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DOE OSTI2022

Running Ensemble Workflows at Extreme Scale: Lessons Learned and Path Forward

The ever-increasing volumes of scientific data combined with sophisticated techniques for extracting information from them have led to the increasing popularity of ensemble workflows which are a collection of runs of individual workflows. A traditional approach followed by scientists to run ensembles is to rely on simple scripts to execute different runs and manage resources. This approach is not scalable and is error-prone, thereby motivating the development of workflow management systems that specialize in executing ensembles on HPC clusters. However, when the size of both the ensemble and the target system reach extreme scales, existing workflow management systems face new challenges that hamper their efficient execution. In this paper, we describe our experience scaling an ensemble workflow from the computational biology domain from the early design stages to the execution at extreme scale on Summit, a leadership class supercomputer at the Oak Ridge National Laboratory. We discuss challenges that arise when scaling ensembles to several million runs on thousands of HPC nodes. We identify challenges with composition of the ensemble itself, its execution at large scale, post-processing of the generated data, and scalability of the file system. Based on the experience acquired, we develop a generic vision of the capabilities and abstractions to add to existing workflow management systems to enable the execution of ensemble workflows at extreme scales. We believe that the understanding of these fundamental challenges will help application teams along with workflow system developers with designing the next generation of infrastructure for composing and executing extreme-scale ensemble workflows.

Mehta, Kshitij↗
DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗
NASA NTRS2002

A 12-year (1987-1998) Ensemble Simulation of the US Climate with a Variable Resolution Stretched Grid GCM

The variable-resolution stretched-grid (SG) GEOS (Goddard Earth Observing System) GCM has been used for limited ensemble integrations with a relatively coarse, 60 to 100 km, regional resolution over the U.S. The experiments have been run for the 12-year period, 1987-1998, that includes the recent ENSO cycles. Initial conditions 1-2 days apart are used for ensemble members. The goal of the experiments is analyzing the long-term SG-GCM ensemble integrations in terms of their potential in reducing the uncertainties of regional climate simulation while producing realistic mesoscales. The ensemble integration results are analyzed for both prognostic and diagnostic fields. A special attention is devoted to analyzing the variability of precipitation over the U.S. The internal variability of the SG-GCM has been assessed. The ensemble means appear to be closer to the verifying analyses than the individual ensemble members. The ensemble means capture realistic mesoscale patterns, especially those of induced by orography. Two ENSO cycles have been analyzed in terms their impact on the U.S. climate, especially on precipitation. The ability of the SG-GCM simulations to produce regional climate anomalies has been confirmed. However, the optimal size of the ensembles depending on fine regional resolution used, is still to be determined. The SG-GCM ensemble simulations are performed as a preparation or a preliminary stage for the international SGMIP (Stretched-Grid Model Intercomparison Project) that is under way with participation of the major centers and groups employing the SG-approach for regional climate modeling.

Fox-Rabinovitz, Michael S.↗
NASA NTRSDate not supplied

An Ensemble Investigation of the Causes for Regional Air-Quality Model Critical Load Exceedances Prediction Variability in European and North American Domains Using Diagnostics From Phase 4 of the Air Quality Model Evaluation International Initiative

