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DOE OSTI2018

Adaptive Runtime Features For Distributed Graph Algorithms

Performance of distributed graph algorithms can benefit greatly by forming rapport between algorithmic abstraction and the underlying runtime system that is responsible for scheduling work and exchanging messages. However, due to their dynamic and irregular nature of computation, distributed graph algorithms written in different programming models impose varying degree of workload pressure on the runtime. To cope with such vastly different workload characteristics, a runtime has to make several trade-offs. One such trade-off arises, for example, when the runtime scheduler has to choose among alternatives such as whether to execute algorithmic work, or progress the network by probing network buffers, or throttle sending messages (termed flow control). This tradeoff decides between optimizing the throughput of a runtime scheduler by increasing the rate of execution of algorithmic work, and reducing the latency of the network messages. Another trade-off exists when a decision has to be made about when to send aggregated messages in buffers (message coalescing). This decision chooses between trading off latency for network bandwidth and vice versa. At any instant, such trade-offs emphasize either on improving the quantity of work being executed (by maximizing the scheduler throughput) or on improving the quality of work (by prioritizing better work). However, encoding static policies for different runtime features (such as flow control, coalescing) can prevent graph algorithms from achieving their full potential, thus can undermine the actual performance of a distributed graph algorithm . In this paper, we investigate runtime support for distributed graph algorithms in the context of two paradigms: variants of wellknown Bulk-Synchronous Parallel model and asynchronous programming model. We explore generic runtime features such as message coalescing (aggregation) and flow control and show that execution policies of these features need to be adjusted over time to make a positive impact on the execution time of a distributed graph algorithm. Since synchronous and asynchronous graph algorithms have different workload characteristics, not all of such runtime features may be good candidates for adaptation. Each of these algorithmic paradigms may require different set of features to be adapted over time. We demonstrate which set of feature(s) can be useful in each case to achieve the right balance of work in the runtime layer. Existing implementation of different graph algorithms can benefit from adapting dynamic policies in the underlying runtime.

Firoz, Jesun S.↗

NASA NTRS2001

Using Runtime Analysis to Guide Model Checking of Java Programs

This paper describes how two runtime analysis algorithms, an existing data race detection algorithm and a new deadlock detection algorithm, have been implemented to analyze Java programs. Runtime analysis is based on the idea of executing the program once. and observing the generated run to extract various kinds of information. This information can then be used to predict whether other different runs may violate some properties of interest, in addition of course to demonstrate whether the generated run itself violates such properties. These runtime analyses can be performed stand-alone to generate a set of warnings. It is furthermore demonstrated how these warnings can be used to guide a model checker, thereby reducing the search space. The described techniques have been implemented in the b e grown Java model checker called PathFinder.

Havelund, Klaus↗

DOE OSTI2025

Enabling Low-Temperature (LTP) Ignition Technologies for Multi-Mode Engines through the Development of a Validated High-Fidelity LTP Model for Predicative Simulations Tools

The goal of multi-mode engine architectures is to extend current lean-burn dilution limits with renewable fuels, which requires spark plugs to deposit high energies (hundreds of mJ) in order to initiate ignition and complete combustion. At elevated energy deposition rates, spark plugs experience increased electrode erosion and thermal losses, which ultimately shortens the spark-plug lifetime and lowers ignition efficiency. As such, in order to safeguard the efficiency gains of multi-mode concepts, new and improved ignition technologies are required. Recently, non-equilibrium low-temperature plasmas (LTP) have been shown to promote energy-efficient ignition via quenching and transport of electronically excited atoms and molecules, selective radical production and fast heating of hydrocarbon/air mixtures [1-2]. Thus, LTP is seen as a technology that can potentially improve the energy extraction efficiency of fuels, while enabling kinetically controlled combustion modes towards fuel leaner conditions to realize current DOE VTO goals of improving the sustainability of future mobility [3]. Although many previous studies have demonstrated the efficacy of plasma-assisted ignition to enhance combustion, the detailed enhancement mechanisms remain largely unknown, especially for oxygenated fuels and at elevated pressures that are most relevant to practical engine conditions. These barriers hinder the development of accurate and comprehensive numerical models that seek to describe LTP-based ignition in existing engine design software tools and methods. Current state-of-the-art simulation capabilities for LTP ignition systems are in need of improvements since they deliver qualitative results only due to important limitations of existing approaches. Firstly, validated kinetic models with elementary steps for plasma discharges in oxygenated fuel/air mixtures of relevance to the transportation sector are required. Such kinetic models do not exist at present and will be developed and validated within this project. Secondly, plasma discharges and reactive mixture ignition are multi-scale, unsteady processes requiring high-performance numerical methods and software that execute efficiently on DOE supercomputers. Such software does not exist at present and will be developed and applied to practical LTP ignition scenarios as part of this project. Thirdly, experimental databases that are tailored to serve as benchmark in support of the development of predictive computational models of LTP ignition do not exist and will be part of this project.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS2010

