High-order meshes are crucial for achieving optimal convergence rates in curvilinear domains, preserving symmetry, and aligning with key flow features in moving mesh simulations, but their quality is challenging to control. In prior work, we have developed techniques based on Target-Matrix Optimization Paradigm (TMOP) to adapt a given high-order mesh to the geometry and solution of the partial differential equation (PDE). Here, we extend this framework to address two key gaps in the literature for high-order mesh r-adaptivity. First, we introduce tangential relaxation on curved surfaces using solely the discrete mesh representation, eliminating the need for access to underlying geometry (e.g., CAD model). Second, we ensure a continuously positive Jacobian determinant throughout the domain. This determinant positivity is essential for using the high-order mesh resulting from r-adaptivity with arbitrary quadrature schemes in simulations. The proposed approach is demonstrated to be robust using a variety of numerical experiments.

We present a novel framework for PDE-constrained r-adaptivity of high-order meshes. The proposed method formulates mesh movement as an optimization problem, with an objective function defined as a convex combination of a mesh quality metric and a measure of the accuracy of the PDE solution obtained via finite element discretization. The proposed formulation achieves optimized, well-defined high-order meshes by integrating mesh quality control, PDE solution accuracy, and robust gradient regularization. We adopt the Target-Matrix Optimization Paradigm to control geometric properties across the mesh, independent of the PDE of interest. To incorporate the accuracy of the PDE solution, we introduce error measures that control the finite element discretization error. The implicit dependence of these error measures on the mesh nodal positions is accurately captured by adjoint sensitivity analysis. Additionally, a convolution-based gradient regularization strategy is used to ensure stable and effective adaptation of high-order meshes. We demonstrate that the proposed framework can improve mesh quality and reduce the error by up to 10 times for the solution of Poisson and linear elasto-static problems. The approach is general with respect to the dimensionality, the order of the mesh, the types of mesh elements, and can be applied to any PDE that admits well-defined adjoint operators.

We present an hr-adaptivity framework for morphing a given mesh to fit a target surface prescribed as the zero isocontour of a discrete function. In this framework, high-order meshing is posed as a variational minimization problem that depends on the mesh quality prescribed via the target matrix optimization paradigm (TMOP) and position of a subset of mesh nodes with respect to the target surface. The proposed formulation ensures that the variational problem is converged and mesh quality degradation near the surface is limited, even when the mesh topology is incompatible with the target surface. Additionally, a mesh subset-based approach and h-refinement is introduced to efficiently increase fitting accuracy while reducing the computational cost of the mesh morphing problem. The hr-adaptivity technique extends to different element types in two- and three-dimensions, and can be used in existing finite element and spectral element frameworks to obtain high-order body-fitted meshes. Various numerical experiments demonstrate the robustness and accuracy of the fitting approach for problems of practical interest such as Lagrangian hydrodynamics and topology optimization.

We present a new method for two-material Lagrangian hydrodynamics, which combines the Shifted Interface Method (SIM) with a high-order Finite Element Method. Our approach relies on an exact (or sharp) material interface representation, that is, it uses the precise location of the material interface. The interface is represented by the zero level-set of a continuous high-order finite element function that moves with the material velocity. This strategy allows to evolve curved material interfaces inside curved elements. By reformulating the original interface problem over a surrogate (approximate) interface, located in proximity of the true interface, the SIM avoids cut cells and the associated problematic issues regarding implementation, numerical stability, and matrix conditioning. Accuracy is maintained by modifying the original interface conditions using Taylor expansions. We demonstrate the performance of the proposed algorithms on established numerical benchmarks in one, two and three dimensions.

Computational analysis with the finite element method requires geometrically accurate meshes. It is well known that high-order meshes can accurately capture curved surfaces with fewer degrees of freedom in comparison to low-order meshes. Existing techniques for high-order mesh generation typically output meshes with same polynomial order for all elements. However, high order elements away from curvilinear boundaries or interfaces increase the computational cost of the simulation without increasing geometric accuracy. In prior work, we have presented one such approach for generating body-fitted uniform-order meshes that takes a given mesh and morphs it to align with the surface of interest prescribed as the zero isocontour of a level-set function. We extend this method to generate mixed-order meshes such that curved surfaces of the domain are discretized with high-order elements, while low-order elements are used elsewhere. Numerical experiments demonstrate the robustness of the approach and show that it can be used to generate mixed-order meshes that are much more efficient than high uniform-order meshes. The proposed approach is purely algebraic, and extends to different types of elements (quadrilaterals/triangles/tetrahedron/hexahedra) in two- and three-dimensions.

