arXiv subjects

Konduri Aditya

Publications and source records attributed to Konduri Aditya.

At least 19 recordsLinked to original sources

arXiv2026

Scalability of the asynchronous discontinuous Galerkin method for compressible flow simulations

The scalability of time-dependent partial differential equation (PDE) solvers based on the discontinuous Galerkin (DG) method is increasingly limited by data communication and synchronization requirements across processing elements (PEs) at extreme scales. To address these challenges, asynchronous computing approaches that relax communication and synchronization at a mathematical level have been proposed. In particular, the asynchronous discontinuous Galerkin (ADG) method with asynchrony-tolerant (AT) fluxes has recently been shown to recover high-order accuracy under relaxed communication, supported by detailed analyses of its accuracy and stability. However, the scalability of this approach in modern large-scale parallel DG solvers has not yet been systematically investigated. In this paper, we address this gap by implementing the ADG method coupled with AT fluxes in the open-source finite element library deal.II. We employ a communication-avoiding algorithm (CAA) that reduces the frequency of inter-process communication while accommodating controlled delays in ghost value exchanges. We first demonstrate that applying standard numerical fluxes in this asynchronous setting degrades the solution to first-order accuracy, irrespective of the polynomial degree. By incorporating AT fluxes that utilize data from multiple previous time levels, we successfully recover the formal high-order accuracy of the DG discretization. The accuracy of the proposed method is rigorously verified using benchmark problems for the compressible Euler equations. Furthermore, we evaluate the performance of the method through extensive strong-scaling studies for both two- and three-dimensional test cases. Our results indicate that CAA substantially suppresses synchronization overheads, yielding speedups of up to 1.9x in two dimensions and 1.6x in three dimensions compared to a baseline synchronous DG solver.

physics.comp-ph↗

arXiv2026

Modeling subgrid scale production rates on complex meshes using graph neural networks

Large-eddy simulations (LES) require closures for filtered production rates because the resolved fields do not contain all correlations that govern chemical source terms. We develop a graph neural network (GNN) that predicts filtered species production rates on non-uniform meshes from inputs of filtered mass fractions and temperature. Direct numerical simulations of turbulent premixed hydrogen-methane jet flames with hydrogen fractions of 10%, 50%, and 80% provide the dataset. All fields are Favre filtered with the filter width matched to the operating mesh, and learning is performed on subdomain graphs constructed from mesh-point connectivity. A compact set of reactants, intermediates, and products is used, and their filtered production rates form the targets. The model is trained on 10% and 80% blends and evaluated on the unseen 50% blend to test cross-composition generalization. The GNN is compared against an unclosed reference that evaluates rates at the filtered state, and a convolutional neural network baseline that requires remeshing. Across in-distribution and out-of-distribution cases, the GNN yields lower errors and closer statistical agreement with the reference data. Furthermore, the model demonstrates robust generalization across varying filter widths without retraining, maintaining bounded errors at coarser spatial resolutions. A backward facing step configuration further confirms prediction efficacy on a practically relevant geometry. These results highlight the capability of GNNs as robust data-driven closure models for LES on complex meshes.

physics.flu-dyn↗

arXiv2026

A graph neural network based chemical mechanism reduction method for combustion applications

Direct numerical simulations of turbulent reacting flows involving millions of grid points and detailed chemical mechanisms with hundreds of species and thousands of reactions are computationally prohibitive. To address this challenge, we present two data-driven chemical mechanism reduction formulations based on graph neural networks (GNNs) with message-passing transformer layers that learn nonlinear dependencies among species and reactions. The first formulation, GNN-SM, employs a pre-trained surrogate model to guide reduction across a broad range of reactor conditions. The second formulation, GNN-AE, uses an autoencoder formulation to obtain highly compact mechanisms that remain accurate within the thermochemical regimes used during training. The approaches are demonstrated on detailed mechanisms for methane (53 species, 325 reactions), ethylene (96 species, 1054 reactions), and iso-octane (1034 species, 8453 reactions). GNN-SM achieves reductions comparable to the established graph-based method DRGEP while maintaining accuracy across a wide range of thermochemical states. In contrast, GNN-AE achieves up to 95% reduction in species and reactions and outperforms DRGEP within its target conditions. Overall, the proposed framework provides an automated, machine-learning-based pathway for chemical mechanism reduction that can complement traditional expert-guided analytical approaches.