Space Weather Models and Their Validation and Verification at the CCMC

The Community Coordinated l\lodeling Center (CCMC) is a US multi-agency activity with a dual mission. With equal emphasis, CCMC strives to provide science support to the international space research community through the execution of advanced space plasma simulations, and it endeavors to support the space weather needs of the CS and partners. Space weather support involves a broad spectrum, from designing robust forecasting systems and transitioning them to forecasters, to providing space weather updates and forecasts to NASA's robotic mission operators. All of these activities have to rely on validation and verification of models and their products, so users and forecasters have the means to assign confidence levels to the space weather information. In this presentation, we provide an overview of space weather models resident at CCMC, as well as of validation and verification activities undertaken at CCMC or through the use of CCMC services.

Hesse, Michael↗

NASA NTRS2009

Advances in Land Data Assimilation at the NASA Goddard Space Flight Center

Research in land surface data assimilation has grown rapidly over the last decade. In this presentation we provide a brief overview of key research contributions by the NASA Goddard Space Flight Center (GSFC). The GSFC contributions to land assimilation primarily include the continued development and application of the Land Information System (US) and the ensemble Kalman filter (EnKF). In particular, we have developed a method to generate perturbation fields that are correlated in space, time, and across variables and that permit the flexible modeling of errors in land surface models and observations, along with an adaptive filtering approach that estimates observation and model error input parameters. A percentile-based scaling method that addresses soil moisture biases in model and observational estimates opened the path to the successful application of land data assimilation to satellite retrievals of surface soil moisture. Assimilation of AMSR-E surface soil moisture retrievals into the NASA Catchment model provided superior surface and root zone assimilation products (when validated against in situ measurements and compared to the model estimates or satellite observations alone). The multi-model capabilities of US were used to investigate the role of subsurface physics in the assimilation of surface soil moisture observations. Results indicate that the potential of surface soil moisture assimilation to improve root zone information is higher when the surface to root zone coupling is stronger. Building on this experience, GSFC leads the development of the Level 4 Surface and Root-Zone Soil Moisture (L4_SM) product for the planned NASA Soil-Moisture-Active-Passive (SMAP) mission. A key milestone was the design and execution of an Observing System Simulation Experiment that quantified the contribution of soil moisture retrievals to land data assimilation products as a function of retrieval and land model skill and yielded an estimate of the error budget for the SMAP L4_SM product. Terrestrial water storage observations from GRACE satellite system were also successfully assimilated into the NASA Catchment model and provided improved estimates of groundwater variability when compared to the model estimates alone. Moreover, satellite-based land surface temperature (LST) observations from the ISCCP archive were assimilated using a bias estimation module that was specifically designed for LST assimilation. As with soil moisture, LST assimilation provides modest yet statistically significant improvements when compared to the model or satellite observations alone. To achieve the improvement, however, the LST assimilation algorithm must be adapted to the specific formulation of LST in the land model. An improved method for the assimilation of snow cover observations was also developed. Finally, the coupling of LIS to the mesoscale Weather Research and Forecasting (WRF) model enabled investigations into how the sensitivity of land-atmosphere interactions to the specific choice of planetary boundary layer scheme and land surface model varies across surface moisture regimes, and how it can be quantified and evaluated against observations. The on-going development and integration of land assimilation modules into the Land Information System will enable the use of GSFC software with a variety of land models and make it accessible to the research community.

