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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 181 records · Page 10

Linking big models to big data: efficient ecosystem model calibration through Bayesian model emulation

Data-model integration plays a critical role in assessing and improving our capacity to predict ecosystem dynamics. Similarly, the ability to attach quantitative statements of uncertainty around model forecasts is crucial for model assessment and interpretation and for setting field research priorities. Bayesian methods provide a rigorous data assimilation framework for these applications, especially for problems with multiple data constraints. However, the Markov chain Monte Carlo (MCMC) techniques underlying most Bayesian calibration can be prohibitive for computationally demanding models and large datasets. We employ an alternative method, Bayesian model emulation of sufficient statistics, that can approximate the full joint posterior density, is more amenable to parallelization, and provides an estimate of parameter sensitivity. Analysis involved informative priors constructed from a meta-analysis of the primary literature and specification of both model and data uncertainties, and it introduced novel approaches to autocorrelation corrections on multiple data streams and emulating the sufficient statistics surface. We report the integration of this method within an ecological workflow management software, Predictive Ecosystem Analyzer (PEcAn), and its application and validation with two process-based terrestrial ecosystem models: SIPNET and ED2. In a test against a synthetic dataset, the emulator was able to retrieve the true parameter values. A comparison of the emulator approach to standard brute-force MCMC involving multiple data constraints showed that the emulator method was able to constrain the faster and simpler SIPNET model's parameters with comparable performance to the brute-force approach but reduced computation time by more than 2 orders of magnitude. The emulator was then applied to calibration of the ED2 model, whose complexity precludes standard (brute-force) Bayesian data assimilation techniques. Both models are constrained after assimilation of the observational data with the emulator method, reducing the uncertainty around their predictions. Performance metrics showed increased agreement between model predictions and data. Our study furthers efforts toward reducing model uncertainties, showing that the emulator method makes it possible to efficiently calibrate complex models.

58 GEOSCIENCES↗

SHAD: the Scalable High-performance Algorithms and Data-structures Library

The unprecedented amount of data that needs to be processed in emerging data analytics applications poses novel challenges to industry and academia. Scalability and high performance become more than a desirable feature because, due to the scale and the nature of the problems, they draw the line between what is achievable and what is unfeasible. In this paper, we propose SHAD, the Scalable High-performance Algorithms and Data-structures library. SHAD adopts a modular design that confines low level details and promotes reuse. SHAD's core is built on an Abstract Runtime Interface which enhances portability and identifies the minimal set of features of the underlying system required by the framework. The core library includes common data-structures such as: Array, Vector, Map and Set. These are designed to accommodate significant amount of data which can be accessed in massively parallel environments, and used as building blocks for SHAD extensions, i.e. higher level software libraries. We have validated and evaluated our design with a performance and scalability study of the core components of the library. We have validated the design flexibility by proposing a Graph Library as an example of SHAD extension, which implements two different graph data-structures; we evaluate their performance with a set of graph applications. Experimental results show that the approach is promising in terms of both performance and scalability. On a distributed system with 320 cores, SHAD Arrays are able to sustain a throughput of 65 billion operations per second, while SHAD Maps sustain 1 billion of operations per second. Algorithms implemented using the Graph Library exhibit performance and scalability comparable to a custom solution, but with smaller development effort.

Castellana, Vito G.↗

Methodology and Application of Physical Security Effectiveness Based on Dynamic Force-on-Force Modeling

This report describes the research and development being performed at INL towards a dynamic modeling and simulation framework to enable physical security optimization at commercial nuclear power plants. The framework is based on the dynamic modeling tool EMRALD and is demonstrated for applications that can result in physical security optimization. Two main applications are presented: 1. Integrating FLEX portable equipment performance with FOF models of a plant’s physical security posture, and 2. Location optimization of bullet resistant enclosure. The generic framework for modeling FLEX portable equipment is described in detail, followed by a case study modeling an adversarial attack aimed at causing a radiological release by sabotaging the plant’s power supply and its ultimate heat sink capabilities at a hypothetical PWR. Two distinct FLEX deployment strategies, series and parallel, are modeled with distinct timelines. The results of the adversarial attack modeled in a commercial FOF tool, AVERT, are integrated with the FLEX deployment model in EMRALD. Monte Carlo simulation is used to model the distribution of the timeline in FLEX deployment strategies. Thermal-hydraulic analysis of FLEX performance is performed in RELAP5 and integrated with the EMRALD simulations to provide more realistic timelines in the models. The results demonstrate that, even in the extreme case of a successful adversarial attack, deployment of FLEX equipment can result in a significantly high likelihood of preventing radiological release. The modeling and simulation framework of integrating FLEX equipment with FOF models enables the NPPs to credit FLEX portable equipment in the plant security posture, resulting in an efficient and optimized physical security. The objective of location optimization of BRE is to determine the best location in the plant for a new BRE being planned by the plant to enhance their physical security effectiveness. The plant physical security FOF model is integrated with EMRALD that performs Monte Carlo simulation to run different attack scenarios and a discrete set of potential BRE locations. Sensitivity analysis is used to determine the most effective location for the BRE. The optimization approach can be extended to wide applications such as location optimization of remotely operated weapons and other strategic fixed assets.

