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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 703 records · Page 39

Improving the Performance of the Extreme-scale Simulator

Investigating the performance of parallel applications at scale on future high-performance computing (HPC) architectures and the performance impact of different architecture choices is an important component of HPC hardware/software co-design. The Extreme-scale Simulator (xSim) is a simulation-based toolkit for investigating the performance of parallel applications at scale. xSim scales to millions of simulated Message Passing Interface (MPI) processes. The overhead introduced by a simulation tool is an important performance and productivity aspect. This paper documents two improvements to xSim: (1) a new deadlock resolution protocol to reduce the parallel discrete event simulation management overhead and (2) a new simulated MPI message matching algorithm to reduce the oversubscription management overhead. The results clearly show a significant performance improvement, such as by reducing the simulation overhead for running the NAS Parallel Benchmark suite inside the simulator from 1,020\% to 238% for the conjugate gradient (CG) benchmark and from 102% to 0% for the embarrassingly parallel (EP) and benchmark, as well as, from 37,511% to 13,808% for CG and from 3,332% to 204% for EP with accurate process failure simulation.

Engelmann, Christian↗

LLNL Partners with IBM on Brain-Like Computing Chip

Lawrence Livermore National Laboratory (LLNL) will receive a first-of-a-kind brain-inspired supercomputing platform for deep learning developed by IBM Research. Based on a breakthrough neurosynaptic computer chip called IBM TrueNorth, the scalable platform will process the equivalent of 16 million neurons and 4 billion synapses and consume the energy equivalent of a hearing aid battery – a mere 2.5 watts of power. The brain-like, neural network design of the IBM Neuromorphic System is able to infer complex cognitive tasks such as pattern recognition and integrated sensory processing far more efficiently than conventional chips.

97 MATHEMATICS AND COMPUTING↗

High Performance Geocomputation for Assessing Human Dynamics at Planet Scale

Settlements are key indicators of human presence on the landscape. Large scale mapping of human settlements and their morphology from very high-resolution satellite images is a critical step towards developing an interpretative understanding of population distribution and the sociocultural attributes of the built environment they live in. Convolutional neural network (CNN) based Deep Learning experiments indicates that such computations can be scaled to some of the largest high-performance computing (HPC) architectures. While early results are encouraging for developing settlement and corresponding population maps at unprecedented speed and spatial resolutions, characterizing human dynamics at planet scale with high temporal resolution will require the community to develop novel geocomputational infrastructures and ecosystems.

Bhaduri, Budhu↗

Domain knowledge-informed, process-mapping AI graph for designing Fe-based alloys

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Continuous improvement in efficiency of a power plant relies on designing materials for use at increasingly higher temperature and/or pressure, for 100,000s hours of operation. Due to complexity, non-linearity and high-dimensionality of the problem, traditional Machine Learning (ML) approaches require unreasonably large datasets for the data-driven model development. Science-based material and process engineering complements hard data with, sometimes soft and intuitive, empirical domain knowledge. Artificial Intelligence (AI) was used in this study to incorporate such knowledge into computational graph architecture (process-mimicking artificial neuron design, causal layer and graph structures, ensemble modeling of latent states) and learning procedures (variable transformation, fuzzy physics pre-training and freezing of deep layers, virtual microstructure representation, and adversarial multi-objective optimization). The first alloys design pathways suggested by the AI tool (pyroMind) passed a preliminary engineering review on soundness and transparency.</span>