The Lawrence Livermore National Laboratory (LLNL) will soon have in place the El Capitan exascale supercomputer, based on advanced micro devices (AMD) graphics processing units (GPUs). As part of a multiyear effort under the National Nuclear Security Administration (NNSA) Advanced Simulation and Computing (ASC) program, we have been developing MARBL, a next generation, performance portable multiphysics application based on high-order finite elements. In previous years, we successfully ported the Arbitrary Lagrangian-Eulerian (ALE), multimaterial, compressible flow capabilities of MARBL to NVIDIA GPUs as described in Vargas et al. (2022, "Matrix-Free Approaches for GPU Acceleration of a High-Order Finite Element Hydrodynamics Application Using MFEM, Umpire, and RAJA," Int. J. High Perform. Comput. Appl., 36(4), pp. 492-509). In this paper, we describe our ongoing effort in extending MARBL's GPU capabilities with additional physics, including multigroup radiation diffusion and thermonuclear burn for high energy density physics (HEDP) and fusion modeling. We also describe how our portability abstraction approach based on the RAJA Portability Suite and the MFEM finite element discretization library has enabled us to achieve high performance on AMD based GPUs with minimal effort in hardware-specific porting. Throughout this work, we highlight numerical and algorithmic developments that were required to achieve GPU performance.

The MFEM (Modular Finite Element Methods) library is a high-performance C++ library for finite element discretizations. MFEM supports numerous types of finite element methods and is the discretization engine powering many computational physics and engineering applications across a number of domains. This paper describes some of the recent research and development in MFEM, focusing on performance portability across leadership-class supercomputing facilities, including exascale supercomputers, as well as new capabilities and functionality, enabling a wider range of applications. Much of this work was undertaken as part of the Department of Energy's Exascale Computing Project (ECP) in collaboration with the Center for Efficient Exascale Discretizations (CEED).

Mesh optimization metrics of type Volume+Shape (VS) are critical in controlling local volume, skew, and aspect ratio in computational meshes. Such metrics can be viewed as being intermediate between pure shape metrics and pure volume metrics. In most applications using VS metrics one wants the optimal mesh to display a good balance between shape and volume characteristics. Many existing VS metrics are shape-dominated or volume-dominated, meaning that they do not give good balance between shape and volume. To achieve balance, some of the existing VS metrics contain a user parameter to adjust the balance in one direction or the other. Unfortunately this parameter is currently determined by trial and error because the parameter is not intuitively linked to a definition of balance. In this work we study the asymptotic properties of different compound metrics and find the ones that provide good balance between shape and volume. This asymptotic approach is motivated, presented, and tested by numerical experiments. The experiments confirm the expected behavior of the metrics and yields volume-shape balance in the optimized mesh.

We propose a new Nitsche-type approach for weak enforcement of normal velocity boundary conditions for a Lagrangian discretization of the compressible shock-hydrodynamics equations using high-order finite elements on curved boundaries. Specifically, the variational formulation is appropriately modified to enforce free-slip wall boundary conditions, without perturbing the structure of the function spaces used to represent the solution, with a considerable simplification with respect to traditional approaches. Total energy is conserved and the resulting mass matrices are constant in time. The robustness and accuracy of the proposed method are validated with an extensive set of tests involving nontrivial curved boundaries.

We propose a method that morphs high-orger meshes such that their boundaries and interfaces coincide/align with implicitly defined geometries. Our focus is particularly on the case when the target surface is prescribed as the zero isocontour of a smooth discrete function. Common examples of this scenario include using level set functions to represent material interfaces in multimaterial configurations, and evolving geometries in shape and topology optimization. The proposed method formulates the mesh optimization problem as a variational minimization of the sum of a chosen mesh-quality metric using the Target-Matrix Optimization Paradigm (TMOP) and a penalty term that weakly forces the selected faces of the mesh to align with the target surface. The distinct features of the method are use of a source mesh to represent the level set function with sufficient accuracy, and adaptive strategies for setting the penalization weight and selecting the faces of the mesh to be fit to the target isocontour of the level set field. We demonstrate that the proposed method is robust for generating boundary- and interface-fitted meshes for curvilinear domains using different element types in 2D and 3D.

In this paper we present a new GPU-oriented mesh optimization method based on high-order finite elements. Our approach relies on node movement with fixed topology, through the Target-Matrix Optimization Paradigm (TMOP) and uses a global nonlinear solve over the whole computational mesh, i.e., all mesh nodes are moved together. A key property of the method is that the mesh optimization process is recast in terms of finite element operations, which allows us to utilize recent advances in the field of GPU-accelerated high-order finite element algorithms. For example, we reduce data motion by using tensor factorization and matrix-free methods, which have superior performance characteristics compared to traditional full finite element matrix assembly and offer advantages for GPU-based HPC hardware. We describe the major mathematical components of the method along with their efficient GPU-oriented implementation. In addition, we propose an easily reproducible mesh optimization test that can serve as a performance benchmark for the mesh optimization community.