97 MATHEMATICS AND COMPUTING↗

Draco,Version 6.x.x

Draco is an object-oriented component library geared towards numerically intensive, radiation (particle) transport applications built for parallel computing hardware. It consists of semi-independent packages and a robust build system. The packages in Draco provide a set of components that can be used by multiple clients to build transport codes. The build system can also be extracted for use in clients. Software includes smart pointers, Design-by-Contract assertions, unit test framework, wrapped MPI functions, a file parser, unstructured mesh data structures, a random number generator, root finders and an angular quadrature component.

Thompson, Kelly↗

Stochastic Simulation of Complex Fluid Flows (Progress Report for period 07/01/2016 - 06/30/2018)

At a microscopic scale, fluids are composed of molecules whose positions and velocities are random. This gives rise to thermal fluctuations that span the whole range of scales from the microscopic through the mesoscopic, and even the macroscopic. The inclusion of thermal fluctuations is crucial in multi-scale models, which are an important theme in the research program of the DOE Office of Science, and in particular the ASCR Applied Mathematics program's priority focus area on modeling of complex systems involving processes that span vastly different time and/or length scales. In this five-year Early Career project, the PI Aleksandar Donev and collaborators developed computational algorithms for modeling complex fluid mixtures at small scales using a formulation based on fluctuating hydrodynamics. Novel computational methods were developed to model complex fluids with increasing physical complexity, starting from binary miscible and immiscible mixtures, going through multispecies non-reactive and reactive mixtures, and culminating with reactive electrolytes mixtures of neutral molecules and ions. In close collaboration with the group of John Bell at Lawrence Berkeley National Laboratory, the methods were implemented in a scalable computational framework suitable for modern parallel supercomputers, and made publicly available on github. A number of physical examples in which giant nonequilibrium fluctuations are improtant were studied, with a special focus on instabilities at a liquid-liquid interface driven by gravity, diffusion, reactions, and/or electric fields. The methods and codes developed in this project are expected to enable other novel applications in the DOE Basic Energy Sciences program, and engineering sciences more broadly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Panda: A Compiler Framework for Concurrent CPU $+$ GPU Execution of 3D Stencil Computations on GPU-accelerated Supercomputers

We present a new compiler framework for truly heterogeneous 3D stencil computation on GPU clusters. Our framework consists of a simple directive-based programming model and a tightly integrated source-to-source compiler. Annotated with a small number of directives, sequential stencil C codes can be automatically parallelized for large-scale GPU clusters. The most distinctive feature of the compiler is its capability to generate hybrid MPI$+$ CUDA$+$ OpenMP code that uses concurrent CPU$+$ GPU computing to unleash the full potential of powerful GPU clusters. The auto-generated hybrid codes hide the overhead of various data motion by overlapping them with computation. Test results on the Titan supercomputer and the Wilkes cluster show that auto-translated codes can achieve about 90 % of the performance of highly optimized handwritten codes, for both a simple stencil benchmark and a real-world application in cardiac modeling. The user-friendliness and performance of our domain-specific compiler framework allow harnessing the full power of GPU-accelerated supercomputing without painstaking coding effort.

97 MATHEMATICS AND COMPUTING↗

Early experiences on the OLCF Frontier system with AthenaPK and Parthenon–Hydro

The Oak Ridge Leadership Computing Facility (OLCF) has been preparing the nation's first exascale system, Frontier, for production and end users. Frontier is based on HPE Cray's new EX architecture and Slingshot interconnect and features 74 cabinets of optimized 3rd Gen AMD EPYC CPUs for HPC and AI and AMD Instinct 250X accelerators. As a part of this preparation, “real-world” user codes have been selected to help assess the functionality, performance, and usability of the system. This article describes early experiences using the system in collaboration with the Hamburg Observatory for two selected codes, which have since been adopted in the OLCF test harness. Experiences discussed include efforts to resolve performance variability and per-cycle slowdowns. Results are shown for a performance portable astrophysical magnetohydronamics code, AthenaPK, and a mini-application stressing the core functionality of a performance portable block-structured adaptive mesh refinement framework, Parthenon-Hydro. Here, these results show good scaling characteristics to the full system. At the largest scale, the Parthenon-Hydro miniapp reaches a total of $1.7$ $\times$ $10^{13}$ zone-cycles/s on 9216 nodes (73,728 logical GPUs) at ≈92% weak scaling parallel efficiency (starting from a single node using a second-order, finite-volume method).