Romanov, Vyacheslav↗

Computational Needs for the Next Generation Electric Grid Proceedings

The April 2011 DOE workshop, 'Computational Needs for the Next Generation Electric Grid', was the culmination of a year-long process to bring together some of the Nation's leading researchers and experts to identify computational challenges associated with the operation and planning of the electric power system. The attached papers provide a journey into these experts' insights, highlighting a class of mathematical and computational problems relevant for potential power systems research. While each paper defines a specific problem area, there were several recurrent themes. First, the breadth and depth of power system data has expanded tremendously over the past decade. This provides the potential for new control approaches and operator tools that can enhance system efficiencies and improve reliability. However, the large volume of data poses its own challenges, and could benefit from application of advances in computer networking and architecture, as well as data base structures. Second, the computational complexity of the underlying system problems is growing. Transmitting electricity from clean, domestic energy resources in remote regions to urban consumers, for example, requires broader, regional planning over multi-decade time horizons. Yet, it may also mean operational focus on local solutions and shorter timescales, as reactive power and system dynamics (including fast switching and controls) play an increasingly critical role in achieving stability and ultimately reliability. The expected growth in reliance on variable renewable sources of electricity generation places an exclamation point on both of these observations, and highlights the need for new focus in areas such as stochastic optimization to accommodate the increased uncertainty that is occurring in both planning and operations. Application of research advances in algorithms (especially related to optimization techniques and uncertainty quantification) could accelerate power system software tool performance, i.e. speed to solution, and enhance applicability for new and existing real-time operation and control approaches, as well as large-scale planning analysis. Finally, models are becoming increasingly essential for improved decision-making across the electric system, from resource forecasting to adaptive real-time controls to online dynamics analysis. The importance of data is thus reinforced by their inescapable role in validating, high-fidelity models that lead to deeper system understanding. Traditional boundaries (reflecting geographic, institutional, and market differences) are becoming blurred, and thus, it is increasingly important to address these seams in model formulation and utilization to ensure accuracy in the results and achieve predictability necessary for reliable operations. Each paper also embodies the philosophy that our energy challenges require interdisciplinary solutions - drawing on the latest developments in fields such as mathematics, computation, economics, as well as power systems. In this vein, the workshop should be viewed not as the end product, but the beginning of what DOE seeks to establish as a vibrant, on-going dialogue among these various communities. Bridging communication gaps among these communities will yield opportunities for innovation and advancement. The papers and workshop discussion provide the opportunity to learn from experts on the current state-of-the-art on computational approaches for electric power systems, and where one may focus to accelerate progress. It has been extremely valuable to me as I better understand this space, and consider future programmatic activities. I am confident that you too will enjoy the discussion, and certainly learn from the many experts. I would like to thank the authors of the papers for sharing their perspectives, as well as the paper discussants, session recorders, and participants. The meeting would not have been as successful without your commitment and engagement. I also would like to thank Joe Eto and Bob Thomas for their vision and leadership in bringing together such a well-structured and productive forum.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Towards a more general understanding of the algorithmic utility of recurrent connections

Lateral and recurrent connections are ubiquitous in biological neural circuits. Yet while the strong computational abilities of feedforward networks have been extensively studied, our understanding of the role and advantages of recurrent computations that might explain their prevalence remains an important open challenge. Foundational studies by Minsky and Roelfsema argued that computations that require propagation of global information for local computation to take place would particularly benefit from the sequential, parallel nature of processing in recurrent networks. Such “tag propagation” algorithms perform repeated, local propagation of information and were originally introduced in the context of detecting connectedness, a task that is challenging for feedforward networks. Here, we advance the understanding of the utility of lateral and recurrent computation by first performing a large-scale empirical study of neural architectures for the computation of connectedness to explore feedforward solutions more fully and establish robustly the importance of recurrent architectures. In addition, we highlight a tradeoff between computation time and performance and construct hybrid feedforward/recurrent models that perform well even in the presence of varying computational time limitations. We then generalize tag propagation architectures to propagating multiple interacting tags and demonstrate that these are efficient computational substrates for more general computations of connectedness by introducing and solving an abstracted biologically inspired decision-making task. Our work thus clarifies and expands the set of computational tasks that can be solved efficiently by recurrent computation, yielding hypotheses for structure in population activity that may be present in such tasks.

59 BASIC BIOLOGICAL SCIENCES↗

DICER: Data Intensive Computing Environment and Runtime for Evaluating Unprecedented Scale of Geospatial-Temporal Human Mobility Data

With the significant increase in sources and volume of human mobility data through commercial data vendors as well as microsimulation of cities, the scale of geospatial-temporal data to analyze and assess for mobility characterization has grown to the level of Big Data. There are mobility related commercial organizations deploying scalable computing, but often the system architecture, workflow, and intermediate processing components are not fully disclosed in relevant scope. Current research literature has a notable lack of studies demonstrating architectures and workflows for human mobility analytics that are implemented on a TeraByte scale of geospatial-temporal data. In this context, this paper presents a hyperscale-level system solution named DICER (Data Intensive Computing Environment and Runtime) for processing and analytics of geospatial-temporal data at big data scale. Although the cluster computing architecture of DICER with Apache Spark job running on Kubernetes cluster is not new, there are innovations in the workflow, hierarchical processing logic, and a wide range of intermediate preprocessing and mobility metrics calculation. We have performed case studies to validate the effectiveness of DICER system solution by performing detailed analytics and assessment of human mobility microsimulation output at three different scopes and scale, including a usecase with 16.97 TeraByte and 259.2 Billion rows of data. In addition, we have presented another case study of utilizing DICER to perform the same mobility processing and comparative analytics on large-scale commercially available geospatial-temporal data. All these case studies validate the efficiency and usefulness of DICER in computing population mobility characteristics from geospatial-temporal trajectory data at an unprecedented scale (not only just data volume, but also combination of: number of user entities, temporal frequency, spatial resolution, data duration).