We summarize tentative findings from multi air quality model ensembles for the years 2009 and 2010 in Europe (EU), and 2010 and 2016 in North America (NA), under AQMEII-4. The model predictions of sulphur and nitrogen deposition were used to estimate exceedances of critical loads for acidification and eutrophication, to show the extent to which the ensemble members agree in the magnitude and the trend of ecologically meaningful impacts. Model exceedance variability was analyzed using AQMEII-4 diagnostics. Evaluation against concentration and wet deposition observations, coupled with these diagnostics, identified specific process representations as the causes for variability between model predictions and for reduced model performance. All models predicted reductions in ecosystem acidification impacts in North America between the years 2010 and 2016, in accord with SO2 emissions reduction legislation which started in 2010 (SO2 SIP) However, all models in EU and NA domains had net negative biases for wet deposition of sulphur and nitrogen relative to observations. The wet S deposition average mean bias for the NA ensemble was -0.17 eq ha-1 d-1, and for the EU ensemble -1.15 eq ha-1 d-1. The NA daily wet deposition average mean bias for NH4+ was -0.37 eq ha-1d-1; EU -1.19 eq ha-1 d-1. The daily NA wet NO3- deposition average mean bias was -0.24 eq ha-1d-1; EU -0.69 eq ha-1 d-1. The members of the ensemble diverged (factor of 10) in their North American predictions for Ndep and consequently their eutrophication exceedances. The models with the highest eutrophication predictions also predicted the highest levels of gas-phase ammonia dry deposition (standard deviation of ammonia dry deposition flux across ensemble members was larger than the ensemble average). These models also had negative biases of predicted ammonia concentrations; average mean biases of -0.63 (satellite NH3) and -0.85 ppbv (surface NH3) compared to ensemble averages of -0.30 and -0.34 ppbv. Diagnostics showed that these differences resulted from the manner in which bidirectional ammonia fluxes were parameterized within these models. The second largest source of NA eutrophication prediction variability were models with positive biases in particulate ammonium and nitrate concentrations, and higher particle nitrogen deposition levels ( particle ammonium concentration bias +0.35 ug m-3; ensemble bias +0.15 ug m-3). We believe two factors may have led to these latter overestimates: higher levels of fine mode particle nitrate formation compared to other models (due to the use of an inorganic heterogeneous chemistry algorithm which did not take base cation chemistry into account), and updates to particle dry deposition velocities carried out in the absence of concurrent updates to wet scavenging algorithms. The relative importance of dry gas, dry particulate, and wet deposition towards total sulphur and nitrogen deposition totals differed between EU and North American domains, though all models had negative biases in wet deposition as noted above. Parallel and subsequent work suggests that multiphase hydrometeor scavenging may improve model wet deposition performance. An increased research focus is recommended for four model processes: multiphase hydrometeor scavenging, ammonia bidirectional fluxes, base cation chemistry and emissions, and particle dry deposition.

regional air-quality model↗
NASA NTRS2024

Multi-Agency Ensemble Forecast of Wildfire Air Quality in the United States: Toward Community Consensus of Early Warning

Wildfires pose increasing risks to human health and properties in North America. Due to large uncertainties in fire emission, transport, and chemical transformation, it remains challenging to accurately predict air quality during wildfire events, hindering our collective capability to issue effective early warnings to protect public health and welfare. Here we present a new real-time Hazardous Air Quality Ensemble System (HAQES) by leveraging various wildfire smoke forecasts from three U.S. federal agencies (NOAA, NASA, and Navy). Compared to individual models, the HAQES ensemble forecast significantly enhances forecast accuracy. To further enhance forecasting performance, a weighted ensemble forecast approach was introduced and tested. Compared to the unweighted ensemble mean, the multilinear regression weighted ensemble reduced fractional bias by 34% in the major fire regions, false alarm rate by 72%, and increased hit rate by 17%. Finally, we improved the weighted ensemble using quantile regression and weighted regression methods to enhance the forecast of extreme air quality events. The advanced weighted ensemble increased the PM2.5 exceedance hit rate by 55% compared to the ensemble mean. Our findings provide insights into the development of advanced ensemble forecast methods for wildfire air quality, offering a practical way to enhance decision-making support to protect public health.

Yunyao Li↗
NASA NTRS2024

Critical Load Exceedances for North America and Europe using an Ensemble of Models and an Investigation of Causes for Environmental Impact Estimate Variability: An AQMEII4 Study

