Results for “large system simulation” — Page 7

DOE OSTI2020

Liquid to crystal Si growth simulation using machine learning force field

Machine learning force field (ML-FF) has emerged as a potential promising approach to simulate various material phenomena for large systems with ab initio accuracy. However, most ML-FFs have been used to study the phenomena relatively close to the equilibrium ground states. In this work, we have studied a far from equilibrium system of liquid to crystal Si growth using ML-FF. Here, we found that our ML-FF based on ab initio decomposed atomic energy can reproduce all the aspects of ab initio simulated growth, from local energy fluctuations to transition temperatures, to diffusion constant, and growth rates. We have also compared the growth simulation with the Stillinger-Weber classical force field and found significant differences. A procedure is also provided to correct a systematic fitting bias in the ML-FF training process, which exists in all training models, otherwise critical results like transition temperature will be wrong.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Improved Axisymmetric and High Temperature Material Structural Modeling in MOOSE and NEML

This report describes improvements made to the solid mechanics formulation in the MOOSE open source finite element simulation environment and the open source Nuclear Engineering Material model Library (NEML) for mechanical constitutive models. The focus of these improvements is to improve the usability and performance of simulations involving one or both pieces of software. Specifically, this work completes a new system for solid mechanics simulations in the MOOSE ecosystem providing exact linearizations and optimal (quadratic) convergence, for a variety of coordinate systems and material types, including large deformation simulations. This work then provides users a framework to build highly efficient mechanical simulations of structures or materials or to couple in additional MOOSE physics modules to build complex, scalable multiphysics simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Synthetic residential load models for smart city energy management simulations

The ability to control tens of thousands of residential electricity customers in a coordinated manner has the potential to enact system-wide electric load changes, such as reduce congestion and peak demand, among other benefits. To quantify the potential benefits of demand-side management and other power system simulation studies (e.g. home energy management, large-scale residential demand response), synthetic load datasets that accurately characterize the system load are required. This study designs a combined top-down and bottom-up approach for modelling individual residential customers and their individual electric assets, each possessing their own characteristics, using time-varying queueing models. The aggregation of all customer loads created by the queueing models represents a known city-sized load curve to be used in simulation studies. The three presented residential queueing load models use only publicly available data. An open-source Python tool to allow researchers to generate residential load data for their studies is also provided. The simulation results presented consider the ComEd region (utility company from Chicago, IL) and demonstrate the characteristics of the three proposed residential queueing load models, the impact of the choice of model parameters, and scalability performance of the Python tool.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Enabling accurate chemical modeling of shocked energetic materials using a machine learning interatomic potential

Understanding the complex chemistry of organic materials under dynamic compression is important for many applications, but it is challenging due to the large number of reactions occurring at various time scales. Here, in this study, we develop a machine learning potential based on Chebyshev polynomials to study the insensitive energetic material 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) under detonation. We discuss a strategy for constructing diverse training data needed to capture the complex chemistry of TATB. Our potential demonstrates strong transferability across a wide range of thermodynamic conditions and other explosives, enabling accurate and reliable chemical modeling of organic materials under extreme conditions. The efficiency of our approach allows for simulations over several nanoseconds and for large system sizes, providing detailed insights into the chemistry of shocked TATB. The model accurately reproduces experimental Hugoniot equation of state data, and our simulations reveal the rapid formation of nitrogen-rich carbon clusters following shock. The methods and datasets developed here offer a robust framework for accurate chemical modeling of other shocked organic energetic materials.

Chemistry↗

DOE OSTI2023

The 1996 Mid-Atlantic Winter Flood: Exploring Climate Risk through a Storyline Approach

