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DOE OSTI2020

GMRES with embedded ensemble propagation for the efficient solution of parametric linear systems in uncertainty quantification of computational models

In a previous work, embedded ensemble propagation was proposed to improve the efficiency of sampling-based uncertainty quantification methods of computational models on emerging computational architectures. It consists of simultaneously evaluating the model for a subset of samples together, instead of evaluating them individually. A first approach introduced to solve parametric linear systems with ensemble propagation is ensemble reduction. In Krylov methods for example, this reduction consists in coupling the samples together using an inner product that sums the sample contributions. Ensemble reduction has the advantages of being able to use optimized implementations of BLAS functions and having a stopping criterion which involves only one scalar. However, the reduction potentially decreases the rate of convergence due to the gathering of the spectra of the samples. In this paper, we investigate a second approach: ensemble propagation without ensemble reduction in the case of GMRES. This second approach solves each sample simultaneously but independently to improve the convergence compared to ensemble reduction. This raises two new issues which are solved in this paper: the fact that optimized implementations of BLAS functions cannot be used anymore and that ensemble divergence, whereby individual samples within an ensemble must follow different code execution paths, can occur. We tackle those issues by implementing a high-performing ensemble GEMV and by using masks. The proposed ensemble GEMV leads to a similar cost per GMRES iteration for both approaches, i.e. with and without reduction. For illustration, we study the performances of the new linear solver in the context of a mesh tying problem. Furthermore, this example demonstrates improved ensemble propagation speed-up without reduction.

BLAS↗

DOE OSTI2024

The Influence of ENSO Diversity on Future Atlantic Tropical Cyclone Activity

El Niño–Southern Oscillation (ENSO) influences seasonal Atlantic tropical cyclone (TC) activity by impacting environmental conditions important for TC genesis. However, the influence of future climate change on the teleconnection between ENSO and Atlantic TCs is uncertain, as climate change is expected to impact both ENSO and the mean climate state. We used the Weather Research and Forecasting Model on a tropical channel domain to simulate 5-member ensembles of Atlantic TC seasons in historical and future climates under different ENSO conditions. Experiments were forced with idealized sea surface temperature configurations based on the Community Earth System Model (CESM) Large Ensemble representing: a monthly varying climatology, eastern Pacific El Niño, central Pacific El Niño, and La Niña. The historical simulations produced fewer Atlantic TCs during eastern Pacific El Niño compared to central Pacific El Niño, consistent with observations and other modeling studies. For each ENSO state, the future simulations produced a similar teleconnection with Atlantic TCs as in the historical simulations. Specifically, La Niña continues to enhance Atlantic TC activity, and El Niño continues to suppress Atlantic TCs, with greater suppression during eastern Pacific El Niño compared to central Pacific El Niño. In addition, we found a decrease in the Atlantic TC frequency in the future relative to historical regardless of ENSO state, which was associated with a future increase in northern tropical Atlantic vertical wind shear and a future decrease in the zonal tropical Pacific sea surface temperature (SST) gradient, corresponding to a more El Niño–like mean climate state. Our results indicate that ENSO will remain useful for seasonal Atlantic TC prediction in the future.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Interannual variability in global mean sea level estimated from the CESM Large and Last Millennium Ensembles

To better understand global mean sea level (GMSL) as an indicator of climate variability and change, contributions to its interannual variation are quantified in the Community Earth System Model (CESM) Large Ensemble and Last Millennium Ensemble. Consistent with expectations, the El Niño/Southern Oscillation (ENSO) is found to exert a strong influence due to variability in rainfall over land (PL) and terrestrial water storage (TWS). Other important contributors include changes in ocean heat content (OHC) and precipitable water (PW). The temporal evolution of individual contributing terms is documented. The magnitude of peak GMSL anomalies associated with ENSO generally are of the order of 0.5 mm·K -1 with significant inter-event variability, with a standard deviation (σ) that is about half as large The results underscore the exceptional rarity of the 2010/2011 La Niña-related GMSL drop and estimate the frequency of such an event to be about only once in every 75 years. In addition to ENSO, major volcanic eruptions are found to be a key driver of interannual variability. Associated GMSL variability contrasts with that of ENSO as TWS and PW anomalies initially offset the drop due to OHC reductions but short-lived relative to them. Furthermore, responses up to 25 mm are estimated for the largest eruptions of the Last Millennium.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Projected Changes to Extreme Precipitation Along North American West Coast From the CESM Large Ensemble