Reichle, Rolf↗

DOE OSTI2020

OpenCGRA: An Open-Source Unified Framework for Modeling,Testing, and Evaluating CGRAs

Coarse-grained reconfigurable arrays (CGRAs),loosely defined as arrays of functional units (e.g, adder, sub-tractor, multiplier, divider, or larger multi-operation units, butsmaller than a general-purpose core) interconnected through aNetwork-on-Chip, provide higher flexibility than domain-specificASIC accelerators while offering increased hardware efficiencywith respect to fine-grained reconfigurable devices, such as FieldProgrammable Gate Arrays (FPGAs). The fast evolving fieldsof machine learning and edge computing, which are seeing acontinuous flow of novel algorithms and larger models, makeCGRAs ideal target architectures to allow domain specializationwithout loosing too much generality. They also generally offerquicker and more effective reconfigurability than FPGAs, po-tentially allowing adaptation during actual algorithm execution,and implement a dataflow programming paradigm that adaptswell to these emerging workloads. Designing and generating aCGRA, however, still requires to define the type and number ofthe specific functional units, implement their interconnect andthe network topology, and perform its simulation and validation,given a variety of workloads of interest.In this paper, we propose OpenCGRA, a Python-based unifiedframework that integrates generation, modeling, testing and eval-uation for CGRAs. OpenCGRA is the first open-source integratedframework able to support the full top-to-bottom design flow forspecializing and implementing CGRAs: modeling at different ab-straction levels (functional level, cycle level, register-transfer level),generation, simulation, testing at different granularities (unit test-ing, integration testing, property-based testing), and characteriza-tion (area, power, and timing). OpenCGRAs will be made availableon GitHub.

CGRA, synthesis↗

DOE OSTI2022

Robotic Planning under Uncertainty in Spatiotemporal Environments in Expeditionary Science

In the expeditionary sciences, spatiotemporally varying environments -- hydrothermal plumes, algal blooms, lava flows, or animal migrations -- are ubiquitous. Mobile robots are uniquely well-suited to study these dynamic, mesoscale natural environments. We formalize expeditionary science as a sequential decision-making problem, modeled using the language of partially-observable Markov decision processes (POMDPs). Solving the expeditionary science POMDP under real-world constraints requires efficient probabilistic modeling and decision-making in problems with complex dynamics and observational models. Previous work in informative path planning, adaptive sampling, and experimental design have shown compelling results, largely in static environments, using data-driven models and information-based rewards. However, these methodologies do not trivially extend to expeditionary science in spatiotemporal environments: they generally do not make use of scientific knowledge such as equations of state dynamics, they focus on information gathering as opposed to scientific task execution, and they make use of decision-making approaches that scale poorly to large, continuous problems with long planning horizons and real-time operational constraints. In this work, we discuss these and other challenges related to probabilistic modeling and decision-making in expeditionary science, and present some of our preliminary work that addresses these gaps. We ground our results in a real expeditionary science deployment of an autonomous underwater vehicle (AUV) in the deep ocean for hydrothermal vent discovery and characterization. Our concluding thoughts highlight remaining work to be done, and the challenges that merit consideration by the reinforcement learning and decision-making community.

Preston, Victoria↗

NASA NTRS1995

Stormtime ring current and radiation belt ion transport: Simulations and interpretations