Abstract This article explores the application of thermodynamic perturbations to a historical midlatitude, wintertime, rain-on-snow flood event to evaluate how similar events may evolve under different climate forcings. In particular, we generate a hindcast of the 1996 Mid-Atlantic flood using an ensemble of 14-km variable-resolution simulations completed with the U.S. Department of Energy’s global Energy Exascale Earth System Model (E3SM). We show that the event is skillfully reproduced over the Susquehanna River Basin (SRB) by E3SM when benchmarked against in situ observational data and high-resolution reanalyses. In addition, we perform five counterfactual experiments to simulate the flood under preindustrial conditions and four different levels of warming as projected by the Community Earth System Model Large Ensemble. We find a nonlinear response in simulated surface runoff and streamflow as a function of atmospheric warming. This is attributed to changing contributions of liquid water input from a shallower initial snowpack (decreased snowmelt), increased surface temperatures and rainfall rates, and increased soil water storage. Flooding associated with this event peaks from around +1 to +2 K of global average surface warming and decreases with additional warming beyond this. There are noticeable timing shifts in peak runoff and streamflow associated with changes in the flashiness of the event. This work highlights the utility of using storyline approaches for communicating climate risk and demonstrates the potential nonlinearities associated with hydrologic extremes in areas that experience ephemeral snowpack, such as the SRB.

Meteorology & Atmospheric Sciences↗

DOE OSTI2024

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Architecture for Co-Simulation of Transportation and Distribution Systems with Electric Vehicle Charging at Scale in the San Francisco Bay Area

This work describes the Grid-Enhanced, Mobility-Integrated Network Infrastructures for Extreme Fast Charging (GEMINI) architecture for the co-simulation of distribution and transportation systems to evaluate EV charging impacts on electric distribution systems of a large metropolitan area and the surrounding rural regions with high fidelity. The current co-simulation is applied to Oakland and Alameda, California, and in future work will be extended to the full San Francisco Bay Area. It uses the HELICS co-simulation framework to enable parallel instances of vetted grid and transportation software programs to interact at every model timestep, allowing high-fidelity simulations at a large scale. This enables not only the impacts of electrified transportation systems across a larger interconnected collection of distribution feeders to be evaluated, but also the feedbacks between the two systems, such as through control systems, to be captured and compared. The findings are that with moderate passenger EV adoption rates, inverter controls combined with some distribution system hardware upgrades can maintain grid voltages within ANSI C.84 range A limits of 0.95 to 1.05 p.u. without smart charging. However, EV charging control may be required for higher levels of charging or to reduce grid upgrades, and this will be explored in future work.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Department of Energy’s Atmospheric System Research (ASR) Program’s Workshop on the Future of Atmospheric Large Eddy Simulation (LES): Workshop Report

Large-eddy simulation (LES) is used as a tool to understand physical processes such as turbulence, aerosols, clouds, precipitation, radiation, the interactions among all these, and their interactions with the underlying surface. Over the next 10 years, LES will drive fundamental progress in open scientific questions in these areas as LES is increasingly used to gain understanding of complex interacting physical processes involving atmospheric turbulence. This growth will be driven both by scientific demand and the expansion of computational resources needed to conduct LES, and the form that the growth takes will largely be determined by how computational resources are leveraged for scientific gain. In particular, we suggest that computational resources are likely to be leveraged in two separate but not necessarily distinct ways. On one hand, growth in computational resources will allow LES to be made more routine, that is, performed more frequently, while on the other hand, the computational expense (measured in total floating point operations) afforded to individual LES will expand dramatically, allowing simulations to increase in both domain size and resolution as well as physical detail. Current U.S. Department of Energy (DOE) projects such as LES ARM Symbiotic Simulation and Observation Activity (LASSO) are leading the way in conducting routine LES, building large, public databases that are accessible for data science, sensitivity studies, and training for machine learning. LES will also become more routine as it becomes more accessible for individual researchers to address their scientific questions of interest. Scientific questions addressed by LES over the next 10 years are likely to include cloud organization and aggregation; aerosol cloud interactions and atmospheric chemistry (including geo-engineering); urban-scale LES; atmospheric extreme events, ranging from small-scale severe weather to wildfires; and ocean-wave-atmosphere interactions. Further LES-related research will likely grow significantly in areas related to societal impact studies of air quality and extreme weather events, applications to renewable energy forecasting and resource assessment, and aid in decision-making processes. The growth in the use of LES in atmospheric science research will drive the need for better physical process representations (e.g., cloud aerosol microphysics, radiation, and atmospheric chemistry) at the scales resolved by LES. To date, many of the process representations used by LES have been taken directly from coarser-resolution models. Promising methods for LES process representations include superdroplet and quadrature methods for microphysics, 3D approaches for radiation, and better representation of chemistry and aerosol processes. At LES resolution, land-atmosphere interactions for complex terrains, land cover/types, biogeochemistry, and plant canopy models are needed as an improvement beyond traditional and widely used Monin-Obuhkov similarity theory.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Department of Energy’s Atmospheric System Research (ASR) Program’s Workshop on the Future of Atmospheric Large Eddy Simulation (LES) (Workshop Report)