cs.LG↗

arXiv2026

Super-resolution of turbulent reacting flows on complex meshes using graph neural networks

State-of-the-art deep learning models have been extensively utilized to reconstruct small-scale structures from coarse-grained data in turbulent flows. However, their application has predominantly been restricted to structured uniform meshes, limiting their applicability to data associated with complex geometries that are typically simulated on structured non-uniform or unstructured meshes. Machine learning (ML) models based on graph neural networks (GNNs), known for their ability to process unstructured data, offer a promising alternative. In this study, we leverage the inherent flexibility of GNNs featuring message passing layers to develop a methodology for reconstructing unresolved small-scale structures from low-resolution data on complex meshes. The accuracy of the proposed approach is demonstrated using two cases: a reacting channel flow on a structured non-uniform mesh, and a reacting hydrogen fueled internal combustion (IC) engine featuring an unstructured mesh. Evaluation of results based on visual agreement, statistical metrics, and cumulative error reduction indicates the effectiveness of the method in accurately reconstructing fine-scale features. Overall, this study provides a pathway for integrating data-driven small-scale reconstruction and subgrid-scale modeling to enhance the accuracy of coarse-grained simulations on complex meshes.

physics.flu-dyn↗

arXiv2026

ChemXDyn: Dynamics-informed species and reaction detection methodology from atomistic simulations

Accurate identification of chemical species and reaction pathways from molecular dynamics (MD) trajectories is a prerequisite for deriving predictive chemical-kinetic models and for mechanistic discovery in reactive systems. However, state-of-the-art trajectory analysis methods infer bonding from instantaneous distance thresholds, which can misclassify transient, nonreactive encounters as bonds and thereby introduce spurious intermediates, distorted reaction networks, and biased rate estimates. Here, we introduce ChemXDyn, a dynamics-aware computational methodology that leverages time-resolved interatomic distance signatures as a core principle to robustly identify chemically consistent bonded interactions and, consequently, extract meaningful reaction pathways. In particular, ChemXDyn propagates molecular connectivity through time while enforcing atomic valence and coordination constraints to distinguish genuine bond-breaking and bond-forming events from transient, nonreactive encounters. We evaluate ChemXDyn on ReaxFF MD simulations of hydrogen and ammonia oxidation and on neural-network potential MD simulations of methane oxidation, and benchmark its performance against widely used trajectory analysis methods. Across these cases, ChemXDyn suppresses unphysical species prevalent in static analyses, recovers experimentally consistent reaction pathways, and improves the fidelity of rate constant estimation. In ammonia oxidation, ChemXDyn removes unphysical intermediates and resolves key NOx- and N2O-forming and -consuming routes. In methane oxidation, it reconstructs the canonical progression from CH4 to CO2. By linking atomistic dynamics to chemically consistent reaction identification, ChemXDyn provides a transferable foundation for MD-derived reaction networks and kinetics, with potential utility spanning combustion, catalysis, plasma chemistry, and electrochemical environments.

physics.comp-ph↗

arXiv2025

Universal Structure of Turbulent Radiative Mixing Layers

Turbulent radiative mixing layers (TRMLs), where shear-driven turbulence between dense and diffuse gas produces rapidly cooling intermediate-temperature gas, are ubiquitous in the interstellar and circumgalactic media. Using a quasi-steady Reynolds decomposition, we separate mean and turbulent components. In quasi-isobaric TRMLs, upstream gas cools and compresses before streamwise momentum is fully mixed, yielding a negative shear stress (R_{xz}) and a positive compressive stress (R_{zz}) that together sustain a steady radiative conversion of hot to cold gas. A pronounced thermal-pressure dip develops within the TRML, while radiative losses are offset by the divergences of enthalpy flux and (subdominant) turbulent heat flux (Q_t). The volume-averaged temperature follows a tanh profile, resulting in universal emissivity distributions that are consistent with simulations. Contrary to previous claims, the cooling-rate surface density saturates and becomes independent of box size in the strong-cooling limit, establishing the universal structure of TRMLs.