Exceedances of critical loads for deposition of sulphur (S) and nitrogen (N) to different ecosystems were estimated using European and North American ensembles of air quality models, under Phase 4 of the Air Quality Model Evaluation International Initiative (AQMEII4), to identify where risk of ecosystem harm is expected to occur based on model deposition estimates. The ensembles were driven by common emissions and lateral boundary condition inputs. Model output was regridded to common North American and Europe 0.125° resolution domains, which were then used to calculate critical load exceedances. New, targeted deposition diagnostics implemented in AQMEII4 allowed an unprecedented level of post-simulation analysis to be carried out and facilitated the identification of specific causes of model-to-model variability in critical load exceedance estimates. New datasets for North American critical loads for acidity for forest soil water and aquatic ecosystems were combined with the ensemble deposition predictions to show a substantial decrease in the area and number of locations in exceedance between 2010 and 2016 (forest soils: 13.2 % to 6.1 %; aquatic ecosystems: 21.2 % to 11.4 %). All models agreed in the direction of the ensemble exceedance change between 2010 and 2016. The North American ensemble also predicted a decrease in both severity and total area in exceedance between the years 2010 and 2016 for eutrophication-impacted ecosystems in the USA (sensitive epiphytic lichen: 81.5 % to 75.8 %). The exceedances for herbaceous community richness also decreased between 2010 and 2016, from 13.9 % to 3.9 %. The uncertainty associated with the North American eutrophication results is high; there were sharp differences between the models in both predictions of total N deposition and the change in N deposition, and hence in the predicted eutrophication exceedances between the two years. The European ensemble was used to predict relatively static exceedances of critical loads with respect to acidification (4.48 % to 4.32 % from 2009 to 2010) while eutrophication exceedance increased slightly (60.2 % to 62.2 %). While most models showed the same changes in critical load exceedances as the ensemble between the two years, the spatial extent and magnitude of exceedances varied significantly between the models. The reasons for this variation were examined in detail by first ranking the relative contribution of different sources of sulphur and nitrogen deposition in terms of deposited mass and model-to-model variability in that deposited mass, followed by their analysis using AQMEII4 diagnostics, along with evaluation of the most recent literature. All models in both the North American and European ensembles had net annual negative biases with respect to observed wet deposition of sulphate, nitrate and ammonium. Diagnostics and recent literature suggest that this bias may stem from insufficient cloud scavenging of aerosols and gases, and may be improved through the incorporation of multiphase hydrometeor scavenging within the modelling frameworks. The inability of North American models to predict the timing of the seasonal peak in wet ammonium ion deposition (observed maximum was in April, while all models predicted a June maximum) may also relate to the need for multiphase hydrometeor scavenging (absence of snow scavenging in all models employed here). High variability in the relative importance of particulate sulphate, nitrate and ammonium deposition fluxes between models was linked to the use of updated particle dry deposition parameterizations in some models. However, recent literature and further development of some of the models within the ensemble suggests these particulate biases may also be ameliorated via the incorporation of multiphase hydrometeor scavenging. Annual sulphur and nitrogen deposition prediction variability was linked to SO 2 and HNO 3 dry deposition parameterizations, and diagnostic analysis showed that the cuticle and soil deposition pathways dominate the deposition mass flux of these species. Further work improving parameterizations for these deposition pathways should reduce variability in model acidifying gas deposition estimates. The absence of base cation chemistry in some models was shown to be a major factor in positive biases in fine mode particulate ammonium and particle nitrate concentrations. Models employing ammonia bidirectional fluxes had both the largest and the smallest magnitude biases, depending on the model and bidirectional flux algorithm employed. A careful analysis of bidirectional flux models suggests that those with poor NH 3 performance may underestimate the extent of NH 3 emissions fluxes from forested areas. Based on these results, an increased process-research focus is therefore recommended for the following model processes and on observations which may assist in model evaluation and improvement: multiphase hydrometeor scavenging combined with updated particle dry deposition, cuticle and soil deposition pathway algorithms for acidifying gases, base cation chemistry and emissions, and NH 3 bidirectional fluxes. Comparisons with satellite observations suggest that oceanic NH 3 emissions sources should be included in regional chemical transport models. The choice of land use database employed within any given model was shown to significantly influence deposition totals in several instances, and employing a common land use database across chemical transport models and critical load calculations is recommended for future work.

critical loads↗
DOE OSTI2022

A Spatiotemporal-Aware Weighting Scheme for Improving Climate Model Ensemble Predictions

Multimodel ensembling has been widely used to improve climate model predictions, and the improvement strongly depends on the ensembling scheme. In this work, we propose a Bayesian neural network (BNN) ensembling method, which combines climate models within a Bayesian model averaging framework, to improve the predictive capability of model ensembles. Our proposed BNN approach calculates spatiotemporally varying model weights and biases by leveraging individual models' simulation skill, calibrates the ensemble prediction against observations by considering observation data uncertainty, and quantifies epistemic uncertainty when extrapolating to new conditions. More importantly, the BNN method provides interpretability about which climate model contributes more to the ensemble prediction at which locations and times. Thus, beyond its predictive capability, the method also brings insights and understanding of the models to guide further model and data development. In this study, we design experiments using an ensemble of CMIP6 climate model simulations to illustrate the BNN ensembling method's capability with respect to prediction accuracy, interpretability, and uncertainty quantification (UQ). We demonstrate that BNN can correctly assign larger weights to the regions and seasons where the individual model fits the observation better. Moreover, its offered interpretability is consistent with our understanding of localized climate model performance. Additionally, BNN shows an increasing uncertainty when the prediction is farther away from the period with constrained data, which appropriately reflects our trustworthiness of the models in the changing climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Performance assessment of ensembles of in situ workflows under resource constraints