With the introduction of advanced heterogeneous computing architectures based on GPU accelerators, large-scale production codes have had to rethink their numerical algorithms and incorporate new programming models and memory management strategies in order to run efficiently on the latest supercomputers. In this work we discuss our co-design strategy to address these challenges and achieve performance and portability with MARBL, a next-generation multi-physics code in development at Lawrence Livermore National Laboratory. We present a two-fold approach, wherein new hardware is used to motivate both new algorithms and new abstraction layers, resulting in a single source application code suitable for a variety of platforms. Focusing on MARBL’s ALE hydrodynamics package, we demonstrate scalability on different platforms and highlight that many of our innovations have been contributed back to open-source software libraries, such as MFEM (finite element algorithms) and RAJA (kernel abstractions).

We propose a method for implicit high-order meshing that aligns easy-to-generate meshes with the boundaries and interfaces of the domain of interest. Our focus is particularly on the case when the target surface is prescribed as the zero isocontour of a smooth discrete function. Common examples of this scenario include using level set functions to represent material interfaces in multimaterial configurations, and evolving geometries in shape and topology optimization. The proposed method formulates the mesh optimization problem as a variational minimization of the sum of a chosen mesh-quality metric using the Target-Matrix Optimization Paradigm (TMOP) and a penalty term that weakly forces the selected faces of the mesh to align with the target surface. The distinct features of the method are use of a source mesh to represent the level set function with sufficient accuracy, and adaptive strategies for setting the penalization weight and selecting the faces of the mesh to be fit to the target isocontour of the level set field. We demonstrate that the proposed method is robust for generating boundary- and interface-fitted meshes for curvilinear domains using different element types in 2D and 3D.

Large-scale finite element simulations of complex physical systems governed by partial differential equations (PDE) crucially depend on adaptive mesh refinement (AMR) to allocate computational budget to regions where higher resolution is required. Existing scalable AMR methods make heuristic refinement decisions based on instantaneous error estimation and thus do not aim for long-term optimality over an entire simulation. We propose a novel formulation of AMR as a Markov decision process and apply deep reinforcement learning (RL) to train refinement policies directly from simulation. AMR poses a new problem for RL as both the state dimension and available action set changes at every step, which we solve by proposing new policy architectures with differing generality and inductive bias. The model sizes of these policy architectures are independent of the mesh size and hence can be deployed on larger simulations than those used at train time. We demonstrate in comprehensive experiments on static function estimation and time-dependent equations that RL policies can be trained on problems without using ground truth solutions, are competitive with a widely-used error estimator, and generalize to larger, more complex, and unseen test problems.

We propose a new approach for controlling the characteristics of certain mesh faces during optimization of high-order curved meshes. The practical goals are tangential relaxation along initially aligned curved boundaries and internal surfaces, and mesh fitting to initially non-aligned surfaces. The distinct feature of the method is that it utilizes discrete finite element functions (for example level set functions) to define implicit surfaces, which are used to adapt the positions of certain mesh nodes. The algorithm does not require CAD descriptions or analytic parametrizations, and can be beneficial in computations with dynamically changing geometry, for example shape optimization and moving mesh multimaterial simulations. The main advantage of this approach is that it completely avoids geometric operations (e.g., surface projections), and all calculations can be performed through finite element operations.

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of floating point operations to energy intensive data movement. One of the few viable approaches to achieve high efficiency in the area of PDE discretizations on unstructured grids is to use matrix-free/partially assembled high-order finite element methods, since these methods can increase the accuracy and/or lower the computational time due to reduced data motion. In this paper we provide an overview of the research and development activities in the Center for Efficient Exascale Discretizations (CEED), a co-design center in the Exascale Computing Project that is focused on the development of next-generation discretization software and algorithms to enable a wide range of finite element applications to run efficiently on future hardware. CEED is a research partnership involving more than 30 computational scientists from two US national labs and five universities, including members of the Nek5000, MFEM, MAGMA and PETSc projects. We discuss the CEED co-design activities based on targeted benchmarks, miniapps and discretization libraries and our work on performance optimizations for large-scale GPU architectures. We also provide a broad overview of research and development activities in areas such as unstructured adaptive mesh refinement algorithms, matrix-free linear solvers, high-order data visualization, and list examples of collaborations with several ECP and external applications.