astro-ph.GA↗

arXiv2025

Accuracy and scalability of asynchronous compressible flow solver for transitional flows

To overcome the communication bottlenecks observed in state-of-the-art parallel time-dependent flow solvers at extreme scales, an asynchronous computing approach that relaxes communication and synchronization at a mathematical level was previously developed. This approach preserves high-order accuracy of computations near processing element boundaries using asynchrony-tolerant (AT) schemes while significantly improving the scalability. The numerical properties of the AT schemes were studied based on simple linear and nonlinear partial differential equations (PDEs) in previous works. Allowing asynchrony in numerical schemes can minimize communication overheads in a parallel setting in two ways: one that avoids communication over a few predetermined time steps, and the other that initiates communications without enforcing synchronization. In this study, the asynchronous algorithms are incorporated into the high-order compressible flow solver COMP-SQUARE, which solves practically relevant flow problems in complex geometries in a multi-block framework. The numerical efficacy and scalability of the two asynchronous algorithms are demonstrated for three test cases: isentropic advection of a vortex, the Taylor-Green vortex, and a much more sensitive case of the flow transitioning on a NACA0012 airfoil. Speed-ups of up to $4\times$ with respect to the baseline synchronous algorithm are observed in the scaling experiments performed on up to 18,432 cores. The results of this study demonstrate the applicability of AT schemes on established CFD solvers to improve scalability at extreme scales as the scientific computing environment moves to the exascale era.

physics.comp-ph↗

arXiv2025

An a-posteriori analysis of co-kurtosis PCA based dimensionality reduction using a neural ODE solver

A low-dimensional representation of thermochemical scalars based on cokurtosis principal component analysis (CoK-PCA) has been shown to effectively capture stiff chemical dynamics in reacting flows relative to the widely used principal component analysis (PCA). The effectiveness of the reduced manifold was evaluated in a priori analyses using both linear and nonlinear reconstructions of thermochemical scalars from aggressively truncated principal components (PCs). In this study, we demonstrate the efficacy of a CoK-PCA-based reduced manifold using a posteriori analysis. Simulations of spontaneous ignition in a homogeneous reactor that pose a challenge in accurately capturing the ignition delay time as well as the scalar profiles within the reaction zone are considered. The governing ordinary differential equations (ODEs) in the PC space were evolved from the initial conditions using two ODE solvers. First, a standard ODE solver that uses a pre-trained artificial neural network (ANN) to estimate the source terms and integrates the solution in time. Second, a neural ODE solver that incorporates the time integration of PCs into the ANN training. The time-evolved profiles of the PCs and reconstructed thermochemical scalars demonstrate the robustness of the CoK-PCA-based low-dimensional manifold in accurately capturing the ignition process. Furthermore, we observed that the neural ODE solver minimized propagation errors across time steps and provided more accurate results than the standard ODE solver. The results of this study demonstrate the potential of CoK-PCA-based manifolds to be implemented in massively parallel reacting flow solvers.

