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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Preparing for Exascale Phase-field Simulations: Scalable, Performance-portable Precipitation Simulations
Author(s) Stephen J. DeWitt, Philip Fackler, Younggil Song, Bala Radhakrishnan, John Turner
On-Site Speaker (Planned) Stephen J. DeWitt
Abstract Scope Exascale computing can enable 3D, full-physics simulations of phenomena at larger ranges of length and time scales than is currently possible. However, developing performant codes for leadership machines with a variety of heterogeneous-node architectures poses a significant challenge. We discuss an approach taken to tackle this challenge in MEUMAPPS, an FFT-based phase-field code. Since the best performing FFT library might differ across machines, the code is designed for easy integration with different scalable FFT libraries. The code leverages Kokkos for portability across node-level parallelization methods (e.g. CUDA, HIP, OpenMP). The results of GPU-speedup, scaling, and profiling studies for simulated precipitation in Ni-base superalloys are reported. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. Research supported by the Exascale Computing Project (17-SC-20-SC), a joint project of the U.S. Department of Energy’s Office of Science and National Nuclear Security Administration.
Proceedings Inclusion? Planned:

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

2D Microstructure Reconstruction for SEM via Non-local Patch-based Image Inpainting
A Machine Learning Approach for Predicting Melt Pool Size in Wire-feed DED Process
A Quantitative Phase-field Model for Study of Shape Memory Behavior and Elastocaloric Effect in CuAlBe
A Simulation Survey of Recrystallization Behavior in Al-xSi Microstructures Under Shear Loading Conditions
Accelerating Atomistic Monte Carlo Simulations with Autoregressive Models
Advancements in Discrete Dislocation Modeling of Slip Transmission through Equilibrium and Non-equilibrium Grain Boundaries
AI-assisted Analysis of Flame Stability
Analysis of Dendrite Growth and Microstructure Evolution during Solidification of Al 6061 via 2D and 3D Phase Field Models
Application of a Shape Moment Descriptor Set Towards a Robust and Transferable Description of Local Atomic Environments
Automatic Segmentation of Microstructures in Steel Using Machine Learning Methods
Bayesian Data Assimilation for Phase-field Simulation of Solid-state Sintering
Characterizing Atomistic Geometries and Potential Functions Using Strain Functionals
Characterizing the Length Dependence of High-Peierls-Stress Dislocations’ Mobility in BCC Crystals under Deformation at Finite Temperature from the Atomistic to the Mesoscale
Comparison of Correction Schemes for Charged Point Defects in 2D Materials
Computational Synthesis of Substrates by Crystal Cleavage
Deep Learning for Characterization of Deformation Induced Damage
Development of Machine Learned SNAP Potentials for Studying Radiation Damage in Materials
Dislocation Dipole Study on Material Hardening/Softening
Exascale-motivated Algorithm Development for Nano and Mesoscale Materials Methods
Full-field Stress Computation from Measured Deformation Fields: A Hyperbolic Formulation
Global Local Modeling of Melt Pool Dynamics and Bead Formation in Laser Bed Powder Fusion Process Using a Comprehensive Multi-Physics Simulation
Grain Boundary Network Optimization through Human Computation and Machine Learning
High Speed Artificial Neural Network Implementation of Interatomic Force Fields in Metals
Low Dimensional Polynomial Chaos Expansion Performance at Assessing Uncertainty in Creep Life Prediction of Grade 91 Steel
Machine Learning and Supercomputing to Accelerate the Development of ReaxFF Interatomic Potentials
Mechanistic Modeling of Point Diffusion in Polycrystals to Capture Different Diffusion-deformation Mechanisms
Model and Improved Dynamic Programming Algorithm for Optimization of Unplanned Slab Allocation in the Steel Plant
Modeling Static Recrystallization within the SPParKS Kinetic Monte Carlo Framework for Polycrystalline Materials
Multi-Information Source Bayesian Optimization Applied to Materials Design
Multi-scale Modeling of Hierarchical Microstructure in Ceramic Composites
Neural Network Model of He Diffusion in W-based High Entropy Alloys
Phase Field Dislocation Dynamics (PFDD) Modeling of Non-Schmid Effects in BCC Metals
Predicting Mechanical Property Parameters from Load-displacement Curve of Nanoindentation Test by Using Machine Learning Model
Preparing for Exascale Phase-field Simulations: Scalable, Performance-portable Precipitation Simulations
Real Time Boundary Condition Acquisition and Integration of Heats of Fusion and Phase Transformation Using an Implicit Finite Element Newton Raphson Based Approach for Thermal Behavior Prediction in Additively Manufactured Parts
Theory-infused Machine Learning Algorithms of Chemisorption at Metal Surfaces
Tusas: A Modern Computational Approach for Microstructure Evolution Toward Exascale
Understanding Grain Boundary Metastability Using the SOAP Descriptor and Unsupervised Machine Learning Techniques

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