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DOE OSTI2020

A2Cloud‐RF : A random forest based statistical framework to guide resource selection for high‐performance scientific computing on the cloud

Summary This article proposes a random‐forest based A2Cloud framework to match scientific applications with Cloud providers and their instances for high performance. The framework leverages four engines for this task: PERF engine, Cloud trace engine, A2Cloud‐ext engine, and the random forest classifier (RFC) engine. The PERF engine profiles the application to obtain performance characteristics, including the number of single‐precision (SP) floating‐point operations (FLOPs), double‐precision (DP) FLOPs, x87 operations, memory accesses, and disk accesses. The Cloud trace engine obtains the corresponding performance characteristics of the selected Cloud instances including: SP floating point operations per second (FLOPS), DP FLOPS, x87 operations per second, memory bandwidth, and disk bandwidth. The A2Cloud‐ext engine uses the application and Cloud instance characteristics to generate objective scores that represent the application‐to‐Cloud match. The RFC engine uses these objective scores to generate two types of random forests to assist users with rapid analysis: application‐specific random forests (ARF) and application‐class based random forests. The ARF consider only the input application's characteristics to generate a random forest and provide numerical ratings to the selected Cloud instances. To generate the application‐class based random forests, the RFC engine downloads the application profiles and scores of previously tested applications that perform similar to the input application. Using these data, the RFC engine creates a random forest for instance recommendation. We exhaustively test this framework using eight real‐world applications across 12 instances from different Cloud providers. Our tests show significant statistical agreement between the instance ratings given by the framework and the ratings obtained via actual Cloud executions.

Samuel, David↗

DOE OSTI2016

Water‐Based Assembly of Polymer–Metal Organic Framework (MOF) Functional Coatings

Metal organic frameworks (MOFs) have gained attention for their porosity, size selectivity, and structural diversity. There is a need for MOF‐based coatings, particularly in applications such as separations, electronics, and energy; yet forming thin, functional, conformal coatings is prohibitive because MOFs exist as a powder. Layer‐by‐layer assembly, a versatile thin film coating approach, offers a unique solution to this problem, but this approach requires MOFs that are water‐dispersible and bear a surface charge. Here, these issues are addressed by examining water‐based dispersions of MIL‐101(Cr) that facilitate the formation of robust polymer–MOF hybrid coatings. Specifically, the substrate to be coated is alternately exposed to an aqueous solution of poly(styrene sulfonate) and nano MIL‐101(Cr) dispersion, yielding linear film growth and coatings with a MOF content as high as 77 wt%. This approach is surface‐agnostic, in which the coating is successfully applied to silicon, glass, flexible plastic, and even cotton fabric, conformally coating individual fibers. By contrast, prior attempts at forming MOF‐coatings are severely limited to a handful of surfaces, require harsh chemical treatment, and are not conformal. The approach presented here unambiguously confirms that MOFs can be conformally coated onto complex and unusual surfaces, opening the door for a wide variety of applications.

De, Souvik↗

DOE OSTI2021

CPS Testbed Architectures for WAMPAC using Industrial Substation and Control Center Platforms and Attack-Defense Evaluation

Advanced persistent threats and cyberattacks can impact wide-area monitoring, protection, and control (WAMPAC) system operation. Many cyber-physical system (CPS) testbeds have been developed for attack-defense experimentation and attack-resiliency tools evaluation for WAMPAC, but they are limited to a simulation-and-emulation based environment. This paper presents a quasi-realistic CPS attack-defense testbed-based framework for WAMPAC applications using the industrial substation and control center platforms such as eTerra integrated with the hardware-in-the-loop CPS smart grid testbed available at Iowa State University. The proposed framework includes various combinations of industry-grade substation and control center platforms, communication topologies, real-time digital simulators, and a novel cyber-physical distributed intrusion-and-anomaly detection system (D-IADS) for WAMPAC applications. The D-IADS includes a master at the control center and geographically distributed sensor devices at each substation. Each D-IADS sensor deployed at a substation or control center network monitors ingress and egress traffic, detect intrusions, and dispatch alerts to the D-IADS master. The D-IADS master centrally monitors and analyze the alerts and controls D-IADS sensors. We considered an EMP60 synthetic CPS grid as a case study to demonstrate the framework and proposed D-IADS for WAMPAC applications against cyberattack vectors such as Man-in-the-Middle DNP3 attack, denial-of-service, and data-integrity attacks.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Data Requirements for Application of Risk-Based Dynamic Contingency Analysis to Evaluate Hurricane Impact to Electrical Infrastructure in Puerto Rico