97 MATHEMATICS AND COMPUTING↗

Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery

Future scientific discoveries will rely on flexible ecosystems that incorporate modern scientific instruments, high performance computing resources, parallel distributed data storage, and performant networks across multiple, independent facilities. In addition to connecting physical resources, such an ecosystem presents many challenges in logistics and accessibility, especially in orchestrating computations and experiments that span across leadership computing systems and experimental instruments. Past efforts have typically been application-specific or limited to interfaces for computing resources. This paper proposes a general framework for integrating computation resources and instrument operations, addressing challenges in code development/execution, data staging and collection, software stack, control mechanisms, resource authorization and governance, and hardware integration. We also describe a demonstration use case wherein a Bayesian optimization algorithm running on an edge computing resource guides a scanning probe microscope to autonomously and intelligently characterize a material sample. This science edge ecosystem framework will provide a blueprint for federating multi-institutional, disparate resources and orchestrating scientific workflows across them to enable next-generation discoveries.

Somnath, Suhas↗

A Visual Analytics Framework for Reviewing Streaming Performance Data

Understanding and tuning the performance of extreme-scale parallel computing systems demands a streaming approach due to the computational cost of applying offline algorithms to vast amounts of performance log data. Analyzing large streaming data is challenging because the rate of receiving data and limited time to comprehend data make it difficult for the analysts to sufficiently examine the data without missing important changes or patterns. To support streaming data analysis, we introduce a visual analytic framework comprising of three modules: data management, analysis, and interactive visualization. The data management module collects various computing and communication performance metrics from the monitored system using streaming data processing techniques and feeds the data to the other two modules. The analysis module automatically identifies important changes and patterns at the required latency. In particular, we introduce a set of online and progressive analysis methods for not only controlling the computational costs but also helping analysts better follow the critical aspects of the analysis results. Finally, the interactive visualization module provides the analysts with a coherent view of the changes and patterns in the continuously captured performance data. Through a multi-faceted case study on performance analysis of parallel discrete-event simulation, we demonstrate the effectiveness of our framework for identifying bottlenecks and locating outliers.

Human-centered computing↗

Performance Evaluation of Heterogeneous GPU Programming Frameworks for Hemodynamic Simulations

Preparing for the deployment of large scientific and engineering codes on upcoming exascale systems with GPU-dense nodes is made challenging by the unprecedented diversity of device architectures and heterogeneous programming models. In this work, we evaluate the process of porting a massively parallel, fluid dynamics code written in CUDA to SYCL, HIP, and Kokkos with a range of backends, using a combination of automated tools and manual tuning. We use a proxy application along with a custom performance model to inform the results and identify additional optimization strategies. At scale performance of the programming model implementations are evaluated on pre-production GPU node architectures for Frontier and Aurora, as well as on current NVIDIA device-based systems Summit and Polaris. Real-world workloads representing 3D blood flow calculations in complex vasculature are assessed. Our analysis highlights critical trade-offs between code performance, portability, and development time.

Martin, Aristotle↗

cuAlign: Scalable Network Alignment on GPU Accelerators

Given two graphs, the objective of network alignment is to find the best one-to-one mapping of vertices in one graph (??) to vertices in the other (??), such that the number of overlaps is maximized. We say that edges(??, ??) ???and(??', ??') ??? are overlapped if ?? is mapped to ??' and ?? is mapped to??'. Network alignment is an important optimization problem with several applications in bioinformatics, computer vision and ontology matching. Since it is an NP-hard problem, efficient heuristics and scalable implementations are necessary. In this work, we introduce a new framework that combines the concepts of intra-network proximity using vertex embedding,Belief Propagation (BP) and approximate weighted matching, and provides qualitative improvements up to22%over state-of-the-art approaches. We also provide scalable implementations on GPU accelerators, demonstrating up to19×speedup for Belief Propagation and 3× speedup for approximate weighted matching relative to previous multithreaded implementation. A combination of combinatorial and algebraic kernels within the network alignment algorithm poses significant hurdles for parallelization. Load imbalance and irregular DRAM traffic limit achievable performance on GPUs. Our novel approach identifies and exploits unique structural proper-ties of the BP-based algorithm and employs code fusion to reduce data movement between different steps of the algorithm. Using a diverse set of inputs, we demonstrate qualitative improvements of our algorithms, and performance gains of our GPU-accelerated implementation. We believe that our work will enable algorithmic improvements and practical applications of network alignment.

