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Results for “accelerator simulation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Accelerating Simulation for High-Fidelity PV Inverter System Reliability Assessment with High-Performance Computing

The overall cost of photovoltaic (PV) systems has shown a downward trend during the last decade; however, PV inverter failures account for the highest cost of operation and maintenance. To address this, reliability tools with powerful computation and better accuracy are required for the lifetime prediction and degradation evaluation of PV inverters. This paper proposes an event-driven parallel computing-based simulator. The proposed simulator applies high-performance computing techniques and other accessory optimization techniques-including cluster merging, adaptive model updates, and steady-state identification-to make reliability assessments for PV inverters under given input mission profiles and operating conditions with high efficiency and high fidelity. The main idea of the simulator and its workflow are introduced. Then, a demo PV inverter system simulator is implemented, and the speedup of the total simulations of the switching model reaches 123.03 times.

high-performance computing↗
NASA NTRS1983

Accelerator simulation of astrophysical processes

Phenomena that involve accelerated ions in stellar processes that can be simulated with laboratory accelerators are described. Stellar evolutionary phases, such as the CNO cycle, have been partially explored with accelerators, up to the consumption of He by alpha particle radiative capture reactions. Further experimentation is indicated on reactions featuring N-13(p,gamma)O-14, O-15(alpha, gamma)Ne-19, and O-14(alpha,p)F-17. Accelerated beams interacting with thin foils produce reaction products that permit a determination of possible elemental abundances in stellar objects. Additionally, isotopic ratios observed in chondrites can be duplicated with accelerator beam interactions and thus constraints can be set on the conditions producing the meteorites. Data from isotopic fractionation from sputtering, i.e., blasting surface atoms from a material using a low energy ion beam, leads to possible models for processes occurring in supernova explosions. Finally, molecules can be synthesized with accelerators and compared with spectroscopic observations of stellar winds.

Tombrello, T. A.↗
DOE OSTI2026

The Memory Scaling of Reverse-Mode Differentiation in Particle Accelerator Simulations with Space Charge

The recent development of differentiable simulation codes for particle accelerators has enabled gradient-based workflows that promise finer control and more realistic modeling of accelerator facilities. However, when using reverse-mode automatic differentiation, the memory usage continuously increases during the simulation, and can potentially exceed the available hardware memory - especially when costly space charge computation is included. To study the memory requirements for differentiable simulations, we have implemented space charge in Cheetah, a PyTorch-based beam tracking code that supports reverse-mode differentiation. We find that the memory usage for reverse-mode differentiation grows linearly with the number of macroparticles and cells, and that it is proportional to the number of space charge kicks involved in the simulation. This general scaling can be used to evaluate whether a given differentiable simulation is feasible given hardware memory constraints.

Dhamrait, Arjun↗
DOE OSTI2025

Multiscale Molecular Dynamics Simulations: Accelerating Conformational Sampling of Biomolecular Systems by Iterating All-Atom and Coarse-Grained Simulations

We developed the atomistic-coarse-grained multiscale MD simulation method in the OpenMM simulation package by iterating between the all-atom (AA) and coarse-grained (CG) MD simulations to enhance the sampling of biomolecular conformations. As the free energy surfaces are flattened during CG MD simulations, we can accelerate the transitions between different low-energy conformations. The AA-CG-AA cycles are repeated, facilitating the accelerated sampling of biomolecular conformations at a CG level, while the finer atomistic interactions are refined with AA simulators.

Do, Hung Nguyen↗
DOE OSTI2023

Active sampling for neural network potentials: Accelerated simulations of shear-induced deformation in Cu–Ni multilayers

Neural network potentials (NNPs) can greatly accelerate atomistic simulations relative to ab initio methods, allowing one to sample a broader range of structural outcomes and transformation pathways. In this work, we demonstrate an active sampling algorithm that trains an NNP that is able to produce microstructural evolutions with accuracy comparable to those obtained by density functional theory, exemplified during structure optimizations for a model Cu–Ni multilayer system. We then use the NNP, in conjunction with a perturbation scheme, to stochastically sample structural and energetic changes caused by shear-induced deformation, demonstrating the range of possible intermixing and vacancy migration pathways that can be obtained as a result of the speedups provided by the NNP. The code to implement our active learning strategy and NNP-driven stochastic shear simulations is openly available at https://github.com/pnnl/Active-Sampling-for-Atomistic-Potentials .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts

The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties. We accelerate our simulations without sacrificing accuracy by using machine learning interatomic potentials trained on density functional theory (DFT) data. Using lithium chloride as our model system, we compute chemical potentials with DFT-accuracy for solid and liquid phases by transmuting ions into noninteracting particles. Notably, in the liquid phase, we demonstrate consistency whether we transmute one ion pair or the entire system into ideal gas particles. By locating the temperature where the chemical potential of solid and liquid phases cross, we predict a melting point of 880 ± 18 K for lithium chloride, which is remarkably close to the experimental value of 883 K. With this successful demonstration, we lay the foundation for high-throughput thermodynamic predictions of many properties that can be derived from the chemical potentials of the minority and majority components in molten salts.

Gibson, Luke D. [Oak Ridge National Laboratory (OR↗
NASA NTRS1998

Simulation Accelerator

Under a NASA SBIR (Small Business Innovative Research) contract, (NAS5-30905), EAI Simulation Associates, Inc., developed a new digital simulation computer, Starlight(tm). With an architecture based on the analog model of computation, Starlight(tm) outperforms all other computers on a wide range of continuous system simulation. This system is used in a variety of applications, including aerospace, automotive, electric power and chemical reactors.