physics.comp-ph↗

arXiv2025

An asynchronous discontinuous Galerkin method for combustion simulations

The discontinuous Galerkin (DG) method has been widely considered in recent years to develop scalable flow solvers for its ability to handle discontinuities, such as shocks and detonations, with greater accuracy and high arithmetic intensity. However, its scalability is severely affected by communication bottlenecks that arise from data movement and synchronization at extreme scales. Recently, an asynchronous discontinuous Galerkin (ADG) method was proposed to reduce communication overhead by either relaxing synchronization or avoiding communication between processing elements (PEs). The numerical properties of the ADG method were verified by solving simple one-dimensional partial differential equations. In this study, the application of the ADG method is extended to complex chemically reacting flows, particularly to evaluate its efficacy in capturing flame fronts and detonations. New asynchrony-tolerant weighted essentially non-oscillatory (AT-WENO) limiters are derived to accurately capture flow discontinuities with communication delays at the PE boundaries. The numerical accuracy of the ADG method is verified on the premixed spontaneous ignition of a fuel-lean mixture with detailed chemistry. The progression of the flame front is accurately represented by the ADG method, and the numerical errors incurred at the PE boundaries turn out to be insignificant. The efficacy of the AT-WENO limiters in capturing discontinuities is demonstrated by the propagation of a detonation wave. The findings of this study serve as a basis for the development of highly scalable discontinuous Galerkin-based solvers for combustion simulations on massively parallel supercomputers.

physics.comp-ph↗

arXiv2024

An asynchronous discontinuous Galerkin method for massively parallel PDE solvers

The discontinuous Galerkin (DG) method is widely being used to solve hyperbolic partial differential equations (PDEs) due to its ability to provide high-order accurate solutions in complex geometries, capture discontinuities, and exhibit high arithmetic intensity. However, the scalability of DG-based solvers is impeded by communication bottlenecks arising from the data movement and synchronization requirements at extreme scales. To address these challenges, recent studies have focused on the development of asynchronous computing approaches for PDE solvers. Herein, we introduce the asynchronous DG (ADG) method, which combines the benefits of the DG method with asynchronous computing to overcome communication bottlenecks. The ADG method relaxes the need for data communication and synchronization at a mathematical level, allowing processing elements to operate independently regardless of the communication status, thus potentially improving the scalability of solvers. The proposed ADG method ensures flux conservation and effectively addresses challenges arising from asynchrony. To assess its stability, Fourier-mode analysis is employed to examine the dissipation and dispersion behavior of fully-discrete equations that use the DG and ADG schemes along with the Runge-Kutta (RK) time integration scheme. Furthermore, an error analysis within a statistical framework is presented, which demonstrates that the ADG method with standard numerical fluxes achieves at most first-order accuracy. To recover accuracy, we introduce asynchrony-tolerant (AT) fluxes that utilize data from multiple time levels. Extensive numerical experiments were conducted to validate the performance of the ADG-AT scheme for both linear and nonlinear problems.

physics.comp-ph↗

arXiv2023

A co-kurtosis PCA based dimensionality reduction with nonlinear reconstruction using neural networks

For turbulent reacting flows, identification of low-dimensional representations of the thermo-chemical state space is vitally important, primarily to significantly reduce the computational cost of device-scale simulations. Principal component analysis (PCA), and its variants, is a widely employed class of methods. Recently, an alternative technique that focuses on higher-order statistical interactions, co-kurtosis PCA (CoK-PCA), has been shown to effectively provide a low-dimensional representation by capturing the stiff chemical dynamics associated with spatiotemporally localized reaction zones. While its effectiveness has only been demonstrated based on a priori analysis with linear reconstruction, in this work, we employ nonlinear techniques to reconstruct the full thermo-chemical state and evaluate the efficacy of CoK-PCA compared to PCA. Specifically, we combine a CoK-PCA/PCA based dimensionality reduction (encoding) with an artificial neural network (ANN) based reconstruction (decoding) and examine a priori the reconstruction errors of the thermo-chemical state. In addition, we evaluate the errors in species production rates and heat release rates that are nonlinear functions of the reconstructed state as a measure of the overall accuracy of the dimensionality reduction technique. We employ four datasets to assess CoK-PCA/PCA coupled with ANN-based reconstruction: a homogeneous reactor for autoignition of an ethylene/air mixture that has conventional single-stage ignition kinetics, a dimethyl ether (DME)/air mixture which has two-stage ignition kinetics, a one-dimensional freely propagating premixed ethylene/air laminar flame, and a two-dimensional homogeneous charge compression ignition of ethanol. The analyses demonstrate the robustness of the CoK-PCA based low-dimensional manifold with ANN reconstruction in accurately capturing the data, specifically from the reaction zones.