Precipitation events along the North American (NA) west coast are strongly modulated by atmospheric rivers, yet the mechanisms of their influences on the probability distributions of precipitation events are not well studied. Simulations from the Community Earth System Model (CESM) large ensemble under global warming are investigated using a moisture budget conditioned onto precipitation events for the recurrence intervals ranging from 0.1 to 50 years. In the midlatitudes, the increases in precipitation intensity and accumulation for all events over the NA west coast are predominantly controlled by moisture increases. In contrast, changes in the subtropical precipitation distributions in southwestern NA are associated with moisture increases and duration decreases for all events, with additional dynamical amplification for the heaviest precipitation events. These interpretations from the conditional moisture budget are more consistent with future projection of atmospheric rivers than the conventional mean and transient decomposition of the moisture budget.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Changes in Frequency of Large Precipitation Accumulations over Land in a Warming Climate from the CESM Large Ensemble: The Roles of Moisture, Circulation, and Duration

Projected changes in the frequency of major precipitation accumulations (hundreds of millimeters), integrated over rainfall events, over land in the late twenty-first century are analyzed in the Community Earth System Model (CESM) Large Ensemble, based on the RCP8.5 scenario. Accumulation sizes are sorted by the local average recurrence interval (ARI), ranging from 0.1 to 100 years, for the current and projected late-twenty-first-century climates separately. For all ARIs, the frequency of exceedance of the given accumulation size increases in the future climate almost everywhere, especially for the largest accumulations, with the 100-yr accumulation becoming about 3 times more frequent, averaged over the global land area. The moisture budget allows the impacts of individual factors—moisture, circulation, and event duration—to be isolated. In the tropics, both moisture and circulation cause large future increases, enhancing the 100-yr accumulation by 23% and 13% (average over tropical land), and are individually responsible for making the current-climate 100-yr accumulation 2.7 times and 1.8 times more frequent, but effects of shorter durations slightly offset these effects. In the midlatitudes, large accumulations become about 5% longer in duration, but are predominantly controlled by enhanced moisture, with the 100-yr accumulation (land average) becoming 2.4 times more frequent, and 2.2 times more frequent due to moisture increases alone. In some monsoon-affected regions, the 100-yr accumulation becomes more than 5 times as frequent, where circulation changes are the most impactful factor. These projections indicate that changing duration of events is a relatively minor effect on changing accumulations, their future enhancement being dominated by enhanced intensity (the combination of moisture and circulation).

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2013

Evaluating Downscaling Methods for Seasonal Climate Forecasts over East Africa

The U.S. National Multi-Model Ensemble seasonal forecasting system is providing hindcast and real-time data streams to be used in assessing and improving seasonal predictive capacity. The NASA / USAID SERVIR project, which leverages satellite and modeling-based resources for environmental decision making in developing nations, is focusing on the evaluation of NMME forecasts specifically for use in impact modeling within hub regions including East Africa, the Hindu Kush-Himalayan (HKH) region and Mesoamerica. One of the participating models in NMME is the NASA Goddard Earth Observing System (GEOS5). This work will present an intercomparison of downscaling methods using the GEOS5 seasonal forecasts of temperature and precipitation over East Africa. The current seasonal forecasting system provides monthly averaged forecast anomalies. These anomalies must be spatially downscaled and temporally disaggregated for use in application modeling (e.g. hydrology, agriculture). There are several available downscaling methodologies that can be implemented to accomplish this goal. Selected methods include both a non-homogenous hidden Markov model and an analogue based approach. A particular emphasis will be placed on quantifying the ability of different methods to capture the intermittency of precipitation within both the short and long rain seasons. Further, the ability to capture spatial covariances will be assessed. Both probabilistic and deterministic skill measures will be evaluated over the hindcast period.