De, Debraj↗

Advanced Shuttle Strategies for Parallel QCCD Architectures

Trapped ions (TIs) are at the forefront of quantum computing implementation, offering unparalleled coherence, fidelity, and connectivity. However, the scalability of TI systems is hampered by the limited capacity of individual ion traps, necessitating intricate ion shuttling for advanced computational tasks. The quantum charge-coupled device (QCCD) framework has emerged as a promising solution, facilitating ion mobility for universal quantum computation. Current QCCD architectures predominantly feature a linear topology, which is increasingly recognized as inefficient for complex quantum operations. Anticipating the shift toward more efficacious designs, this article introduces an innovative quantum scheduling strategy optimized for parallel QCCD topologies. Our strategy proposes a probabilistic formula for ion movement, alongside ingenious methods for local layer generation and layer compression, yielding a significant reduction in ion shuttle times. Through simulations, we demonstrate that our strategy not only substantially outstrips the linear model but also exhibits better performance over other parallel strategies that employ greedy algorithms. This is achieved through our nuanced resolution of complexities, such as traffic blocks and trap capacity limitations. The consequent reduction in shuttle operations leads to lower energy consumption and an enhancement in the quantum computer's fidelity, ultimately accelerating program execution times.

43 PARTICLE ACCELERATORS↗

Graphics processing unit accelerated three-dimensional model for the simulation of pulsed low-temperature plasmas

A 3-dimensional particle-in-cell/Monte Carlo collision simulation that is fully implemented on a graphics processing unit (GPU) is described and used to determine low-temperature plasma characteristics at high reduced electric field, E/n, in nitrogen gas. Details of implementation on the GPU using the NVIDIA Compute Unified Device Architecture framework are discussed with respect to efficient code execution. The software is capable of tracking around 10 × 10{sup 6} particles with dynamic weighting and a total mesh size larger than 10{sup 8} cells. Verification of the simulation is performed by comparing the electron energy distribution function and plasma transport parameters to known Boltzmann Equation (BE) solvers. Under the assumption of a uniform electric field and neglecting the build-up of positive ion space charge, the simulation agrees well with the BE solvers. The model is utilized to calculate plasma characteristics of a pulsed, parallel plate discharge. A photoionization model provides the simulation with additional electrons after the initial seeded electron density has drifted towards the anode. Comparison of the performance benefits between the GPU-implementation versus a CPU-implementation is considered, and a speed-up factor of 13 for a 3D relaxation Poisson solver is obtained. Furthermore, a factor 60 speed-up is realized for parallelization of the electron processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

hPIC2: A hardware-accelerated, hybrid particle-in-cell code for dynamic plasma-material interactions

The exascale era of high performance computing promises to bring the field of computational plasma physics ever closer to the goal of accurate multiscale modeling. Such computers will rely on hardware acceleration to offload work to dedicated components, notably general-purpose graphics processing units (GPUs). However, devices from different manufacturers require software to be written with different parallel programming models, greatly increasing the code maintenance burden of applications designed to perform on more than one such device. hPIC2 is a hybrid plasma simulation code developed with the Kokkos performance portability framework to target the architectures that will drive exascale computing for the foreseeable future. As a hybrid simulation code, hPIC2 investigates the simultaneous use of various plasma models on the same domain, at the same time. hPIC2 also optionally couples to RustBCA, which accurately models ion-material interactions using the binary collision approximation (BCA) method. In conclusion, hPIC2 therefore achieves scalable performance on a variety of computing architectures when simulating complex and diverse plasmas, particularly near plasma-material interfaces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Virtualized Logical Qubits: A 2.5D Architecture for Error-Corrected Quantum Computing

Current, near-term quantum devices have shown great progress in the last several years culminating recently with a demonstration of quantum supremacy. In the medium-term, however, quantum machines will need to transition to greater reliability through error correction, likely through promising techniques like surface codes which are well suited for near-term devices with limited qubit connectivity. We discover quantum memory, particularly resonant cavities with transmon qubits arranged in a 2.5D architecture, can efficiently implement surface codes with substantial hardware savings and performance/fidelity gains. Specifically, we virtualize logical qubits by storing them in layers of qubit memories connected to each transmon. Surprisingly, distributing each logical qubit across many memories has a minimal impact on fault tolerance and results in substantially more efficient operations. Our design permits fast transversal application of CNOT operations between logical qubits sharing the same physical address (same set of cavities) which are 6x faster than standard lattice surgery CNOTs. We develop a novel embedding which saves approximately 10x in transmons with another 2x savings from an additional optimization for compactness. Although qubit virtualization pays a 10x penalty in serialization, advantages in the transversal CNOT and in area efficiency result in fault-tolerance and performance comparable to conventional 2D transmon-only architectures. Our simulations show our system can achieve fault tolerance comparable to conventional two-dimensional grids while saving substantial hardware. Furthermore, our architecture can produce magic states at 1.22x the baseline rate given a fixed number of transmon qubits. Here, this is a critical benchmark for future fault-tolerant quantum computers as magic states are essential and machines will spend the majority of their resources continuously producing them. This architecture substantially reduces the hardware requirements for fault-tolerant quantum computing and puts within reach a proof-of-concept experimental demonstration of around 10 logical qubits, requiring only 11 transmons and 9 attached cavities in total.