Xiang, Lizhi↗

MOOSE ProbML: Parallelized probabilistic machine learning and uncertainty quantification for computational energy applications

Here, this paper presents the development and demonstration of massively parallel probabilistic machine learning (ML) and uncertainty quantification (UQ) capabilities within the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source computational platform for parallel finite element and finite volume analyses. In addressing the computational expense and uncertainties inherent in complex multiphysics simulations, this paper integrates Gaussian process (GP) variants, active learning, Bayesian inverse UQ, adaptive forward UQ, Bayesian optimization, evolutionary optimization, and Markov chain Monte Carlo (MCMC) within MOOSE. It also elaborates on the interaction among key MOOSE systems — Sampler, MultiApp, Reporter, and Surrogate — in enabling these capabilities. The modularity offered by these systems enables development of a multitude of probabilistic ML and UQ algorithms in MOOSE. Example code demonstrations include parallel active learning and parallel Bayesian inference via active learning. The impact of these developments is illustrated through five applications relevant to computational energy applications: UQ of nuclear fuel fission product release, using parallel active learning Bayesian inference; very rare events analysis in nuclear microreactors using active learning; advanced manufacturing process modeling using multi-output GPs (MOGPs) and dimensionality reduction; fluid flow using deep GPs (DGPs); and tritium transport model parameter optimization for fusion energy, using batch Bayesian optimization. These capabilities are part of the MOOSE framework.

97 - MATHEMATICS AND COMPUTING↗

A graph-based computational framework for simulation and optimisation of coupled infrastructure networks

Here, we present a computational framework that facilitates the construction, instantiation, and analysis of large-scale optimization and simulation applications of coupled energy networks. The framework integrates the optimization modeling package PLASMO and the simulation package DMNetwork (built around PETSc). These tools use a common graphbased abstraction that enables us to achieve compatibility between data structures and to build applications that use network models of different physical fidelity. We also describe how to embed these tools within complex computational workflows using SWIFT, which is a tool that facilitates parallel execution of multiple simulation runs and management of input and output data. We discuss how to use these capabilities to target coupled natural gas and electricity systems.

42 ENGINEERING↗

Who watches the watchers?: preventing fault in a fault tolerance library

The Scalable Checkpoint/Restart library (SCR) was developed and is used by researchers at Lawrence Livermore National Laboratory to provide a fast and efficient method of saving and recovering large applications during runtime on high-performance computing (HPC) systems. Though SCR protects other programs, up until June 2017, nothing was actively protecting SCR. The goal of this project was to automate the building and testing of this library on the varying HPC architectures on which it is used. Our methods centered around the use of a continuous integration tool called Bamboo that allowed for automation agents to be installed on the HPC systems themselves. These agents provided a way for us to establish a new and unique way to automate and customize the allocation of resources and running of tests with CMake’s unit testing framework, CTest, as well as integration testing scripts though an HPC package manager called Spack. These methods provided a parallel environment in which to test the more complex features of SCR. As a result, SCR is now automatically built and tested on several HPC architectures any time changes are made by developers to the library’s source code. The results of these tests are then communicated back to the developers for immediate feedback, allowing them to fix functionality of SCR that may have broken. Hours of developers’ time are now being saved from the tedious process of manually testing and debugging, which saves money and allows the SCR project team to focus their efforts towards development. Thus, HPC system users can use SCR in conjunction with their own applications to efficiently and effectively checkpoint and restart as needed with the assurance that SCR itself is functioning properly.

97 MATHEMATICS AND COMPUTING↗

AthenaK: A Performance-portable Version of the Athena++ Adaptive Mesh Refinement Framework

We describe AthenaK: a new implementation of the Athena++ block-based adaptive mesh refinement framework using the Kokkos programming model. Finite volume methods for Newtonian, special relativistic, and general relativistic (GR) hydrodynamics and magnetohydrodynamics (MHD), and GR-radiation hydrodynamics and MHD, as well as a module for evolving Lagrangian tracer or charged test particles (e.g., cosmic rays) are implemented using the framework. In two companion papers, we describe (1) a new solver for the Einstein equations based on the Z4c formalism, and (2) a GRMHD solver in dynamical spacetimes also implemented using the framework, enabling new applications in numerical relativity. By adopting Kokkos, the code can be run on virtually any hardware, including CPUs, GPUs from multiple vendors, and emerging Advanced RISC Machine processors. AthenaK shows excellent performance and weak scaling, achieving over 1 billion cell updates per second for hydrodynamics in three dimensions on a single NVIDIA Grace Hopper processor. It does this with a typical parallel efficiency of 80% on 65,536 AMD GPUs on the OLCF Frontier system. Such performance portability enables AthenaK to leverage modern exascale computing systems for challenging applications in astrophysical fluid dynamics, numerical relativity, and multimessenger astrophysics.