Summary Scientific breakthroughs in biomolecular methods and improvements in hardware technology have shifted from a long‐running simulation to a large set of shorter simulations running simultaneously, called an ensemble. In an ensemble, simulations are usually coupled with analyses of data produced by the simulations. In situ methods can be used to analyze large volumes of data generated by scientific simulations at runtime (i.e., simulations and analyses are performed concurrently). In this work, we study the execution of ensemble‐based simulations paired with in situ analyses using in‐memory staging methods. Using an ensemble of molecular dynamics in situ workflows with multiple simulations and analyses, we first show that collecting traditional metrics such as makespan, instructions per cycle, memory usage, or cache miss ratio is not sufficient to characterize complex behaviors of ensembles. We propose a method to evaluate the performance of ensembles of workflows that captures multiple resource usage aspects: resource efficiency, resource allocation, and resource provisioning. Experimental results demonstrate that the proposed method can effectively distinguish the performance of different component placements in an ensemble with up to 32 ensemble members. By evaluating different co‐location scenarios, our proposed performance indicators demonstrate benefits of co‐locating simulation and coupled analyses within a compute node.

Do, Tu Mai Anh↗
DOE OSTI2011

Crossover ensembles of random matrices and skew-orthogonal polynomials

Highlights: > We study crossover ensembles of Jacobi family of random matrices. > We consider correlations for orthogonal-unitary and symplectic-unitary crossovers. > We use the method of skew-orthogonal polynomials and quaternion determinants. > We prove universality of spectral correlations in crossover ensembles. > We discuss applications to quantum conductance and communication theory problems. - Abstract: In a recent paper (S. Kumar, A. Pandey, Phys. Rev. E, 79, 2009, p. 026211) we considered Jacobi family (including Laguerre and Gaussian cases) of random matrix ensembles and reported exact solutions of crossover problems involving time-reversal symmetry breaking. In the present paper we give details of the work. We start with Dyson's Brownian motion description of random matrix ensembles and obtain universal hierarchic relations among the unfolded correlation functions. For arbitrary dimensions we derive the joint probability density (jpd) of eigenvalues for all transitions leading to unitary ensembles as equilibrium ensembles. We focus on the orthogonal-unitary and symplectic-unitary crossovers and give generic expressions for jpd of eigenvalues, two-point kernels and n-level correlation functions. This involves generalization of the theory of skew-orthogonal polynomials to crossover ensembles. We also consider crossovers in the circular ensembles to show the generality of our method. In the large dimensionality limit, correlations in spectra with arbitrary initial density are shown to be universal when expressed in terms of a rescaled symmetry breaking parameter. Applications of our crossover results to communication theory and quantum conductance problems are also briefly discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Gaussian ensemble for quantum integrable dynamics

We propose a Gaussian ensemble as a description of the long-time dynamics of isolated quantum integrable systems. Our approach extends the Generalized Gibbs Ensemble (GGE) by incorporating fluctuations of integrals of motion. It is asymptotically exact in the classical limit irrespective of the system size and, under appropriate conditions, in the thermodynamic limit irrespective of the value of Planck’s constant. Moreover, it captures quantum corrections near the classical limit, finite size corrections near the thermodynamic limit, and is valid in the presence of non-local interactions. The Gaussian ensemble bridges the gap between classical integrable systems, where a generalized microcanonical ensemble is exact even for few degrees of freedom, and GGE, which requires thermodynamic limit. We illustrate our results with examples of increasing complexity. - Highlights: • We propose a microcanonical ensemble for the dynamics of quantum integrable systems. • The proposed ensemble is a multivariable Gaussian in the integrals of motion. • This Gaussian ensemble is exact in the classical limit at any system size. • It reproduces leading quantum corrections and finite size corrections to GGE. • The Gaussian ensemble also describes fluctuations of observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Atomic Ordering-Induced Ensemble Variation in Alloys Governs Electrocatalyst On/Off States