physics.flu-dyn↗

arXiv2022

Level Set Restricted Voronoi Tessellation for Large scale Spatial Statistical Analysis

Spatial statistical analysis of multivariate volumetric data can be challenging due to scale, complexity, and occlusion. Advances in topological segmentation, feature extraction, and statistical summarization have helped overcome the challenges. This work introduces a new spatial statistical decomposition method based on level sets, connected components, and a novel variation of the restricted centroidal Voronoi tessellation that is better suited for spatial statistical decomposition and parallel efficiency. The resulting data structures organize features into a coherent nested hierarchy to support flexible and efficient out-of-core region-of-interest extraction. Next, we provide an efficient parallel implementation. Finally, an interactive visualization system based on this approach is designed and then applied to turbulent combustion data. The combined approach enables an interactive spatial statistical analysis workflow for large-scale data with a top-down approach through multiple-levels-of-detail that links phase space statistics with spatial features.

stat.ME↗

arXiv2022

A co-kurtosis based dimensionality reduction method for combustion datasets

Principal Component Analysis (PCA) is a dimensionality reduction technique widely used to reduce the computational cost associated with numerical simulations of combustion phenomena. However, PCA, which transforms the thermo-chemical state space based on eigenvectors of co-variance of the data, could fail to capture information regarding important localized chemical dynamics, such as the formation of ignition kernels, appearing as \rev{extreme-valued} samples in a dataset. In this paper, we propose an alternate dimensionality reduction procedure, co-kurtosis PCA (CoK-PCA), wherein the required principal vectors are computed from a high-order joint statistical moment, namely the co-kurtosis tensor, which may better identify directions in the state space that represent stiff dynamics. We first demonstrate the potential of the proposed CoK-PCA method using a synthetically generated dataset that is representative of typical combustion simulations. Thereafter, we characterize and contrast the accuracy of CoK-PCA against PCA for datasets representing spontaneous ignition of premixed ethylene-air in a simple homogeneous reactor and ethanol-fueled homogeneous charged compression ignition (HCCI) engine. Specifically, we compare the low-dimensional manifolds in terms of reconstruction errors of the original thermo-chemical state, and species production and heat release rates computed from the reconstructed state. \rev{The latter -- a comparison of species production and heat release rates -- is a more rigorous assessment of the accuracy of dimensionality reduction.} We find that, even using a simplistic linear reconstruction, the co-kurtosis based reduced manifold represents the original thermo-chemical state more accurately than PCA, especially in the regions where chemical reactions are important.

physics.flu-dyn↗

arXiv2022

Evaluation of finite difference based asynchronous partial differential equations solver for reacting flows

Next-generation exascale machines with extreme levels of parallelism will provide massive computing resources for large scale numerical simulations of complex physical systems at unprecedented parameter ranges. However, novel numerical methods, scalable algorithms and re-design of current state-of-the art numerical solvers are required for scaling to these machines with minimal overheads. One such approach for partial differential equations based solvers involves computation of spatial derivatives with possibly delayed or asynchronous data using high-order asynchrony-tolerant (AT) schemes to facilitate mitigation of communication and synchronization bottlenecks without affecting the numerical accuracy. In the present study, an effective methodology of implementing temporal discretization using a multi-stage Runge-Kutta method with AT schemes is presented. Together these schemes are used to perform asynchronous simulations of canonical reacting flow problems, demonstrated in one-dimension including auto-ignition of a premixture, premixed flame propagation and non-premixed autoignition. Simulation results show that the AT schemes incur very small numerical errors in all key quantities of interest including stiff intermediate species despite delayed data at processing element (PE) boundaries. For simulations of supersonic flows, the degraded numerical accuracy of well-known shock-resolving WENO (weighted essentially non-oscillatory) schemes when used with relaxed synchronization is also discussed. To overcome this loss of accuracy, high-order AT-WENO schemes are derived and tested on linear and non-linear equations. Finally the novel AT-WENO schemes are demonstrated in the propagation of a detonation wave with delays at PE boundaries.

