between the grid service requests of utilities and the reliable control required by participating buildings. Model-free control, which supports distributed control architecture, will be a more scalable solution that can be deployed in neighborhood-size systems as well as individual buildings. The proposed approach contributes to the body of knowledge on two main aspects. First, it couples the MFC with the game-theoretic control and proposes a scalable model-free transactive control approach. MFC does not require any modeling effort or model training for the various building loads. This is very beneficial since deriving an accurate model for every single unit participating in DR programs and obtaining all the parameters about the units (e.g., thermal coefficients, standby losses) are infeasible. Also, MFC is computationally efficient, easily deployable even on small, embedded devices, and can be implemented in real time. Second, it integrates the concept of virtual battery into DR via the Stackelberg game. The concept of virtual battery enables efficient coordination and aggregation of a large number of flexible GEB with guaranteed thermal comfort of end users.

Olama, Mohammed [Oak Ridge National Lab. (ORNL), O↗
DOE OSTI2025

Assessment of ESM Readiness Level for Exascale HPC

Advancement of Earth System Models (ESMs) is becoming increasingly challenging due to a confluence of factors including increasing model complexity – to more fully represent the earth system, increasing spatial resolution - to achieve higher accuracy by resolving fine-scale dynamical to physical, biological, and chemical processes and their interaction, increasing ensemble size - to more accurately represent predictive uncertainty, and increased computing requirements – to enable more accurate and timely weather predictions and climate projections for societal benefit. The belief by many that computing will take care of itself is no longer valid given the disruptive changes in HPC that are driving up the cost of computing, increasing the difficulty of using emerging HPC effectively, and exposing limits in parallelism, portability and scalability of the ESM applications themselves.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at the peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Job Management with mpi_jm

About this book: This book constitutes the refereed post-conference proceedings of 13 workshops held at the 33rd International ISC High Performance 2018 Conference, in Frankfurt, Germany, in June 2018: HPC I/O in the Data Center, HPC-IODC 2018; Workshop on Performance and Scalability of Storage Systems, WOPSSS 2018; 13th Workshop on Virtualization in High­-Performance Cloud Computing, VHPC 2018; Third International Workshop on In Situ Visualization, WOIV 2018; 4th International Workshop on Communication Architectures for HPC, Big Data, Deep Learning and Clouds at Extreme Scale, ExaComm 2018; International Workshop on OpenPOWER for HPC, IWOPH 2018; IXPUG Workshop: Many-Core Computing on Intel Processors; Workshop on Sustainable Ultrascale Computing Systems; Approximate and Transprecision Computing on Emerging Technologies, ATCET 2018; First Workshop on the Convergence of Large-Scale Simulation and Artificial Intelligence; Third Workshop for Open Source Supercomputing, OpenSuCo 2018; First Workshop on Interactive High-Performance Computing; Workshop on Performance Portable Programming Models for Accelerators, P^3MA 2018. The 53 full papers included in this volume were carefully reviewed and selected from 80 submissions. They cover all aspects of research, development, and application of large-scale, high performance experimental and commercial systems. Topics include HPC computer architecture and hardware; programming models, system software, and applications; solutions for heterogeneity, reliability, power efficiency of systems; virtualization and containerized environments; big data and cloud computing; and artificial intelligence.

Berkowitz, Evan↗
DOE OSTI2021

TRITON: A Multi-GPU open source 2D hydrodynamic flood model

A new open source multi-GPU 2D flood model called TRITON is presented in this work. The model solves the 2D shallow water equations with source terms using a time-explicit first order upwind scheme based on an Augmented Roe's solver that incorporates a careful estimation of bed strengths and a local implicit formulation of friction terms. Here, the scheme is demonstrated to be first order accurate, robust and able to solve for flows under various conditions. TRITON is implemented such that the model effectively utilizes heterogeneous architectures, from single to multiple CPUs and GPUs. Different test cases are shown to illustrate the capabilities and performance of the model, showing promising runtimes for large spatial and temporal scales when leveraging the computer power of GPUs. Under this hardware configuration, communication and input/output subroutines may impact the scalability. The code is developed under an open source license and can be freely downloaded in https://code.ornl.gov/hydro/triton.