This paper presents a risk-based dynamic contingency analysis framework that was used to evaluate the hurricane impact to electrical infrastructure in Puerto Rico. PNNL developed a scalable risk-based framework for identifying high-voltage transmission resilience improvements by classifying and prioritizing high-risk power grid contingencies (system failures) under hurricane impact. The risk-based framework is founded on grid outage definitions with their associated probabilities of occurrence from hurricane events, in combination with an impact assessment derived from detailed dynamic cascading failure analysis. This paper focuses on a discussion around data requirements for transmission resilience planning for hurricane events, derived from the development of the risk-based framework and its application to Puerto Rico. This paper launches an important first step in encouraging the engineering community and power system industry to move towards establishing resilience planning as a routine practice. Since actual results for Puerto Rico contain sensitive information, sample simulation results will be used to illustrate the data requirements and risk-based dynamic cascading framework on the Puerto Rico power grid, as well as demonstrate the potential for such a simulation framework. The paper includes a discussion on the lessons learned, importance and need for improved datasets that are not usually considered in traditional power system planning. The paper will also elaborate on how the scalable simulation framework and datasets might be expanded to larger footprints and leveraged for modelling other types of natural disasters.

DCAT, Puerto Rico, hurricane, Power System Stabili↗

DOE OSTI2026

Coarse-grained resource allocation modeling for decoding and rewiring microbial metabolism

Microbial metabolism is a complex, emergent system driven by the coordinated interplay of intricate and dynamic molecular processes. To elucidate cellular behavior and enable biotechnological applications, quantitative models that address the inherent complexity of metabolism have been developed from a resource allocation perspective. Here, we synthesize recent advances in coarse-grained resource allocation frameworks and their applications in understanding microbial physiology and guiding gene circuit design. Here, these frameworks reveal global regulatory constraints and predict cellular adaptation to nutrient and environmental changes. In addition, they enable the quantification of metabolic costs, the dissection of circuit–host interactions, and the development of strategies for burden mitigation. Collectively, these modeling frameworks provide a powerful platform for uncovering quantitative principles of microbial growth and engineering robust synthetic biological systems.

coarse-grained modeling↗

NASA NTRSDate not supplied

A Framework for Mesh-Geometry Associativity during Mesh Adaptation

A framework has been developed for describing how a computational mesh is associated to the geometry model it discretizes. The target application of this framework is surface mesh adaptation in a CFD flow solver. The framework, called MeshLink, consists of two components. First, a schema has been defined for describing the one-to-many associativity of a surface mesh to the geometry model entities to which it is attached. Second, a high-level library provides a kernel-agnostic wrapper for providing the necessary geometry queries to an application (e.g., mesher, flow solver). Both the schema and library are provided freely and openly. MeshLink’s ability to support solution mesh adaptation on linear and curved meshes for a high-order flow solution is demonstrated on several test cases relevant to the aerospace and automotive industries.

mesh adaptation↗

DOE OSTI2025

A neural master equation framework for multiscale modeling of molecular processes: application to atomic-scale plasma processes

Plasma-surface interactions (PSI) play a crucial role in microelectronics fabrication; however, their multiscale nature and array of complex, often unknown interactions make computational modeling of PSIs extremely difficult. To this end, we propose a general neural master equation (NME) framework that uses master equations to describe the dynamics of a molecular process, wherein neural networks learned from atomistic simulations represent unknown transitions between different system states. By leveraging the physics-based structure of master equations and data-driven state transitions, the NME framework promotes generalizability and physics interpretability, and can bridge disparate length and time scales. The framework is demonstrated for multiscale modeling of Si atomic layer etching and reactive ion etching, where the learned NME-based surface kinetic models exhibit good predictive and extrapolative capabilities for predicting experimentally relevant observables as a function of process parameters. The NME-based surface kinetic models obey physical constraints, which are violated in models based on neural ordinary differential equations. The proposed NME framework for multiscale modeling of molecular processes can pave the way for the discovery of new chemistries and materials in atomic-scale plasma processes.

Chemical engineering↗

DOE OSTI2018

Microporous and Flexible Framework Acoustic Metamaterials for Sound Attenuation and Contrast Agent Applications

The low-frequency (100-1250 Hz) acoustic properties of metal-organic framework (MOF) materials were examined in impedance tube experiments. The anomalously-high sound transmission loss of HKUST-1, FeBTC, and MIL-53(Al) quantitatively demonstrated that these prototypical MOFs are absorptive acoustic metamaterials. To the best of our knowledge this is the first example of MOFs that have been demonstrated to be acoustic metamaterials. The low-frequency acoustic dampening by subwavelength MOF metamate-rials is likely due to sound dissipation and absorption facilitated by multiple internal reflections within the microporous framework structure. Modification of MIL-53(Al) with flexible organic linkers clarified that acoustic signatures of the metal-organic frameworks may be tailored to add or alter certain diagnostic acoustic signatures. These results may be applied to the rational design of lightweight sound-insulating construction materials and acoustic contrast agents for subsurface mapping and monitoring applications at low frequency (100-1250 Hz).