We use a dynamical guiding-center model to investigate the stormtime transport of ring current and radiation-belt ions. We trace the motion of representative ions' guiding centers in response to model substorm-associated impulses in the convection electric field for a range of ion energies. Our simple magnetospheric model allows us to compare our numerical results quantitatively with analytical descriptions of particle transport, (e.g., with the quasilinear theory of radial diffusion). We find that 10-145-keV ions gain access to L approximately 3, where they can form the stormtime ring current, mainly from outside the (trapping) region in which particles execute closed drift paths. Conversely, the transport of higher-energy ions (approximately greater than 145 keV at L approximately 3) turns out to resemble radial diffusion. The quasilinear diffusion coefficient calculated for our model storm does not vary smoothly with particle energy, since our impulses occur at specific (although randomly determined) times. Despite the spectral irregularity, quasilinear theory provides a surprisingly accurate description of the transport process for approximately greater than 145-keV ions, even for the case of an individual storm. For 4 different realizations of our model storm, the geometric mean discrepancies between diffusion coefficients D(sup sim, sub LL) obtained from the simulations and the quasilinear diffusion coefficient D(sup ql, sub LL) amount to factors of 2.3, 2.3, 1.5, and 3.0, respectively. We have found that these discrepancies between D(sup sim, sub LL) and D(sup ql, sub LL) can be reduced slightly by invoking drift-resonance broadening to smooth out the sharp minima and maxima in D(sup ql, sub LL). The mean of the remaining discrepancies between D(sup sim, sub LL) and D(sup ql, sub LL) for the 4 different storms then amount to factors of 1.9, 2.1, 1.5, and 2.7, respectively. We find even better agreement when we reduce the impulse amplitudes systematically in a given model storm (e.g., reduction of all the impulse amplitudes by half reduces the discrepancy factor by at least its square root) and also when we average our results over an ensemble of 20 model storms (agreement is within a factor of 1.2 without impulse-amplitude reduction). We use our simulation results also to map phase-space densities f in accordance with Liouville's theorem. We find that the stormtime transport of approximately greater than 145-keV ions produces little change in f-bar the drift-averaged phase-space density on any drift shell of interest. However, the stormtime transport produces a major enhancement from the pre-storm phase-space density at energies approximately 30-145 keV, which are representative of the stormtime ring current.

Lyons, Larry R.↗

DOE OSTI2021

Attention Enabled Multi-Agent DRL for Decentralized Volt-VAR Control of Active Distribution System Using PV Inverters and SVCs

This paper proposes attention enabled multi-agent deep reinforcement learning (MADRL) framework for active distribution network decentralized Volt-VAR control. Using the unsupervised clustering, the whole distribution system can be decomposed into several sub-networks according to the voltage and reactive power sensitivity relationships. Then, the distributed control problem of each sub-network is modeled as Markov games and solved by the improved MADRL algorithm, where each sub-network is modeled as an adaptive agent. An attention mechanism is developed to help each agent focus on specific information that is mostly related to the reward. All agents are centrally trained offline to learn the optimal coordinated Volt-VAR control strategy and executed in a decentralized manner to make online decisions with only local information. Compared with other distributed control approaches, the proposed method can effectively deal with uncertainties, achieve fast decision makings, and significantly reduce the communication requirements. Comparison results with model-based and other data-driven methods on IEEE 33-bus and 123-bus systems demonstrate the benefits of the proposed approach.

distribution network↗

DOE OSTI2025

Generative diffusion model surrogates for mechanistic agent-based biological models

Mechanistic, multicellular, agent-based models are commonly used to investigate tissue, organ, and organism-scale biology at single-cell resolution. The Cellular-Potts Model (CPM) is a powerful and popular framework for developing and interrogating these models. CPMs become computationally expensive at large space- and time- scales making application and investigation of developed models difficult. Surrogate models may allow for the accelerated evaluation of CPMs of complex biological systems. However, the stochastic nature of these models means each set of parameters may give rise to different model configurations, complicating surrogate model development. In this work, we leverage denoising diffusion probabilistic models (DDPMs) to train a generative AI surrogate of a CPM used to investigate in vitro vasculogenesis. We describe the use of an image classifier to learn the characteristics that define unique areas of a 2-dimensional parameter space. We then apply this classifier to aid in surrogate model selection and verification. Our CPM model surrogate generates model configurations 20,000 timesteps ahead of a reference configuration and demonstrates approximately a 22x reduction in computational time as compared to native code execution. Our work represents a step towards the implementation of DDPMs to develop digital twins of stochastic biological systems.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2017