The catalytic behavior of a material is influenced by ensembles—the geometric configuration of atoms. Traditional approaches, mainly utilizing solid-solution alloys in electrocatalysis, have often overlooked the challenges posed by concurrent changes in the electronic structure (i.e. d-band center) when the composition is altered. Here, this study introduces a methodology that distinctly separates the geometric effects (i.e. ensembles) from the electronic structure. We compare the reactivity of compositionally identical, but structurally different Pd 3 Bi ordered intermetallic and solid-solution alloys. Remarkably, we find that Pd 3 Bi intermetallics display nearly no reactivity for the methanol oxidation (MOR), while their solid-solution counterparts have significant reactivity. This highlights a unique case where materials with identical chemical compositions demonstrate drastically different catalytic behavior underscoring the critical importance of ensembles in electrocatalysis. Specifically, Pd 3 Bi intermetallics form smaller ensembles (average coordination number: 4.5 ± 1.6) with almost no measurable MOR activity at room temperature, in contrast to the solid-solution Pd 3 Bi that exhibit larger ensembles (average coordination number: 6.8 ± 0.9) and considerable MOR reactivity (0.5 mA cm −2 Pd ). An ordered Pd 3 Bi alloy, with an intermediate ensemble size (average coordination number: 5.3 ± 1.2), displays moderate MOR activity (0.1 mA cm −2 Pd ), further confirming the direct correlation between ensemble size and catalytic activity. Notably, all Pd 3 Bi alloys maintain similar electronic structures, because the chemical composition of the alloys is fixed, indicating that the differences in reactivity are predominantly from changes to the ensemble size. Our findings offer an approach for precisely controlling catalytic activity through manipulating the geometric configuration of the atoms within an alloy, paving the way for more efficient catalyst design.

alloys↗
DOE OSTI2020

A Multiyear Gridded Data Ensemble of Surface Biogenic Carbon Fluxes for North America: Evaluation and Analysis of Results

Accurate and fine-scale estimates of biogenic carbon fluxes are critical for measuring and monitoring the biosphere's responses and feedback to the climate system. Currently available data products from flux towers and model-intercomparison projects struggle to adequately represent spatiotemporal dynamics of surface biogenic carbon fluxes, and to quantify their uncertainties, which also are crucial to atmospheric inversion systems. To address these gaps, we introduce a new perturbed-parameter model ensemble with the CASA model to estimate surface biogenic carbon fluxes at monthly and 3-hourly scales for North America at ~500-m and 5-km resolutions. We first use the Extended Fourier Amplitude Sensitivity Testing to choose the three most sensitive parameters to be perturbed, maximum light use efficiency (E max ), optimal temperature of photosynthesis (T opt ), and temperature response of respiration (Q 10 ). The initial range for each parameter is broadly sampled for the L1 ensemble, but then we pruned E max with site-level primary productivity to derive an L2 ensemble with narrower uncertainty ranges. Ensembles are strongly correlated with site-level results at both monthly and 3-hourly scales, and the spread across L1/L2 ensemble members encompasses the range of AmeriFlux observations. Monthly variability in the L2 ensemble mean is 85% of the observed variability. The L2 ensemble outperforms diverse data products with the highest Taylor skill scores at diurnal to annual scales. Finally, the ensemble's seasonality agrees well with other models for most biome types and in high and middle latitudes, but inconsistencies are found in subtropical and tropical ecoregions and for annual totals over North America.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Robust evaluation of ENSO in climate models: How many ensemble members are needed?

Large ensembles of model simulations require considerable resources, and thus defining an appropriate ensemble size for a particular application is an important experimental design criterion. We estimate the ensemble size (N) needed to assess a model's ability to capture observed El Niño-Southern Oscillation (ENSO) behavior by utilizing the recently developed International CLIVAR ENSO Metrics Package (Planton et al., 2021). Using the larger ensembles available from CMIP6 and the US CLIVAR Large Ensemble Working Group, we find that larger ensembles are needed to robustly capture baseline ENSO characteristics (N > 50) and physical processes (N > 50) than the background climatology (N ≥ 12) and remote ENSO teleconnections (N ≥ 6). While these results vary somewhat across metrics and models, our study quantifies how larger ensembles are required to robustly evaluate simulated ENSO behavior, thereby providing some guidance for the design of model ensembles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Discovering the Multisectoral Impacts of Global Energy Sector Outcomes Through Multiple Ensemble Aggregation Measures