Miller, Quin R. S. (ORCID:0000000330099702)↗

DOE OSTI2023

A formally certified end-to-end implementation of Shor’s factorization algorithm

Quantum computing technology may soon deliver revolutionary improvements in algorithmic performance, but it is useful only if computed answers are correct. While hardware-level decoherence errors have garnered significant attention, a less recognized obstacle to correctness is that of human programming errors—“bugs.” Techniques familiar to most programmers from the classical domain for avoiding, discovering, and diagnosing bugs do not easily transfer, at scale, to the quantum domain because of its unique characteristics. To address this problem, we have been working to adapt formal methods to quantum programming. With such methods, a programmer writes a mathematical specification alongside the program and semiautomatically proves the program correct with respect to it. The proof’s validity is automatically confirmed—certified—by a “proof assistant.” Formal methods have successfully yielded high-assurance classical software artifacts, and the underlying technology has produced certified proofs of major mathematical theorems. As a demonstration of the feasibility of applying formal methods to quantum programming, we present a formally certified end-to-end implementation of Shor’s prime factorization algorithm, developed as part of a framework for applying the certified approach to general applications. By leveraging our framework, one can significantly reduce the effects of human errors and obtain a high-assurance implementation of large-scale quantum applications in a principled way.

Science & Technology - Other Topics↗

DOE OSTI2023

AMRIC: A Novel In Situ Lossy Compression Framework for Efficient I/O in Adaptive Mesh Refinement Applications

As supercomputers advance towards exascale capabilities, computational intensity increases significantly, and the volume of data requiring storage and transmission experiences exponential growth. Adaptive Mesh Refinement (AMR) has emerged as an effective solution to address these two challenges. Concurrently, error-bounded lossy compression is recognized as one of the most efficient approaches to tackle the latter issue. Despite their respective advantages, few attempts have been made to investigate how AMR and error-bounded lossy compression can function together. To this end, this study presents a novel in-situ lossy compression framework that employs the HDF5 filter to improve both I/O costs and boost compression quality for AMR applications. We implement our solution into the AMReX framework and evaluate on two real-world AMR applications, Nyx and WarpX, on the Summit supercomputer. Experiments with 512 cores demonstrate that AMRIC improves the compression ratio by 81X and the I/O performance by 39X over AMReX's original compression solution.

Wang, Daoce↗

DOE OSTI2019

SF-19-055 deer

deer is an application based on the MOOSE framework (https://mooseframework.org/) developed at Idaho National Laboratory. The application extends the framework to handle structural problems with a consistent large deformation framework as well as adding miscellaneous utility routines we have found useful in our work on high temperature structural design. (Provide additional information if necessary in Supplemental section below.) Year code

Messner, Mark↗

DOE OSTI2026

Antarctic ice sheet model comparison with uncurated geological constraints shows that higher spatial resolution improves deglacial reconstructions

Accurately reconstructing past changes to the shape and volume of the Antarctic ice sheet relies on the use of physically based and thus internally consistent ice sheet modeling, benchmarked against spatially limited geologic data. The challenge in model benchmarking against geologic data is diagnosing whether model-data misfits are the result of an inadequate model, inherently noisy or biased geologic data, and/or incorrect association between modeled quantities and geologic observations. In this work we address this challenge by (i) the development and use of a new model-data evaluation framework applied to an uncurated data set of geologic constraints, and (ii) nested high-spatial-resolution modeling designed to test the hypothesis that model resolution is an important limitation in matching geologic data. While previous approaches to model benchmarking employed highly curated datasets, our approach applies an automated screening and quality control algorithm to an uncurated public dataset of geochronological observations (specifically, cosmogenic-nuclide exposure-age measurements from glacial deposits in ice-free areas). This optimizes data utilization by including more geological constraints, reduces potential interpretive bias, and allows unsupervised assimilation of new data as they are collected. We also incorporate a nested model framework in which high-resolution domains are downscaled from a continent-wide ice sheet model. We highlight the application of this framework by applying these methods to a small ensemble of deglacial ice-sheet model simulations, and demonstrate that the nested approach improves the ability of model simulations to match exposure age data collected from areas of complex topography and ice flow. We develop a range of diagnostic model-data comparison metrics to provide more insight into model performance than possible from a single-valued misfit statistic, showing that different metrics capture different aspects of ice sheet deflation.