The MSFC Solar Activity Future Estimation (MSAFE) Model

The Natural Environments Branch of the Engineering Directorate at Marshall Space Flight Center (MSFC) provides solar cycle forecasts for NASA space flight programs and the aerospace community. These forecasts provide future statistical estimates of sunspot number, solar radio 10.7 cm flux (F10.7), and the geomagnetic planetary index, Ap, for input to various space environment models. For example, many thermosphere density computer models used in spacecraft operations, orbital lifetime analysis, and the planning of future spacecraft missions require as inputs the F10.7 and Ap. The solar forecast is updated each month by executing MSAFE using historical and the latest month's observed solar indices to provide estimates for the balance of the current solar cycle. The forecasted solar indices represent the 13-month smoothed values consisting of a best estimate value stated as a 50 percentile value along with approximate +/- 2 sigma values stated as 95 and 5 percentile statistical values. This presentation will give an overview of the MSAFE model and the forecast for the current solar cycle.

Suggs, Ron↗

NASA NTRS2017

The MSFC Solar Activity Future Estimation (MSAFE) Model

Suggs, Ron↗

NASA NTRS2017

The MSFC Solar Activity Future Estimation (MSAFE) Model

Suggs, Ron↗

DOE OSTI2019

Exploring MPI Communication Models for Graph Applications Using Graph Matching as a Case Study

Traditional implementations of parallel graph operations on distributed memory platforms are written using Message Passing Interface (MPI) point to point communication primitives such as Send-Recv (blocking and nonblocking). Apart from this classical model, the MPI community has over the years added other communication models; however, their suitability for handling the irregular traffic workloads typical of graph operations remain comparatively less explored. Our aim in this paper is to study these relatively underutilized communication models of MPI for graph applications. More specifically, we evaluate MPI’s one-sided programming, or Remote Memory Access (RMA), and nearest neighborhood collectives using a process graph topology. There are features in these newer models that are intended to better map to irregular communication patterns, as exemplified in graph algorithms. As a concrete application for our case study, we use distributed memory implementations of a weighted graph matching algorithm to investigate performances of MPI-3 RMA and neighborhood collective operations compared to nonblocking Send- Recv. A matching in a graph is a subset of edges such that no two matched edges are incident on the same vertex. A maximum weight matching is a matching of maximum weight computed as the sum of the weights of matched edges. Algorithms for optimal matching have quadratic complexity and are difficult to parallelize. More importantly, execution of graph matching is dominated by high volume of irregular memory accesses, making it an ideal candidate for studying the effects of various MPI communication models on graph applications at scale. Our neighborhood collectives and RMA implementations yields up to 6× speedup over traditional optimized nonblocking Send-Recv implementations, on thousands of cores of the NERSC Cori supercomputer. We believe the lessons learned from this case study can be adopted to benefit a wider range of graph application codes.

Ghosh, Sayan↗

DOE OSTI2019

Shallow Embedded Strain Measurements and Analysis for a NbTi Superconducting Sextupole Coil During Cooling, Excitation, and Quench

The present study deals with strain measurements and their numerical analysis for a niobium titanium wire wounded superconducting sextupole coil in a multi-field operation environment, including cooling down, excitation, and quench. Four low-temperature resistance strain gauges with designed compensation circuits were affixed directly on the surface of the superconducting wires but within glass fiber cloth. Before the sextuple coil’s test was carried out, for the purpose of reliability, based on the designed compensation circuit, some basic experiments were carried out during cooling down, excitation, and quench. The experimental results showed that the shallow embedded low-temperature resistance strain gauges were still highly reproducible with an error of 1% for a variable magnetic field and an error of 5% for a variable thermal field by executing various modes. It shows multi-stage strain monitoring is feasible for the superconducting sextupole. In addition, a numerical multiphysics model for the sextuple coil is also built from Maxwell’s equations and the equilibrium equations for mechanical and thermal deformation. A self-tested elastic modulus of NbTi/Cu stack with epoxy, which is cut from a NbTi/Cu sextupole prototype, at low temperature is used in this simulation. The numerical results have reasonable agreement with the experimental observations and show the multiphysics model with self-tested elastic modulus can be applied to analysis strain behaviors under complicated fields before superconducting magnet assembly. The present results will also provide some strain-measuring technology and multiphysics numerical analysis on an LTS/HTS superconducting magnet developed at the Institute of Modern Physics, Chinese Academy of Sciences (IMP, CAS).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