Understanding complex human-Earth system interactions often involves analyzing large scenario ensembles that encompass a wide range of plausible futures. These ensembles often require aggregation to summarize information based on specific criteria or conditions. However, previous research using global change scenario ensembles has largely overlooked how the choice of aggregation method influences the interpretation of results. To address this gap, we leverage a large ensemble data set designed to capture broad energy system dynamics generated using the Global Change Analysis Model. We first explore how energy-related uncertainties are propagated to both global and regional water-energy-food sectors. We then conduct a rank correlation analysis across seven ensemble aggregation measures and demonstrate the need to consider multiple measures in global change scenarios. Our results suggest that global water and food sector outcomes in the 21st century vary widely depending on different scenario assumptions. The global energy productivity is projected to improve by the end of the century across all scenarios. Moreover, regions facing water scarcity challenges in 2100 do not always overlap with those facing extreme energy and food sector outcomes. Although rank correlations across seven aggregation measures are relatively stable across sectors, we identify cases where relying on a single measure leads to losing critical information in the full ensemble. Reliance on a single aggregation measure can distort the interpretation of global change scenario outcomes. Instead, adopting multiple ensemble aggregation measures provides a more holistic understanding of global change scenario ensembles.

Kim, Gijoo↗
DOE OSTI2012

Inhomogeneous dephasing masks coherence lifetimes in ensemble measurements

An open question at the forefront of modern physical sciences is what role, if any, quantum effects may play in biological sensing and energy transport mechanisms. One area of such research concerns the possibility of coherent energy transport in photosynthetic systems. Spectroscopic evidence of long-lived quantum coherence in photosynthetic light-harvesting pigment protein complexes (PPCs), along with theoretical modeling of PPCs, has indicated that coherent energy transport might boost efficiency of energy transport in photosynthesis. Accurate assessment of coherence lifetimes is crucial for modeling the extent to which quantum effects participate in this energy transfer, because such quantum effects can only contribute to mechanisms proceeding on timescales over which the coherences persist. While spectroscopy is a useful way to measure coherence lifetimes, inhomogeneity in the transition energies across the measured ensemble may lead to underestimation of coherence lifetimes from spectroscopic experiments. Theoretical models of antenna complexes generally model a single system, and direct comparison of single system models to ensemble averaged experimental data may lead to systematic underestimation of coherence lifetimes, distorting much of the current discussion. In this study, we use simulations of the Fenna-Matthews-Olson complex to model single complexes as well as averaged ensembles to demonstrate and roughly quantify the effect of averaging over an inhomogeneous ensemble on measured coherence lifetimes. We choose to model the Fenna-Matthews-Olson complex because that system has been a focus for much of the recent discussion of quantum effects in biology, and use an early version of the well known environment-assisted quantum transport model to facilitate straightforward comparison between the current model and past work. Although ensemble inhomogeneity is known to lead to shorter lifetimes of observed oscillations (simply inhomogeneous spectral broadening in the time domain), this important fact has been left out of recent discussions of spectroscopic measurements of energy transport in photosynthesis. In general, these discussions have compared single-system theoretical models to whole-ensemble laboratory measurements without addressing the effect of inhomogeneous dephasing. Our work addresses this distinction between single system and ensemble averaged observations, and shows that the ensemble averaging inherent in many experiments leads to an underestimation of coherence lifetimes in individual systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Influence of Local Water Vapor Analysis Uncertainty on Ensemble Forecasts of Tropical Cyclogenesis Using Hurricane Irma (2017) as a Testbed