Geosciences↗

DOE OSTI2023

A Theoretical Open Architecture Framework and Technology Stack for Digital Twins in Energy Sector Applications

Digital twin is often viewed as a technology that can assist engineers and researchers make data-driven system and network-level decisions. Across the scientific literature, digital twins have been consistently theorized as a strong solution to facilitate proactive discovery of system failures, system and network efficiency improvement, system and network operation optimization, among others. With their strong affinity to the industrial metaverse concept, digital twins have the potential to offer high-value propositions that are unique to the energy sector stakeholders to realize the true potential of physical and digital convergence and pertinent sustainability goals. Although the technology has been known for a long time in theory, its practical real-world applications have been so far limited, nevertheless with tremendous growth projections. In the energy sector, there have been theoretical and lab-level experimental analysis of digital twins but few of those experiments resulted in real-world deployments. There may be many contributing factors to any friction associated with real-world scalable deployment in the energy sector such as cost, regulatory, and compliance requirements, and measurable and comparable methods to evaluate performance and return on investment. Those factors can be potentially addressed if the digital twin applications are built on the foundations of a scalable and interoperable framework that can drive a digital twin application across the project lifecycle: from ideation to theoretical deep dive to proof of concept to large-scale experiment to real-world deployment at scale. This paper is an attempt to define a digital twin open architecture framework that comprises a digital twin technology stack (D-Arc) coupled with information flow, sequence, and object diagrams. Those artifacts can be used by energy sector engineers and researchers to use any digital twin platform to drive research and engineering. This paper also provides critical details related to cybersecurity aspects, data management processes, and relevant energy sector use cases.

Gourisetti, Sri, Nikhil Gupta (ORCID:0000000188778↗

DOE OSTI2019

Quantifying Climate and Catchment Control on Hydrological Drought in the Continental United States

The evolution of hydrological drought events is a result of complex (nonlinear) interactions between climate and catchment processes. To investigate such nonlinear relationship, we integrated a machine learning modeling framework based on the random forest (RF) algorithms with an interpretation framework to quantify the role of climate and catchment controls on hydrological drought. More particularly, our framework interprets a built RF machine-learning model to identify dominant variables and visualize their functional dependence and interaction effects on hydrological drought characteristics utilizing concepts of minimal depth, interactive depth, and partial dependence. We test our proposed modeling framework based on a set of 652 continental United States catchments with minimal human interference for a period of 1979–2010. Application of this framework indicated presence of three distinct drought regimes, which includes, Regime 1: droughts with longer duration, less frequent and lesser intensity; Regime 2: droughts with moderate duration, moderate frequency, and moderate intensity; and Regime 3: droughts with shorter duration, more frequent, and more intense. RF algorithm was able to accurately model the drought characteristics (intensity, duration, and number of events) for all the three drought regimes as a function of selected variables. It was observed that the type of dominant variables as well as their nonlinear functional relationship with hydrological droughts characteristics can vary between three selected regimes. Finally, our interpretation framework indicated that catchment characteristics have a significant role in controlling the hydrologic drought for catchments (regime 1), whereas both climate and catchment characteristics control hydrological drought in regimes 2 and 3.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

An Integrated Modeling Framework for Sediment Dynamics During Urban Flooding: Application to Hurricane Harvey in Houston

Floodwater can mobilize and redistribute large volumes of sediment from upland to downstream urban areas, threatening infrastructure, water quality, and ecosystem health. However, existing modeling approaches often fail to capture sediment dynamics in urban floodplains due to the lack of integration between upland hydrological processes and riverine sediment transport. This study presents the first integrated modeling framework that couples the Energy Exascale Earth System Model (E3SM) land component, which simulates runoff and hillslope erosion, with TELEMAC-GAIA, a two-dimensional hydrodynamic and sediment transport model. This framework enables the fully distributed, process-based simulation of high-resolution (as fine as 30 m) sediment dynamics from hillslopes to floodplains. Applied to a highly urbanized watershed in Houston during Hurricane Harvey, this framework reproduced observed water levels at 16 USGS gauges (median R 2 = 0.83 and KGE = 0.78), key sediment dynamics such as sediment transport and deposition processes, and reproduced spatial deposition patterns consistent with LiDAR-derived data. Based on the simulation, we estimate 8.0 million m 3 of event-scale sediment deposition, including 5.7 million m 3 trapped in the flood-control reservoirs and 2.3 million m 3 deposited along major channels and floodplains. Using a representative unit removal cost, this corresponds to an estimated dredging cost of $581 million for total deposition. These results provide a first-order, physically based quantification of Harvey-scale sediment impacts. This study provides a valuable tool for the holistic analysis of sediment dynamics triggered by extreme urban flooding, supporting flood-resilience planning. More broadly, it highlights the importance of integrating physically based hydrological processes for urban flooding and sediment research.