Robertson, Franklin R.↗

NASA NTRS2013

Evaluating Downscaling Methods for Seasonal Climate Forecasts over East Africa

Roberts, J. Brent↗

NASA NTRS2013

Evaluating NMME Seasonal Forecast Skill for use in NASA SERVIR Hub Regions

The U.S. National Multi-Model Ensemble seasonal forecasting system is providing hindcast and real-time data streams to be used in assessing and improving seasonal predictive capacity. The coupled forecasts have numerous potential applications, both national and international in scope. The NASA / USAID SERVIR project, which leverages satellite and modeling-based resources for environmental decision making in developing nations, is focusing on the evaluation of NMME forecasts specifically for use in driving applications models in hub regions including East Africa, the Hindu Kush- Himalayan (HKH) region and Mesoamerica. A prerequisite for seasonal forecast use in application modeling (e.g. hydrology, agriculture) is bias correction and skill assessment. Efforts to address systematic biases and multi-model combination in support of NASA SERVIR impact modeling requirements will be highlighted. Specifically, quantilequantile mapping for bias correction has been implemented for all archived NMME hindcasts. Both deterministic and probabilistic skill estimates for raw, bias-corrected, and multi-model ensemble forecasts as a function of forecast lead will be presented for temperature and precipitation. Complementing this statistical assessment will be case studies of significant events, for example, the ability of the NMME forecasts suite to anticipate the 2010/2011 drought in the Horn of Africa and its relationship to evolving SST patterns.

Roberts, J. Brent↗

DOE OSTI2025

Bottom-Up Simulation, Reconstruction, and Quantification of Macromolecule Sequences from Experimental Polymerizations

Motivated by the canonical sequence–structure–function paradigm, tools to characterize chemical patterning in natural biomacromolecules, from proteins to nucleic acids, have grown exponentially in recent years. However, analogous strategies for synthetic macromolecules remain in nascent stages, complicated by sequence polydispersity and analytical limitations. To address this, we have developed a comprehensive and open-source Python package, PRISM (polymer rate insights and sequence modeling), an end-to-end workflow that provides a path from experimental kinetics measurements to quantitative and qualitative metrics for describing chemical patterning in stochastic polymers. First, a numerical integration strategy was constructed to simulate and fit experimental data from reversible addition–fragmentation chain transfer (RAFT) polymerization kinetics, enabling the facile estimation of relevant reactivity ratios. These ratios were then used in a mechanism-specific stochastic kinetic simulation strategy to simulate sequence ensembles corresponding to model systems spanning experimental copolymers, classes of statistical polymers (e.g., alternating, block, and gradient), and multiblock copolymers. Lastly, inspired by sequence homology metrics from bioinformatics, we introduce visualization strategies and quantitative metrics to facilitate comparisons of different sequence ensembles. As the sequence–structure–function paradigm becomes increasingly central in de novo design of synthetic macromolecules, this toolkit provides a first step toward accurate and representative sequence description and featurization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Climate change increases risk of extreme rainfall following wildfire in the western United States

Post-wildfire extreme rainfall events can have destructive impacts in the western United States. Using two climate model large ensembles, we assess the future risk of extreme fire weather events being followed by extreme rainfall in this region. By mid-21st century, in a high warming scenario (RCP8.5), we report large increases in the number of extreme fire weather events followed within 1 year by at least one extreme rainfall event. By 2100, the frequency of these compound events increases by 100% in California and 700% in the Pacific Northwest in the Community Earth System Model v1 Large Ensemble. We further project that more than 90% of extreme fire weather events in California, Colorado, and the Pacific Northwest will be followed by at least three spatially colocated extreme rainfall events within five years. Our results point to a future with substantially increased post-fire hydrologic risks across much of the western United States.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1990

Triplets of galaxies: Their dynamics, evolution, and the origin of chaos in them

Recently Karachentsev's group at The Smithsonian Astrophysical Observatory (SAO) (6-meter Telescope Observatory) published a list of 84 triple systems of galaxies with their distances, radial (line of sight) velocities, and angular sizes (Karachentseva et al., 1988). This gives a new ground for studies of the dark matter problem which fills the gap between the large cosmic scales (White, 1987; Dekel and Rees, 1987, and Einasto et al., 1977) and the scale of individual galaxies (Erickson et al., 1987). The data on the typical velocity dispersions and linear dimension of the triplets indicate that they contain considerable amounts of dark matter (see also earlier work of Karachentseva et al., 1979). Numerical simulations show that the statistical characteristics of the Karachentsev triplets can be imitated by model ensembles of triple systems with dark matter masses M sub d = (1-3 x 10(exp 12) M sub O, which is almost ten times greater than the typical mass of stellar galaxies estimated by the standard mass-to-luminosity ration (Kiseleva and Chernin, 1988). Here, the authors report that important information can be drawn from the data on the visible configurations of these systems. The statistics of configurations provide an independent evidence for dark matter in the triplets; moreover, it enables one to argue that dark matter seems to be distributed over the whole volume of the typical triplet forming its common corona rather than concentrated within individual coronae (or haloes) of the member galaxies.