Large-eddy simulation (LES) is used as a tool to understand physical processes such as turbulence, aerosols, clouds, precipitation, radiation, the interactions among all these, and their interactions with the underlying surface. Over the next 10 years, LES will drive fundamental progress in open scientific questions in these areas as LES is increasingly used to gain understanding of complex interacting physical processes involving atmospheric turbulence. This growth will be driven both by scientific demand and the expansion of computational resources needed to conduct LES, and the form that the growth takes will largely be determined by how computational resources are leveraged for scientific gain. In particular, we suggest that computational resources are likely to be leveraged in two separate but not necessarily distinct ways. On one hand, growth in computational resources will allow LES to be made more routine, that is, performed more frequently, while on the other hand, the computational expense (measured in total floating point operations) afforded to individual LES will expand dramatically, allowing simulations to increase in both domain size and resolution as well as physical detail.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Department of Energy’s Atmospheric System Research (ASR) Program’s Workshop on the Future of Atmospheric Large Eddy Simulation (LES) (Workshop Report)

Large-eddy simulation (LES) is used as a tool to understand physical processes such as turbulence, aerosols, clouds, precipitation, radiation, the interactions among all these, and their interactions with the underlying surface. Over the next 10 years, LES will drive fundamental progress in open scientific questions in these areas as LES is increasingly used to gain understanding of complex interacting physical processes involving atmospheric turbulence. This growth will be driven both by scientific demand and the expansion of computational resources needed to conduct LES, and the form that the growth takes will largely be determined by how computational resources are leveraged for scientific gain. In particular, we suggest that computational resources are likely to be leveraged in two separate but not necessarily distinct ways. On one hand, growth in computational resources will allow LES to be made more routine, that is, performed more frequently, while on the other hand, the computational expense (measured in total floating point operations) afforded to individual LES will expand dramatically, allowing simulations to increase in both domain size and resolution as well as physical detail. Current U.S. Department of Energy (DOE) projects such as LES ARM Symbiotic Simulation and Observation Activity (LASSO) are leading the way in conducting routine LES, building large, public databases that are accessible for data science, sensitivity studies, and training for machine learning. LES will also become more routine as it becomes more accessible for individual researchers to address their scientific questions of interest. Scientific questions addressed by LES over the next 10 years are likely to include cloud organization and aggregation; aerosol cloud interactions and atmospheric chemistry (including geo-engineering); urban-scale LES; atmospheric extreme events, ranging from small-scale severe weather to wildfires; and ocean-wave-atmosphere interactions. Further LES-related research will likely grow significantly in areas related to societal impact studies of air quality and extreme weather events, applications to renewable energy forecasting and resource assessment, and aid in decision-making processes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Plankton energy flows using a global size-structured and trait-based model

Plankton community models are critical tools for understanding the processes that shape marine plankton communities, how plankton communities impact biogeochemical cycles, and the feedbacks between community structure and function. Here, using the flexible Marine Biogeochemistry Library (MARBL), we present the Size-based Plankton ECological TRAits (MARBL-SPECTRA) model, which is designed to represent a diverse plankton community while remaining computationally tractable. MARBL-SPECTRA is composed of nine phytoplankton and six zooplankton size classes represented using allometric scaling relationships for physiological traits and interactions within multiple functional types. MARBL-SPECTRA is embedded within the global ocean component of the Community Earth System Model (CESM) and simulates large-scale, emergent patterns in phytoplankton growth limitation, plankton phenology, plankton generation time, and trophic transfer efficiency. The model qualitatively reproduces observed global patterns of surface nutrients, chlorophyll biomass, net primary production, and the biogeographies of a range of plankton size classes. In addition, the model simulates how predator:prey dynamics and trophic efficiency vary across gradients in total ecosystem productivity. Shorter food chains that export proportionally more carbon from the surface to the ocean interior occur in productive, eutrophic regions, whereas in oligotrophic regions, the food chains are relatively long and export less organic matter from the surface. The union of functional type modeling with size-resolved, trait-based modeling approaches allows MARBL-SPECTRA to capture both large-scale elemental cycles and the structure of planktonic food webs affecting trophic transfer efficiency.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Hardware-based Advanced Electromagnetic Transient Simulation for A Large-Scale PV Plant in Real Time Digital Simulator