Hurricane Harvey↗

DOE OSTI2022

MAPredict: Static Analysis Driven Memory Access Prediction Framework for Modern CPUs

Application memory access patterns are crucial in deciding how much traffic is served by the cache and forwarded to the dynamic random-access memory (DRAM). However, predicting such memory traffic is difficult because of the interplay of prefetchers, compilers, parallel execution, and innovations in manufacturer-specific micro-architectures. This research introduced MAPredict, a static analysis-driven framework that addresses these challenges to predict last-level cache (LLC)-DRAM traffic. By exploring and analyzing the behavior of modern Intel processors, MAPredict formulates cache-aware analytical models. MAPredict invokes these models to predict LLC-DRAM traffic by combining the application model, machine model, and user-provided hints to capture dynamic information. MAPredict successfully predicts LLC-DRAM traffic for different regular access patterns and provides the means to combine static and empirical observations for irregular access patterns. Evaluating 130 workloads from six applications on recent Intel micro-architectures, MAPredict yielded an average accuracy of 99% for streaming, 91% for strided, and 92% for stencil patterns. By coupling static and empirical methods, up to 97% average accuracy was obtained for random access patterns on different micro-architectures.

Monil, M. A. H.↗

DOE OSTI2024

A survey on checkpointing strategies: Should we always checkpoint à la Young/Daly?

The Young/Daly formula provides an approximation of the optimal checkpointing period for a parallel application executing on a supercomputing platform. It was originally designed to handle fail-stop errors for preemptible tightly-coupled applications, but has been extended to other application and resilience frameworks. Here, we provide some background and survey various scenarios to assess the usefulness and limitations of the formula, both for preemptible applications and workflow applications represented as a graph of tasks. We also discuss scenarios with uncertainties, and extend the study to silent errors. We exhibit cases where the optimal period is of a different order than that dictated by the Young/Daly formula, and finally we explain how checkpointing can be further combined with replication.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2014

Collaborative WorkBench for Researchers - Work Smarter, Not Harder

It is important to define some commonly used terminology related to collaboration to facilitate clarity in later discussions. We define provisioning as infrastructure capabilities such as computation, storage, data, and tools provided by some agency or similarly trusted institution. Sharing is defined as the process of exchanging data, programs, and knowledge among individuals (often strangers) and groups. Collaboration is a specialized case of sharing. In collaboration, sharing with others (usually known colleagues) is done in pursuit of a common scientific goal or objective. Collaboration entails more dynamic and frequent interactions and can occur at different speeds. Synchronous collaboration occurs in real time such as editing a shared document on the fly, chatting, video conference, etc., and typically requires a peer-to-peer connection. Asynchronous collaboration is episodic in nature based on a push-pull model. Examples of asynchronous collaboration include email exchanges, blogging, repositories, etc. The purpose of a workbench is to provide a customizable framework for different applications. Since the workbench will be common to all the customized tools, it promotes building modular functionality that can be used and reused by multiple tools. The objective of our Collaborative Workbench (CWB) is thus to create such an open and extensible framework for the Earth Science community via a set of plug-ins. Our CWB is based on the Eclipse [2] Integrated Development Environment (IDE), which is designed as a small kernel containing a plug-in loader for hundreds of plug-ins. The kernel itself is an implementation of a known specification to provide an environment for the plug-ins to execute. This design enables modularity, where discrete chunks of functionality can be reused to build new applications. The minimal set of plug-ins necessary to create a client application is called the Eclipse Rich Client Platform (RCP) [3]; The Eclipse RCP also supports thousands of community-contributed plug-ins, making it a popular development platform for many diverse applications including the Science Activity Planner developed at JPL for the Mars rovers [4] and the scientific experiment tool Gumtree [5]. By leveraging the Eclipse RCP to provide an open, extensible framework, a CWB supports customizations via plug-ins to build rich user applications specific for Earth Science. More importantly, CWB plug-ins can be used by existing science tools built off Eclipse such as IDL or PyDev to provide seamless collaboration functionalities.

Ramachandran, Rahul↗