physics.comp-ph↗

arXiv2020

Diva: A Declarative and Reactive Language for In-Situ Visualization

The use of adaptive workflow management for in situ visualization and analysis has been a growing trend in large-scale scientific simulations. However, coordinating adaptive workflows with traditional procedural programming languages can be difficult because system flow is determined by unpredictable scientific phenomena, which often appear in an unknown order and can evade event handling. This makes the implementation of adaptive workflows tedious and error-prone. Recently, reactive and declarative programming paradigms have been recognized as well-suited solutions to similar problems in other domains. However, there is a dearth of research on adapting these approaches to in situ visualization and analysis. With this paper, we present a language design and runtime system for developing adaptive systems through a declarative and reactive programming paradigm. We illustrate how an adaptive workflow programming system is implemented using our approach and demonstrate it with a use case from a combustion simulation.

cs.PL↗

arXiv2019

A scalable weakly-synchronous algorithm for solving partial differential equations

Synchronization overheads pose a major challenge as applications advance towards extreme scales. In current large-scale algorithms, synchronization as well as data communication delay the parallel computations at each time step in a time-dependent partial differential equation (PDE) solver. This creates a new scaling wall when moving towards exascale. We present a weakly-synchronous algorithm based on novel asynchrony-tolerant (AT) finite-difference schemes that relax synchronization at a mathematical level. We utilize remote memory access programming schemes that have been shown to provide significant speedup on modern supercomputers, to efficiently implement communications suitable for AT schemes, and compare to two-sided communications that are state-of-practice. We present results from simulations of Burgers' equation as a model of multi-scale strongly non-linear dynamical systems. Our algorithm demonstrate excellent scalability of the new AT schemes for large-scale computing, with a speedup of up to $3.3$x in communication time and $2.19$x in total runtime. We expect that such schemes can form the basis for exascale PDE algorithms.

physics.comp-ph↗

arXiv2019

A User-centered Design Study in Scientific Visualization Targeting Domain Experts

The development and design of visualization solutions that are truly usable is essential for ensuring both their adoption and effectiveness. User-centered design principles, which focus on involving users throughout the entire development process, are well suited for visualization and have been shown to be effective in numerous information visualization endeavors. In this paper, we report a two year long collaboration with combustion scientists that, by applying these design principles, generated multiple results including an in situ visualization technique and a post hoc probability distribution function (PDF) exploration tool. Furthermore, we examine the importance of user-centered design principles and describe lessons learned over the design process in an effort to aid others who also seek to work with scientists for developing effective and usable scientific visualization solutions.

cs.HC↗

arXiv2018

Anomaly detection in scientific data using joint statistical moments

We propose an anomaly detection method for multi-variate scientific data based on analysis of high-order joint moments. Using kurtosis as a reliable measure of outliers, we suggest that principal kurtosis vectors, by analogy to principal component analysis (PCA) vectors, signify the principal directions along which outliers appear. The inception of an anomaly, then, manifests as a change in the principal values and vectors of kurtosis. Obtaining the principal kurtosis vectors requires decomposing a fourth order joint cumulant tensor for which we use a simple, computationally less expensive approach that involves performing a singular value decomposition (SVD) over the matricized tensor. We demonstrate the efficacy of this approach on synthetic data, and develop an algorithm to identify the occurrence of a spatial and/or temporal anomalous event in scientific phenomena. The algorithm decomposes the data into several spatial sub-domains and time steps to identify regions with such events. Feature moment metrics, based on the alignments of the principal kurtosis vectors, are computed at each sub-domain and time step for all features to quantify their relative importance towards the overall kurtosis in the data. Accordingly, spatial and temporal anomaly metrics for each sub-domain are proposed using the Hellinger distance of the feature moment metric distribution from a suitable nominal distribution. We apply the algorithm to a one-dimensional turbulent auto-ignition combustion case and demonstrate that the anomaly metrics reliably capture the occurrence of auto-ignition in relevant spatial sub-domains at the right time steps.

physics.comp-ph↗