Chernin, Arthur D.↗

NASA NTRS1984

Computer simulation of surface and film processes

All the investigations which were performed employed in one way or another a computer simulation technique based on atomistic level considerations. In general, three types of simulation methods were used for modeling systems with discrete particles that interact via well defined potential functions: molecular dynamics (a general method for solving the classical equations of motion of a model system); Monte Carlo (the use of Markov chain ensemble averaging technique to model equilibrium properties of a system); and molecular statics (provides properties of a system at T = 0 K). The effects of three-body forces on the vibrational frequencies of triatomic cluster were investigated. The multilayer relaxation phenomena for low index planes of an fcc crystal was analyzed also as a function of the three-body interactions. Various surface properties for Si and SiC system were calculated. Results obtained from static simulation calculations for slip formation were presented. The more elaborate molecular dynamics calculations on the propagation of cracks in two-dimensional systems were outlined.

Tiller, W. A.↗

NASA NTRS2015

The Impact of Assimilating Precipitation-affected Radiance on Cloud and Precipitation in Goddard WRF-EDAS Analyses

High-frequency TMI and AMSR-E radiances, which are sensitive to precipitation over land, are assimilated into the Goddard Weather Research and Forecasting Model- Ensemble Data Assimilation System (WRF-EDAS) for a few heavy rain events over the continental US. Independent observations from surface rainfall, satellite IR brightness temperatures, as well as ground-radar reflectivity profiles are used to evaluate the impact of assimilating rain-sensitive radiances on cloud and precipitation within WRF-EDAS. The evaluations go beyond comparisons of forecast skills and domain-mean statistics, and focus on studying the cloud and precipitation features in the jointed rainradiance and rain-cloud space, with particular attentions on vertical distributions of height-dependent cloud types and collective effect of cloud hydrometers. Such a methodology is very helpful to understand limitations and sources of errors in rainaffected radiance assimilations. It is found that the assimilation of rain-sensitive radiances can reduce the mismatch between model analyses and observations by reasonably enhancing/reducing convective intensity over areas where the observation indicates precipitation, and suppressing convection over areas where the model forecast indicates rain but the observation does not. It is also noted that instead of generating sufficient low-level warmrain clouds as in observations, the model analysis tends to produce many spurious upperlevel clouds containing small amount of ice water content. This discrepancy is associated with insufficient information in ice-water-sensitive radiances to address the vertical distribution of clouds with small amount of ice water content. Such a problem will likely be mitigated when multi-channel multi-frequency radiances/reflectivity are assimilated over land along with sufficiently accurate surface emissivity information to better constrain the vertical distribution of cloud hydrometers.

WRF-EDAS Analyses↗

DOE OSTI2026

Enhanced accuracy through ensembling of randomly initialized auto-regressive models for dynamical systems

Computational mechanics simulations using traditional finite element methods (FEM) require prohibitively expensive computational resources for real-time engineering applications, design optimization, and digital twin implementations. While machine learning (ML) surrogate models offer significant computational speedups, autoregressive ML models for time-dependent mechanical systems suffer from error accumulation that compromises long-term prediction reliability - a critical concern for engineering applications where accuracy over extended time horizons is essential for safety and performance assessments. Here, we propose a deep ensemble framework specifically designed to address this challenge in computational mechanics applications, where multiple ML surrogate models with random weight initializations are trained in parallel and their predictions aggregated during inference. This approach leverages statistical diversity to maximize information gain from a fixed set of training data and to mitigate error propagation, while maintaining the computational efficiency that makes ML surrogates attractive for engineering practice. We validate the framework on three representative problems spanning critical areas of computational mechanics: stress field evolution in heterogeneous microstructures under complex loading (relevant to advanced materials design and composite analysis), planetary-scale shallow water dynamics (applicable to environmental and geotechnical engineering), and Gray-Scott reaction-diffusion systems (relevant to mass transport and chemical process engineering). Across all test cases, the ensemble approach demonstrates consistent error reduction of 15-33% compared to individual models. The codes for this work are available on GitHub (https://github.com/Graham-Brady-Research-Group/AutoregressiveEnsemble_SpatioTemporal_Evolution).

autoregressive prediction↗

NASA NTRS2001

Microphysics, Radiation and Surface Processes in the Goddard Cumulus Ensemble (GCE) Model