Source record↗
DOE OSTI2020

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

In this manuscript, we develop multiple machine learning (ML) models to accelerate a scheme for parameterizing site-based models of exciton dynamics from all-atom configurations of condensed phase sexithiophene systems. This scheme encodes the details of a system’s specific molecular morphology in the correlated distributions of model parameters through the analysis of many single-molecule excited-state electronic-structure calculations. These calculations yield excitation energies for each molecule in the system and the network of pair-wise intermolecular electronic couplings. In this work, we demonstrate that the excitation energies can be accurately predicted using a kernel ridge regression (KRR) model with Coulomb matrix featurization. We present two ML models for predicting intermolecular couplings. The first one utilizes a deep neural network and bi-molecular featurization to predict the coupling directly, which we find to perform poorly. The second one utilizes a KRR model to predict unimolecular transition densities, which can subsequently be analyzed to compute the coupling. We find that the latter approach performs excellently, indicating that an effective, generalizable strategy for predicting simple bimolecular properties is through the indirect application of ML to predict higher-order unimolecular properties. Such an approach necessitates a much smaller feature space and can incorporate the insight of well-established molecular physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Hybrid methods for muon accelerator simulations with ionization cooling

Muon ionization cooling involves passing particles through solid or liquid absorbers. Careful simulations are required to design muon cooling channels. New features have been developed for inclusion in the transfer map code COSY Infinity to follow the distribution of charged particles through matter. To study the passage of muons through material, the transfer map approach alone is not sufficient. The interplay of beam optics and atomic processes must be studied by a hybrid transfer map-Monte-Carlo approach in which transfer map methods describe the deterministic behavior of the particles, and Monte-Carlo methods are used to provide corrections accounting for the stochastic nature of scattering and straggling of particles. The advantage of the new approach is that the vast majority of the dynamics are represented by fast application of the high-order transfer map of an entire element and accumulated stochastic effects. The gains in speed are expected to simplify the optimization of cooling channels which is usually computationally demanding. In conclusion, progress on the development of the required algorithms and their application to modeling muon ionization cooling channels is reported.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

INTEGRATED WORKFLOW MANAGEMENT FOR PARTICLE ACCELERATOR SIMULATION

Supercomputing systems are used for a wide range of computationally demanding tasks in many fields of science and engineering. They play a key role in numerical simulation, in which mathematical models are computed in order to simulate the behavior of physical systems. Scientists and engineers that use supercomputers for numerical simulation often have their productivity limited by the need to manually organize and manage extremely large amounts of data that are often produced and consumed by the software programs run on these systems. Recognizing these limitations, Kitware Inc. (Clifton Park, NY) and SLAC National Accelerator Laboratory (Menlo Park, CA) are developing an advanced software platform that can reduce the cognitive overhead required by knowledge workers when using supercomputers for numerical simulation. Phase I of the project is complete and includes the development of new capabilities for organizing simulation project files, improvements to the user interface and overall usability, and deployment of a “middle tier” server to sit between user desktop machines and supercomputers to offload much of the data management workload. The project also developed prototype software for executing sequences of numerical simulations, and a prototype for migrating supercomputing software to cloud-based computing systems to provide a potential alternative to supercomputers with different logistical and price-to-performance tradeoffs.

Tourtellott, John↗
NASA NTRS2019

Accelerated Simulation of Air Pollution Using NVIDIA RAPIDS

Atmospheric chemistry models are a central tool to study and forecast the impact of air pollution on the environment, vegetation, and human health. However, the numerical simulation of chemical kinetics is computationally expensive due to the stiffness of the system of ordinary differential equations that describes atmospheric chemistry. Here we present an alternative approach to the computation of atmospheric chemistry based on machine learning. Our training data set is produced using the NASA Goddard Earth Observing System (GEOS) model with GEOS-Chem chemistry, run on the NASA Center for Climate Simulation (NCCS) Discover supercomputing cluster on 384 Intel Xeon Haswell cores. This model spends more than 50% of total run time on solving atmospheric chemistry. The data set contains as input features the air pollution concentrations before solving the differential equations, together with some key physical parameters such as temperature and sun intensity. As target variables we define the air pollution concentrations after solving the differential equations. Using Dask-cuDF and Dask-XGBoost on the NVIDIA RAPIDS platform on 8 Tesla V100 GPUs, we generate from this training set gradient boosted decision tree models that can reproduce the simulation of chemical kinetics. We do this on the NCCS Advanced Data Analytics Platform (ADAPT) science cloud environment. Our application takes full advantage of recent advances in Dask-XGBoost, such as multi-node and multi-GPU scaling for distributed training with large data sets. The increase in training data size enabled by this is critical to capture the full range of chemical environments encountered across the globe and all annual seasons.The boosted tree models offer good predictability and show many of the features of the full chemistry reference simulation. Further improvements can be achieved through mass balance considerations and by accounting for error correlations. We incorporate the boosted tree models into the GEOS reference model using XGBoost's C API. This enables a seamless integration of the GPU trained models into GEOS-Chem, which is written in Fortran and optimized for use in a massively parallel CPU environment. We show the benefits of this approach and discuss the potential speedup of this machine learning accelerated atmospheric chemistry model.

Keller, Christoph A.↗