A comparison of different database technologies for the CMS AsyncStageOut transfer database

AsyncStageOut (ASO) is the component of the CMS distributed data analysis system (CRAB) that manages users transfers in a centrally controlled way using the File Transfer System (FTS3) at CERN. It addresses a major weakness of the previous, decentralized model, namely that the transfer of the user’s output data to a single remote site was part of the job execution, resulting in inefficient use of job slots and an unacceptable failure rate. Currently ASO manages up to 600k files of various sizes per day from more than 500 users per month, spread over more than 100 sites. ASO uses a NoSQL database (CouchDB) as internal bookkeeping and as way to communicate with other CRAB components. Since ASO/CRAB were put in production in 2014, the number of transfers constantly increased up to a point where the pressure to the central CouchDB instance became critical, creating new challenges for the system scalability, performance, and monitoring. This forced a re-engineering of the ASO application to increase its scalability and lowering its operational effort. In this contribution we present a comparison of the performance of the current NoSQL implementation and a new SQL implementation, and how their different strengths and features influenced the design choices and operational experience. We also discuss other architectural changes introduced in the system to handle the increasing load and latency in delivering output to the user.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

End-Use Savings Shapes Measure Documentation: Console Water-to-Air Geothermal Heat Pump

Executive Summary Building on the successfully completed effort to calibrate and validate the U.S. Department of Energy’s ResStock™ and ComStock™ models over the past several years, the objective of this work is to produce national datasets that empower analysts working for federal, state, utility, city, and manufacturer stakeholders to answer a broad range of analysis questions. The goal of this work is to develop energy efficiency, electrification, and demand flexibility end-use load shapes (electricity, gas, propane, or fuel oil) that cover most of the high-impact, market-ready (or nearly market-ready) measures. An end-use savings shape is the difference in energy consumption between a baseline building and a building with an energy efficiency, electrification, or demand flexibility measure applied. It results in a time series profile that is broken down by end use and fuel (electricity or on-site gas, propane, or fuel oil use) at each time step. ComStock is a highly granular, bottom-up model that uses multiple data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual sub-hourly energy consumption of the commercial building stock across the United States. The baseline model intends to represent the U.S. commercial building stock as it existed in 2018. This measure models the conversion of an existing heating, ventilating, and air-conditioning (HVAC) system to a series of “console” water-to-air heat pumps served by a ground heat exchanger. Console water-to-air geothermal heat pumps (GHP) are all-in-one packages that have no or minimal ductwork and serve individual spaces. Properly designed ground heat exchanger-coupled systems can offer benefits in energy efficiency relative to “conventional” HVAC systems, as well as facilitating beneficial electrification. Console GHPs can be coupled to a ground loop on the source side and can directly replace electric baseboard heaters or air-source packaged terminal heat pumps. Console GHPs can also bring in outdoor air for ventilation. This measure will be referred to throughout the document as the “Console GHP” upgrade.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

A galactic approach to neutron scattering science

Neutron scattering science is leading to significant advances in our understanding of materials and will be key to solving many of the challenges that society is facing today. Improvements in scientific instruments are actually making it more difficult to analyze and interpret the results of experiments due to the vast increases in the volume and complexity of data being produced and the associated computational requirements for processing that data. New approaches to enable scientists to leverage computational resources are required, and Oak Ridge National Laboratory (ORNL) has been at the forefront of developing these technologies. We recently completed the design and initial implementation of a neutrons data interpretation platform that allows seamless access to the computational resources provided by ORNL. For the first time, we have demonstrated that this platform can be used for advanced data analysis of correlated quantum materials by utilizing the world's most powerful computer system, Frontier. In particular, we have shown the end-to-end execution of the DCA++ code to determine the dynamic magnetic spin susceptibility χ(q, ω) for a single-band Hubbard model with Coulomb repulsion U/t = 8 in units of the nearest-neighbor hopping amplitude t and an electron density of n = 0.65. The following work describes the architecture, design, and implementation of the platform and how we constructed a correlated quantum materials analysis workflow to demonstrate the viability of this system to produce scientific results.

97 MATHEMATICS AND COMPUTING↗