Abstract Tropical cyclone formation is known to require abundant water vapor in the lower to middle troposphere within the incipient disturbance. In this study, we assess the impacts of local water vapor analysis uncertainty on the predictability of the formation of Hurricane Irma (2017). To this end, we reduce the magnitude of the incipient disturbance’s water vapor perturbations obtained from an ensemble-based data assimilation system that constrained moisture by assimilating all-sky infrared and microwave radiances. Five-day ensemble forecasts are initialized two days before genesis using each set of modified analysis perturbations. Growth of convective differences and intensity uncertainty are evaluated for each ensemble forecast. We observe that when initializing an ensemble forecast with only moisture uncertainty within the incipient disturbance, the resulting intensity uncertainty at every lead time exceeds half that of an ensemble containing initial perturbations to all variables throughout the domain. Although ensembles with different initial moisture uncertainty amplitudes reveal a similar pathway to genesis, uncertainty in genesis timing varies substantially across ensembles since moister members exhibit earlier spinup of the low-level vortex. These differences in genesis timing are traced back to the first 6–12 h of integration, when differences in the position and intensity of mesoscale convective systems across ensemble members develop more quickly with greater initial moisture uncertainty. In addition, the rapid growth of intensity uncertainty may be greatly modulated by the diurnal cycle. Ultimately, this study underscores the importance of targeting the incipient disturbance with high spatiotemporal water vapor observations for ingestion into data assimilation systems. Significance Statement Hurricanes form from clusters of thunderstorms that organize into a coherent system. One of the key ingredients for the formation process is an abundance of moisture. In this study, we test the sensitivity of hurricane formation to the initial moisture content in the vicinity of the cluster of thunderstorms that would become Hurricane Irma (2017). To do so, we initialize sets of forecasts each having a different variability of initial moisture content within the embryonic disturbance. Our results show that the predictability of hurricane formation is highly dependent on the uncertainty of the moisture content within the initial disturbance. Consequently, more high-quality observations of the moisture within the precursor disturbances to hurricanes are expected to improve forecasts of their formation.

Hartman, Christopher M.↗
NASA NTRS2008

Application of an Ensemble Smoother to Precipitation Assimilation

Assimilation of precipitation in a global modeling system poses a special challenge in that the observation operators for precipitation processes are highly nonlinear. In the variational approach, substantial development work and model simplifications are required to include precipitation-related physical processes in the tangent linear model and its adjoint. An ensemble based data assimilation algorithm "Maximum Likelihood Ensemble Smoother (MLES)" has been developed to explore the ensemble representation of the precipitation observation operator with nonlinear convection and large-scale moist physics. An ensemble assimilation system based on the NASA GEOS-5 GCM has been constructed to assimilate satellite precipitation data within the MLES framework. The configuration of the smoother takes the time dimension into account for the relationship between state variables and observable rainfall. The full nonlinear forward model ensembles are used to represent components involving the observation operator and its transpose. Several assimilation experiments using satellite precipitation observations have been carried out to investigate the effectiveness of the ensemble representation of the nonlinear observation operator and the data impact of assimilating rain retrievals from the TMI and SSM/I sensors. Preliminary results show that this ensemble assimilation approach is capable of extracting information from nonlinear observations to improve the analysis and forecast if ensemble size is adequate, and a suitable localization scheme is applied. In addition to a dynamically consistent precipitation analysis, the assimilation system produces a statistical estimate of the analysis uncertainty.

Zhang, Sara↗
NASA NTRS2013

A Single-column Model Ensemble Approach Applied to the TWP-ICE Experiment

Single-column models (SCM) are useful test beds for investigating the parameterization schemes of numerical weather prediction and climate models. The usefulness of SCM simulations are limited, however, by the accuracy of the best estimate large-scale observations prescribed. Errors estimating the observations will result in uncertainty in modeled simulations. One method to address the modeled uncertainty is to simulate an ensemble where the ensemble members span observational uncertainty. This study first derives an ensemble of large-scale data for the Tropical Warm Pool International Cloud Experiment (TWP-ICE) based on an estimate of a possible source of error in the best estimate product. These data are then used to carry out simulations with 11 SCM and two cloud-resolving models (CRM). Best estimate simulations are also performed. All models show that moisture-related variables are close to observations and there are limited differences between the best estimate and ensemble mean values. The models, however, show different sensitivities to changes in the forcing particularly when weakly forced. The ensemble simulations highlight important differences in the surface evaporation term of the moisture budget between the SCM and CRM. Differences are also apparent between the models in the ensemble mean vertical structure of cloud variables, while for each model, cloud properties are relatively insensitive to forcing. The ensemble is further used to investigate cloud variables and precipitation and identifies differences between CRM and SCM particularly for relationships involving ice. This study highlights the additional analysis that can be performed using ensemble simulations and hence enables a more complete model investigation compared to using the more traditional single best estimate simulation only.

numerical weather forecasting↗