Power electronics-based resources, such as high-voltage direct current (HVdc) substations, photovoltaic (PV) plants, wind plants, electric vehicle charging stations, and energy storage systems, are increasingly being integrated within the power grid. Recently, multiple reports have emphasized the necessity for high-fidelity electromagnetic transient (EMT) simulations of these large-scale power electronics-based resources to accurately understand their behavior in power grids. However, performing hardware-based EMT simulations with high-fidelity models for such large power electronics systems is challenging due to the small time-step requirements and the involvement of a large number of states. This paper presents the implementation of hardware-based high-fidelity EMT dynamic model of a large-scale PV plant, accomplished through custom model development using the specific-C language in real-time digital simulator hardware (RTDS) and software (RSCAD).

Choi, Jongchan↗

DOE OSTI2024

Optimal control of large quantum systems: assessing memory and runtime performance of GRAPE

Abstract Gradient Ascent Pulse Engineering (GRAPE) is a popular technique in quantum optimal control, and can be combined with automatic differentiation (AD) to facilitate on-the-fly evaluation of cost-function gradients. We illustrate that the convenience of AD comes at a significant memory cost due to the cumulative storage of a large number of states and propagators. For quantum systems of increasing Hilbert space size, this imposes a significant bottleneck. We revisit the strategy of hard-coding gradients in a scheme that fully avoids propagator storage and significantly reduces memory requirements. Separately, we present improvements to numerical state propagation to enhance runtime performance. We benchmark runtime and memory usage and compare this approach to AD-based implementations, with a focus on pushing towards larger Hilbert space sizes. The results confirm that the AD-free approach facilitates the application of optimal control for large quantum systems which would otherwise be difficult to tackle.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Nonthermal electron and ion acceleration by magnetic reconnection in large laser-driven plasmas

Magnetic reconnection is a fundamental plasma process that is thought to play a key role in the production of nonthermal particles associated with explosive phenomena in space physics and astrophysics. Experiments at high-energy-density facilities are starting to probe the microphysics of reconnection at high Lundquist numbers and large system sizes. We have performed particle-in-cell (PIC) simulations to explore particle acceleration for parameters relevant to laser-driven reconnection experiments. We study particle acceleration in large system sizes that may be produced soon with the most energetic laser drivers available, such as at the National Ignition Facility. In these conditions, we show the possibility of reaching the multi-plasmoid regime, where plasmoid acceleration becomes dominant. Our results show the transition from X point to plasmoid-dominated acceleration associated with the merging and contraction of plasmoids that further extend the maximum energy of the power-law tail of the particle distribution for electrons. We also find for the first time a system-size-dependent emergence of nonthermal ion acceleration in driven reconnection, where the magnetization of ions at sufficiently large sizes allows them to be contained by the magnetic field and energized by direct X point acceleration. For feasible experimental conditions, electrons and ions can attain energies of ϵ max , e / k B T e > 100 and ϵ max , i / k B T i > 1000 . Using PIC simulations with binary Monte Carlo Coulomb collisions, we study the impact of collisionality on plasmoid formation and particle acceleration. The implications of these results for understanding the role reconnection plays in accelerating particles in space physics and astrophysics are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

A nearsighted force-training approach to systematically generate training data for the machine learning of large atomic structures