79 ASTRONOMY AND ASTROPHYSICS↗

Managing variations among nodes in parallel system frameworks

Systems, apparatuses, and methods for managing variations among nodes in parallel system frameworks. Sensor and performance data associated with the nodes of a multi-node cluster may be monitored to detect variations among the nodes. A variability metric may be calculated for each node of the cluster based on the sensor and performance data associated with the node. The variability metrics may then be used by a mapper to efficiently map tasks of a parallel application to the nodes of the cluster. In one embodiment, the mapper may assign the critical tasks of the parallel application to the nodes with the lowest variability metrics. In another embodiment, the hardware of the nodes may be reconfigured so as to reduce the node-to-node variability.

97 MATHEMATICS AND COMPUTING↗

4.0 MOOSE: Enabling massively parallel Multiphysics simulation

Approaching 18 years of existence, MOOSE—the Multiphysics Object-Oriented Simulation Environment—is being developed at a higher pace than ever before. With significant support from four research institutions across the globe, and dozens of new contributors, the capabilities of the framework are being expanded to meet modeling challenges in a wide variety of fields from nuclear system design, to geomechanics, to material science. This includes new development in equation discretization techniques, solver methods, meshing capabilities, application deployment, and user interface improvements. Applications built on MOOSE benefit from all these improvements.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Expanding on Successful Concepts, Models, and Organization

In her letter to the editor1 regarding our recent Feature Article “Completing the Link between Exposure Science and Toxicology for Improved Environmental Health Decision Making: The Aggregate Exposure Pathway Framework” 2, Dr. von Göetz expressed several concerns about terminology, and the perception that we propose the replacement of successful approaches and models for exposure assessment with a concept. We are glad to have the opportunity to address these issues here. If the goal of the AEP framework was to replace existing exposure models or databases for organizing exposure data with a concept, we would share Dr. von Göetz concerns. Instead, the outcome we promote is broader use of an organizational framework for exposure science. The framework would support improved generation, organization, and interpretation of data as well as modeling and prediction, not replacement of models. The field of toxicology has seen the benefits of wide use of one or more organizational frameworks (e.g., mode and mechanism of action, adverse outcome pathway). These frameworks influence how experiments are designed, data are collected, curated, stored and interpreted and ultimately how data are used in risk assessment. Exposure science is poised to similarly benefit from broader use of a parallel organizational framework, which Dr. von Göetz correctly points out, is currently used in the exposure modeling community. In our view, the concepts used so effectively in the exposure modeling community, expanded upon in the AEP framework, could see wider adoption by the field as a whole. The value of such a framework was recognized by the National Academy of Sciences.3 Replacement of models, databases, or any application with the AEP framework was not proposed in our article. The positive role broader more consistent use of such a framework might have in enabling and advancing “general activities such as data acquisition, organization…,” and exposure modeling was discussed in some detail. Like Dr. von Göetz, we recognized the challenges associated with acceptance of the terminology, definitions, and structure proposed in the paper. To address these challenges, an expert workshop was held in May, 2016 to consider and revise the “basic elements” outlined in the paper. The attendees produced revisions to the terminology (e.g., key events) that align with terminology currently in use in the field. We were also careful in our paper to acknowledge a point raised by Dr. von Göetz, that the term AEP implies aggregation, providing these clarifications: “The simplest form of an AEP represents a single source and a single pathway and may more commonly be referred to as an exposure pathway,”; and “An aggregate exposure pathway may represent multiple sources and transfer through single pathways to the TSE, single sources and transfer through multiple pathways to the target site exposure (TSE), or any combination of these.” These clarifications address the concern that the AEP term is not accurate or logical, and further expands upon the word “aggregate” in a broader context. Our use of AEP is consistent with the definition for “aggregate exposure”, which refers to the combined exposures to a single chemical across multiple routes and pathways.3 The AEP framework embraces existing methods for collection, prediction, organization, and interpretation of human and ecological exposure data cited by Dr. von Göetz. We remain hopeful that wider recognition and use of an organizing concept for exposure information across the exposure science, toxicology and epidemiology communities advances the development of the kind of infrastructure and models Dr. von Göetz discusses. This outcome would be a step forward, rather than a step backward.

exposure science↗