quantum computing↗

Autonomic Intelligent Cyber Sensor to Support Industrial Control Network Awareness

The proliferation of digital devices in a networked industrial ecosystem, along with an exponential growth in complexity and scope, has resulted in elevated security concerns and management complexity issues. This paper describes a novel architecture utilizing concepts of Autonomic computing and a SOAP based IF-MAP external communication layer to create a network security sensor. This approach simplifies integration of legacy software and supports a secure, scalable, self-managed framework. The contribution of this paper is two-fold: 1) A flexible two level communication layer based on Autonomic computing and Service Oriented Architecture is detailed and 2) Three complementary modules that dynamically reconfigure in response to a changing environment are presented. One module utilizes clustering and fuzzy logic to monitor traffic for abnormal behavior. Another module passively monitors network traffic and deploys deceptive virtual network hosts. These components of the sensor system were implemented in C++ and PERL and utilize a common internal D-Bus communication mechanism. A proof of concept prototype was deployed on a mixed-use test network showing the possible real world applicability. In testing, 45 of the 46 network attached devices were recognized and 10 of the 12 emulated devices were created with specific Operating System and port configurations. Additionally the anomaly detection algorithm achieved a 99.9% recognition rate. All output from the modules were correctly distributed using the common communication structure.

97 MATHEMATICS AND COMPUTING↗

Multiphysics Simulations: Challenges and Opportunities

We consider multiphysics applications from algorithmic and architectural perspectives, where “algorithmic” includes both mathematical analysis and computational complexity and “architectural” includes both software and hardware environments. Many diverse multiphysics applications can be reduced, en route to their computational simulation, to a common algebraic coupling paradigm. Mathematical analysis of multiphysics coupling in this form is not always practical for realistic applications, but model problems representative of applications discussed herein can provide insight. A variety of software frameworks for multiphysics applications have been constructed and refined within disciplinary communities and executed on leading-edge computer systems. We examine several of these, expose some commonalities among them, and attempt to extrapolate best practices to future systems. From our study, we summarize challenges and forecast opportunities.

99 GENERAL AND MISCELLANEOUS↗

Multiphysics Simulations: Challenges and Opportunities

We consider multiphysics applications from algorithmic and architectural perspectives, where "algorithmic" includes both mathematical analysis and computational complexity, and "architectural" includes both software and hardware environments. Many diverse multiphysics applications can be reduced, en route to their computational simulation, to a common algebraic coupling paradigm. Mathematical analysis of multiphysics coupling in this form is not always practical for realistic applications, but model problems representative of applications discussed herein can provide insight. A variety of software frameworks for multiphysics applications have been constructed and refined within disciplinary communities and executed on leading-edge computer systems. We examine several of these, expose some commonalities among them, and attempt to extrapolate best practices to future systems. From our study, we summarize challenges and forecast opportunities.

99 GENERAL AND MISCELLANEOUS↗

Hyperspectral Aquatic Radiative Transfer Modeling Using a High-Performance Cluster Computing-Based Approach

Abstract For aquatic studies, radiative transfer (RT) modeling can be used to compute hyperspectral above-surface remote sensing reflectance that can be utilized for inverse model development. Inverse models can provide bathymetry and inherent-and bottom-optical property estimation. Because measured oceanic field/organic datasets are often spatio-temporally sparse, synthetic data generation is useful in yielding sufficiently large datasets for inversion model development; however, these forward-modeled data are computationally expensive and time-consuming to generate. This study establishes the magnitude of wall-clock-time savings achieved for performing large, aquatic RT batch-runs using parallel computing versus a sequential approach. Given 2,600 simulations and identical compute-node characteristics, sequential architecture required ~100 hours until termination, whereas a parallel approach required only ~2.5 hours (42 compute nodes) a 40x speed-up. Tools developed for this parallel execution are discussed.

58 GEOSCIENCES↗