2D flood model↗
DOE OSTI2025

Preventing native oxide formation in niobium thin films through platinum encapsulation

Superconducting transmon qubits are a key technology in quantum computing, with niobium (Nb) widely used due to its favorable superconducting properties and compatibility with scalable fabrication. However, the performance of Nb-based qubits is hindered by two-level systems (TLS), which arise predominantly from native oxide layers at surfaces and interfaces. These oxides and suboxides form rapidly in air and contribute significantly to decoherence by introducing dielectric losses. While various mitigation strategies, including thermal-annealing, chemical-etching, and nitrogen plasma treatment, have been explored, many are challenging to integrate into large-scale manufacturing due to complexity and instability in ambient conditions. In this study, we investigate the structural, chemical, and superconducting properties of room-temperature sputtered Nb thin films grown on sapphire substrates. We focus on a surface protection strategy using noble metal encapsulation with platinum (Pt) to suppress oxides and reduce TLS-related losses. Structural and chemical characterization were performed using X-ray diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy. Superconducting properties were measured using a physical property measurement system. Results demonstrate that Pt encapsulation effectively suppresses surface oxidation and mitigates its detrimental impact on superconducting performance. In conclusion, this approach offers a promising path toward enhancing the coherence of Nb-based qubits while remaining compatible with scalable-fabrication processes.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist’s toolset. The use of computer simulations requires a balance between cost and accuracy: quantum-mechanical methods provide high accuracy but are computationally expensive and scale poorly to large systems, while classical force fields are cheap and scalable, but lack transferability to new systems. Machine learning can be used to achieve the best of both approaches. Here we train a general-purpose neural network potential (ANI-1ccx) that approaches CCSD(T)/CBS accuracy on benchmarks for reaction thermochemistry, isomerization, and drug-like molecular torsions. This is achieved by training a network to DFT data then using transfer learning techniques to retrain on a dataset of gold standard QM calculations (CCSD(T)/CBS) that optimally spans chemical space. The resulting potential is broadly applicable to materials science, biology, and chemistry, and billions of times faster than CCSD(T)/CBS calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Silicon compatible Sn-based resistive switching memory

Large banks of cheap, fast, non-volatile, energy efficient, scalable solid-state memories are an increasingly essential component for today's data intensive computing. Conductive-bridge random access memory (CBRAM) – which involves voltage driven formation and dissolution of Cu or Ag filaments in a Cu (or Ag) anode/dielectric (HfO 2 or Al 2 O 3 )/inert cathode device – possesses the necessary attributes to fit the requirements. Cu and Ag are, however, fast diffusers and known contaminants in silicon microelectronics. In this paper, employing a criterion for electrode metal selection applicable to cationic filamentary devices and using first principles calculations for estimating diffusion barriers in HfO 2 , we identify tin (Sn) as a rational, silicon CMOS compatible replacement for Cu and Ag anodes in CBRAM devices. We then experimentally fabricate Sn based CBRAM devices and demonstrate very fast, steep-slope memory switching as well as threshold switching, comparable to Cu or Ag based devices. Furthermore, time evolution of the cationic filament formation along with the switching mechanism is discussed based on time domain measurements (I vs. t) carried out under constant voltage stress. Finally, the time to threshold is shown to be a function of both the voltage stress (V stress ) as well as the initial leakage current (I 0 ) through the device.

42 ENGINEERING↗
DOE OSTI2012

On the use of term rewriting for performance optimization of legacy HPC applications

Preparing codes for next generation supercomputer systems is anticipated to require significant changes to the optimization strategies employed in established HPC applications. In this paper, we present our experience in applying term-rewriting transformations for the optimization of such applications. We have designed application-specific term-rewriting transformations to improve the scalability, enhance locality and reduce the communication overhead of the Self-Consistent Field (SCF) computational chemistry benchmark. We present the rationale for the use of term-rewriting in this manner, the design of our transformations, and the much enhanced performance of the resulting code.

Global Arrays↗