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Eike H. Müller

Publications and source records attributed to Eike H. Müller.

15 recordsLinked to original sources

Multigrid Monte Carlo Revisited: Theory and Bayesian Inference

Gaussian random fields play an important role in many areas of science and engineering. In practice, they are often simulated by sampling from a high-dimensional multivariate normal distribution, which arises from the discretisation of a suitable precision operator. Existing methods such as Cholesky factorization and Gibbs sampling become prohibitively expensive on fine meshes due to their high computational cost. In this work, we revisit the Multigrid Monte Carlo (MGMC) algorithm developed by Goodman & Sokal (Physical Review D 40.6, 1989) in the quantum physics context. While the authors of this paper conclude that MGMC does not overcome critical slowing down in simulations of field theories near phase transitions, we demonstrate here that it has the potential to significantly accelerate sampling in spatial statistics. The class of Gaussian Random Fields we consider includes those with Matérn covariance, but is more general in that it also allows for non-stationary covariance functions. To show that MGMC can overcome the limitation of existing methods, we establish a grid-size-independent convergence theory based on the link between linear solvers and samplers for multivariate normal distributions, drawing on standard multigrid convergence arguments. We then apply this theory to linear Bayesian inverse problems. This application is achieved by extending the standard multigrid theory to operators with a low-rank perturbation. Moreover, we develop a novel bespoke random smoother which takes care of the low-rank updates that arise in constructing posterior moments. In particular, we prove that Multigrid Monte Carlo is algorithmically optimal in the limit of the grid-size going to zero. Numerical results support our theory, demonstrating that Multigrid Monte Carlo can be significantly more efficient than alternative methods when applied in a Bayesian setting.

math.NA↗

Implementation techniques for multigrid solvers for high-order Discontinuous Galerkin methods

Matrix-free geometric multigrid solvers for elliptic PDEs that have been discretised with Higher-order Discontinuous Galerkin (DG) methods are ideally suited to exploit state-of-the-art computer architectures. Higher polynomial degrees offer exponential convergence, while the workload fits to vector units, is straightforward to parallelise, and exhibits high arithmetic intensity. Yet, DG methods such as the interior penalty DG discreisation do not magically guarantee high performance: they require non-local memory access due to coupling between neighbouring cells and break down into compute steps of widely varying costs and compute character. We address these limitations by developing efficient execution strategies for $hp$-multigrid. Separating cell- and facet-operations by introducing auxiliary facet variables localizes data access, reduces the need for frequent synchronization, and enables overlap of computation and communication. Loop fusion results in a single-touch scheme which reads (cell) data only once per smoothing step. We interpret the resulting execution strategies in the context of a task formalism, which exposes additional concurreny. The target audience of this paper are practitioners in Scientific Computing who are not necessarily experts on multigrid or familiar with sophisticated discretisation techniques. By discussing implementation techniques for a powerful solver algorithm we aim to make it accessible to the wider community.

math.NA↗

Improving Met Office Weather and Climate Forecasts with Bespoke Multigrid Solvers

At the heart of the Met Office climate and weather forecasting capabilities lies a sophisticated numerical model which solves the equations of large-scale atmospheric flow. Since this model uses semi-implicit time-stepping, it requires the repeated solution of a large sparse system of linear equations with hundreds of millions of unknowns. This is one of the computational bottlenecks of operational forecasts and efficient numerical algorithms are crucial to ensure optimal performance. We developed and implemented a bespoke multigrid solver to address this challenge. Our solver reduces the time for solving the linear system by a factor two, compared to the previously used BiCGStab method. This leads to significant improvements of overall model performance: global forecasts can be produced 10%-15% faster. Multigrid also avoids stagnating convergence of the iterative scheme in single precision. By allowing better utilisation of computational resources, our work has led to estimated annual cost savings of GBP 300k for the Met Office.

physics.comp-ph↗

Hybridised multigrid preconditioners for a compatible finite element dynamical core

Compatible finite element discretisations for the atmospheric equations of motion have recently attracted considerable interest. Semi-implicit timestepping methods require the repeated solution of a large saddle-point system of linear equations. Preconditioning this system is challenging since the velocity mass matrix is non-diagonal, leading to a dense Schur complement. Hybridisable discretisations overcome this issue: weakly enforcing continuity of the velocity field with Lagrange multipliers leads to a sparse system of equations, which has a similar structure to the pressure Schur complement in traditional approaches. We describe how the hybridised sparse system can be preconditioned with a non-nested two-level preconditioner. To solve the coarse system, we use the multigrid pressure solver that is employed in the approximate Schur complement method previously proposed by the some of the authors. Our approach significantly reduces the number of solver iterations. The method shows excellent performance and scales to large numbers of cores in the Met Office next-generation climate- and weather prediction model LFRic.

physics.comp-ph↗

Multigrid preconditioners for the hybridized Discontinuous Galerkin discretisation of the shallow water equations