The response of cloud systems to their environment is an important link in a chain of processes responsible for monsoons, frontal depression, El Nino Southern Oscillation (ENSO) episodes and other climate variations (e.g., 30-60 day intra-seasonal oscillations). Numerical models of cloud properties provide essential insights into the interactions of clouds with each other, with their surroundings, and with land and ocean surfaces. Significant advances are currently being made in the modeling of rainfall and rain-related cloud processes, ranging in scales from the very small up to the simulation of an extensive population of raining cumulus clouds in a tropical- or midlatitude-storm environment. The Goddard Cumulus Ensemble (GCE) model is a multi-dimensional nonhydrostatic dynamic/microphysical cloud resolving model. It has been used to simulate many different mesoscale convective systems that occurred in various geographic locations. In this paper, recent GCE model improvements (microphysics, radiation and surface processes) will be described as well as their impact on the development of precipitation events from various geographic locations. The performance of these new physical processes will be examined by comparing the model results with observations. In addition, the explicit interactive processes between cloud, radiation and surface processes will be discussed.

Tao, Wei-Kuo↗

DOE OSTI2019

Enabling immersive engagement in energy system models with deep learning

Complex ensembles of energy simulation models have become crucial components of renewable energy research in recent years. Often the increasing computational cost, high-dimensional structure, and other complexities hinder researchers from fully utilizing these data sources for knowledge building. Researchers at National Renewable Energy Laboratory have determined an immersive visualization workflow to dramatically improve user engagement and analysis capability through a combination of low-dimensional structure analysis, deep learning, and custom visualization methods. We present case studies for two energy simulation platforms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Automated Integration of Continental-Scale Observations in Near-Real Time for Simulation and Analysis of Biosphere–Atmosphere Interactions

The National Ecological Observatory Network (NEON) is a continental-scale observatory with sites across the US collecting standardized ecological observations that will operate for multiple decades. To maximize the utility of NEON data, we envision edge computing systems that gather, calibrate, aggregate, and ingest measurements in an integrated fashion. Edge systems will employ machine learning methods to cross-calibrate, gap-fill and provision data in near-real time to the NEON Data Portal and to High Performance Computing (HPC) systems, running ensembles of Earth system models (ESMs) that assimilate the data. For the first time gridded EC data products and response functions promise to offset pervasive observational biases through evaluating, benchmarking, optimizing parameters, and training new machine learning parameterizations within ESMs all at the same model-grid scale. Leveraging open-source software for EC data analysis, we are already building software infrastructure for integration of near-real time data streams into the International Land Model Benchmarking (ILAMB) package for use by the wider research community. We will present a perspective on the design and integration of end-to-end infrastructure for data acquisition, edge computing, HPC simulation, analysis, and validation, where Artificial Intelligence (AI) approaches are used throughout the distributed workflow to improve accuracy and computational performance.

Durden, David J.↗

DOE OSTI2021

Global Temperature Responses to Large Tropical Volcanic Eruptions in Paleo Data Assimilation Products and Climate Model Simulations Over the Last Millennium

Abstract Large volcanic eruptions are one of the dominant perturbations to global and regional atmospheric temperatures on timescales of years to decades. Discrepancies remain, however, in the estimated magnitude and persistence of the surface temperature cooling caused by volcanic eruptions, as characterized by paleoclimatic proxies and climate models. We investigate these discrepancies in the context of large tropical eruptions over the Last Millennium using two state‐of‐the‐art data assimilation products, the Paleo Hydrodynamics Data Assimilation product (PHYDA) and the Last Millennium Reanalysis (LMR), and simulations from the National Center for Atmospheric Research Community Earth System Model‐Last Millennium Ensemble (NCAR CESM‐LME). We find that PHYDA and LMR estimate mean global and hemispheric cooling that is similar in magnitude and persistence once effects from eruptions occurring in short succession are removed. The estimates also compare well to Northern‐Hemisphere reconstructions based solely or partially on tree‐ring density, which have been proposed as the most accurate proxy estimates of surface cooling due to volcanism. All proxy‐based estimates also agree well with the magnitude of the mean cooling simulated by the CESM‐LME. Differences remain, however, in the spatial patterns of the temperature responses in the PHYDA, LMR, and the CESM‐LME. The duration of cooling anomalies also persists for several years longer in the PHYDA and LMR relative to the CESM‐LME. Our results demonstrate progress in resolving discrepancies between proxy‐ and model‐based estimates of temperature responses to volcanism, but also indicate these estimates must be further reconciled to better characterize the risks of future volcanic eruptions.

Tejedor, E.↗