Balancing domain decomposition by constraints and perturbation

In this paper, we formulate and analyze a perturbed formulation of the balancing domain decomposition by constraints (BDDC) method. We prove that the perturbed BDDC has the same polylogarithmic bound for the condition number as the standard formulation. Two types of properly scaled zero-order perturbations are considered: one uses a mass matrix, and the other uses a Robin-type boundary condition, i.e, a mass matrix on the interface. With perturbation, the wellposedness of the local Neumann problems and the global coarse problem is automatically guaranteed, and coarse degrees of freedom can be defined only for convergence purposes but not well-posedness. This allows a much simpler implementation as no complicated corner selection algorithm is needed. Minimal coarse spaces using only face or edge constraints can also be considered. They are very useful in extreme scale calculations where the coarse problem is usually the bottleneck that can jeopardize scalability. The perturbation also adds extra robustness as the perturbed formulation works even when the constraints fail to eliminate a small number of subdomain rigid body modes from the standard BDDC space. This is extremely important when solving problems on unstructured meshes partitioned by automatic graph partitioners since arbitrary disconnected subdomains are possible. Numerical results are provided to support the theoretical findings.Peer ReviewedPostprint (published version

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach which is a combination of an heterogeneity sensitive spatial domain decomposition with an \textit{a priori} rearrangement of subdomain-walls. Within this approach, the theoretical modeling and scaling-laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. These two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase separated binary Lennard-Jones fluid.Comment: 14 pages, 12 figure

A Frugal FETI-DP and BDDC Coarse Space for Heterogeneous Problems

The convergence rate of domain decomposition methods is generally determined by the eigenvalues of the preconditioned system. For second-order elliptic partial differential equations, coefficient discontinuities with a large contrast can lead to a deterioration of the convergence rate. Only by implementing an appropriate coarse space or second level, a robust domain decomposition method can be obtained. In this article, a new frugal coarse space for FETI-DP (Finite Element Tearing and Interconnecting - Dual Primal) and BDDC (Balancing Domain Decomposition by Constraints) methods is presented, which has a lower set-up cost than competing adaptive coarse spaces. In particular, in contrast to adaptive coarse spaces, it does not require the solution of any local generalized eigenvalue problems. The approach considered here aims at a low-dimensional approximation of the adaptive coarse space by using appropriate weighted averages and is robust for a broad range of coefficient distributions for diffusion and elasticity problems. In this article, the robustness is heuristically justified as well as numerically shown for several coefficient distributions. The new coarse space is compared to adaptive coarse spaces, and parallel scalability up to 262,144 parallel cores for a parallel BDDC implementation with the new coarse space is shown. The superiority of the new coarse space over classic coarse spaces with respect to parallel weak scalability and time to solution is confirmed by numerical experiments

Large scale simulation of turbulence using a hybrid spectral/finite difference solver

Performing Direct Numerical Simulation (DNS) of turbulence on large-scale systems (offering more than 1024 cores) has become a challenge in high performance computing. The computer power increase allows now to solve flow problems on large grids (with close to 10^9 nodes). Moreover these large scale simulations can be performed on non-homogeneous turbulent flows. A reasonable amount of time is needed to converge statistics if the large grid size is combined with a large number of cores. To this end we developed a Navier-Stokes solver, dedicated to situations where only one direction is heterogeneous, and particularly suitable for massive parallel architecture. Based on an hybrid approach spectral/finite-difference, we use a volumetric decomposition of the domain to extend the FFTs computation to a large number of cores. Scalability tests using up to 32K cores as well as preliminary results of a full simulation are presented

A course space construction based on local Dirichlet-to-Neumann maps

Coarse-grid correction is a key ingredient of scalable domain decomposition methods. In this work we construct coarse-grid space using the low-frequency modes of the subdomain Dirichlet-to-Neumann maps and apply the obtained two-level preconditioners to the extended or the original linear system arising from an overlapping domain decomposition. Our method is suitable for parallel implementation, and its efficiency is demonstrated by numerical examples on problems with large heterogeneities for both manual and automatic partitionings