A challenge of atomistic machine-learning (ML) methods is ensuring that the training data are suitable for the system being simulated, which is particularly challenging for systems with large numbers of atoms. Most atomistic ML approaches rely on the nearsightedness principle (“all chemistry is local”), using information about the position of an atom’s neighbors to predict a per-atom energy. Here, in this work, we develop a framework that exploits the nearsighted nature of ML models to systematically produce an appropriate training set for large structures. We use a per-atom uncertainty estimate to identify the most uncertain atoms and extract chunks centered around these atoms. It is crucial that these small chunks are both large enough to satisfy the ML’s nearsighted principle (that is, filling the cutoff radius) and are large enough to be converged with respect to the electronic structure calculation. We present data indicating when the electronic structure calculations are converged with respect to the structure size, which fundamentally limits the accuracy of any nearsighted ML calculator. These new atomic chunks are calculated in electronic structures, and crucially, only a single force—that of the central atom—is added to the growing training set, preventing the noisy and irrelevant information from the piece’s boundary from interfering with ML training. The resulting ML potentials are robust, despite requiring single-point calculations on only small reference structures and never seeing large training structures. We demonstrated our approach via structure optimization of a 260-atom structure and extended the approach to clusters with up to 1415 atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

A comparison of neural network architectures for data-driven reduced-order modeling

The popularity of deep convolutional autoencoders (CAEs) has engendered new and effective reduced-order models (ROMs) for the simulation of large-scale dynamical systems. Despite this, it is still unknown whether deep CAEs provide superior performance over established linear techniques or other network-based methods in all modeling scenarios. To elucidate this, the effect of autoencoder architecture on its associated ROM is studied through the comparison of deep CAEs against two alternatives: a simple fully connected autoencoder, and a novel graph convolutional autoencoder. Through benchmark experiments, it is shown that the superior autoencoder architecture for a given ROM application is highly dependent on the size of the latent space and the structure of the snapshot data, with the proposed architecture demonstrating benefits on data with irregular connectivity when the latent space is sufficiently large.

42 ENGINEERING↗

DOE OSTI2025

Meta-Learning Enhanced Physics-Informed Graph Attention Convolutional Network for Distribution Power System State Estimation

Promptly perceiving distribution system states is challenged by frequent topology changes and uncertain power injections. To address these issues, a Meta-learning enhanced physics-informed graph attention convolutional network (Meta-PIGACN) model is proposed to handle topological variability in distribution system state estimation (DSSE). Specifically, physics information is integrated into the graph convolutional network, enabling a physics-informed edge-weighting process that incorporates physical information to control the aggregation of neighboring nodes. Besides, the graph attention mechanism automatically adjusts the importance of different neighboring nodes, allowing the capture and preservation of inherent system features across varying topologies, thereby improving state estimation accuracy. Furthermore, meta-learning is proposed to acquire empirical knowledge across multiple topologies so that the model can rapidly adapt to new configurations through iterative gradient descent updates even in large-scale systems. In conclusion, the simulation results based on the 33/118/1746-node distribution systems show the high accuracy and efficiency of the proposed model.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Co-scheduling Ensembles of In Situ Workflows

Molecular dynamics (MD) simulations are widely used to study large-scale molecular systems. HPC systems are ideal platforms to run these studies, however, reaching the necessary simulation timescale to detect rare processes is challenging, even with modern supercomputers. To overcome the timescale limitation, the simulation of a long MD trajectory is replaced by multiple short-range simulations that are executed simultaneously in an ensemble of simulations. Analyses are usually co-scheduled with these simulations to efficiently process large volumes of data generated by the simulations at runtime, thanks to in situ techniques. Executing a workflow ensemble of simulations and their in situ analyses requires efficient co- scheduling strategies and sophisticated management of computational resources so that they are not slowing down each other. In this paper, we propose an efficient method to co-schedule simulations and in situ analyses such that the makespan of the workflow ensemble is minimized. We present a novel approach to allocate resources for a workflow ensemble under resource constraints by using a theoretical framework modeling the workflow ensemble’s execution. We evaluate the proposed approach using an accurate simulator based on the WRENCH simulation framework on various workflow ensemble configurations. Results demonstrate the significance of co-scheduling simulations and in situ analyses that couple data together to benefit from data locality, in which inefficient scheduling decisions can lead to slowdown in makespan up to a factor of 30.

Do, Tu Mai Anh↗