Numerical climate- and weather-prediction requires the fast solution of the equations of fluid dynamics. Discontinuous Galerkin (DG) discretisations have several advantageous properties. They can be used for arbitrary domains and support a structured data layout, which is important on modern chip architectures. For smooth solutions, higher order approximations can be particularly efficient since errors decrease exponentially in the polynomial degree. Due to the wide separation of timescales in atmospheric dynamics, semi-implicit time integrators are highly efficient, since the implicit treatment of fast waves avoids tight constraints on the time step size, and can therefore improve overall efficiency. However, if implicit-explicit (IMEX) integrators are used, a large linear system of equations has to be solved in every time step. A particular problem for DG discretisations of velocity-pressure systems is that the normal Schur-complement reduction to an elliptic system for the pressure is not possible since the numerical fluxes introduce artificial diffusion terms. For the shallow water equations, which form an important model system, hybridised DG methods have been shown to overcome this issue. However, no attention has been paid to the efficient solution of the resulting linear system of equations. In this paper we address this issue and show that the elliptic system for the flux unknowns can be solved efficiently with a non-nested multigrid algorithm. The method is implemented in the Firedrake library and we demonstrate the excellent performance of the algorithm both for an idealised stationary flow problem in a flat domain and for non-stationary setups in spherical geometry from the Williamson et al. testsuite. In the latter case the performance of our bespoke multigrid preconditioner (although itself not highly optimised) is comparable to that of a highly optimised direct solver.

physics.comp-ph↗

Wavenumber-explicit analysis for the Helmholtz $h$-BEM: error estimates and iteration counts for the Dirichlet problem

We consider solving the exterior Dirichlet problem for the Helmholtz equation with the $h$-version of the boundary element method (BEM) using the standard second-kind combined-field integral equations. We prove a new, sharp bound on how the number of GMRES iterations must grow with the wavenumber $k$ to have the error in the iterative solution bounded independently of $k$ as $k\rightarrow \infty$ when the boundary of the obstacle is analytic and has strictly positive curvature. To our knowledge, this result is the first-ever sharp bound on how the number of GMRES iterations depends on the wavenumber for an integral equation used to solve a scattering problem. We also prove new bounds on how $h$ must decrease with $k$ to maintain $k$-independent quasi-optimality of the Galerkin solutions as $k \rightarrow \infty$ when the obstacle is nontrapping.

math.NA↗

A Domain Specific Language for Performance Portable Molecular Dynamics Algorithms

Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be experts both in their own domain (physics/chemistry/biology) and specialists in the low level parallelisation and optimisation of their codes. To address this challenge, we describe a "Separation of Concerns" approach for the development of parallel and optimised MD codes: the science specialist writes code at a high abstraction level in a domain specific language (DSL), which is then translated into efficient computer code by a scientific programmer. In a related context, an abstraction for the solution of partial differential equations with grid based methods has recently been implemented in the (Py)OP2 library. Inspired by this approach, we develop a Python code generation system for molecular dynamics simulations on different parallel architectures, including massively parallel distributed memory systems and GPUs. We demonstrate the efficiency of the auto-generated code by studying its performance and scalability on different hardware and compare it to other state-of-the-art simulation packages. With growing data volumes the extraction of physically meaningful information from the simulation becomes increasingly challenging and requires equally efficient implementations. A particular advantage of our approach is the easy expression of such analysis algorithms. We consider two popular methods for deducing the crystalline structure of a material from the local environment of each atom, show how they can be expressed in our abstraction and implement them in the code generation framework.

cs.DC↗

Multilevel Monte Carlo and Improved Timestepping Methods in Atmospheric Dispersion Modelling

A common way to simulate the transport and spread of pollutants in the atmosphere is via stochastic Lagrangian dispersion models. Mathematically, these models describe turbulent transport processes with stochastic differential equations (SDEs). The computational bottleneck is the Monte Carlo algorithm, which simulates the motion of a large number of model particles in a turbulent velocity field; for each particle, a trajectory is calculated with a numerical timestepping method. Choosing an efficient numerical method is particularly important in operational emergency-response applications, such as tracking radioactive clouds from nuclear accidents or predicting the impact of volcanic ash clouds on international aviation, where accurate and timely predictions are essential. In this paper, we investigate the application of the Multilevel Monte Carlo (MLMC) method to simulate the propagation of particles in a representative one-dimensional dispersion scenario in the atmospheric boundary layer. MLMC can be shown to result in asymptotically superior computational complexity and reduced computational cost when compared to the Standard Monte Carlo (StMC) method, which is currently used in atmospheric dispersion modelling. To reduce the absolute cost of the method also in the non-asymptotic regime, it is equally important to choose the best possible numerical timestepping method on each level. To investigate this, we also compare the standard symplectic Euler method, which is used in many operational models, with two improved timestepping algorithms based on SDE splitting methods.

math.NA↗

Long range forces in a performance portable Molecular Dynamics framework

Molecular Dynamics (MD) codes predict the fundamental properties of matter by following the trajectories of a collection of interacting model particles. To exploit diverse modern manycore hardware, efficient codes must use all available parallelism. At the same time they need to be portable and easily extendible by the domain specialist (physicist/chemist) without detailed knowledge of this hardware. To address this challenge, we recently described a new Domain Specific Language (DSL) for the development of performance portable MD codes based on a "Separation of Concerns": a Python framework automatically generates efficient parallel code for a range of target architectures. Electrostatic interactions between charged particles are important in many physical systems and often dominate the runtime. Here we discuss the inclusion of long-range interaction algorithms in our code generation framework. These algorithms require global communications and careful consideration has to be given to any impact on parallel scalability. We implemented an Ewald summation algorithm for electrostatic forces, present scaling comparisons for different system sizes and compare to the performance of existing codes. We also report on further performance optimisations delivered with OpenMP shared memory parallelism.

cs.DC↗

A lattice calculation of B -> K(*) form factors

Lattice QCD can contribute to the search for new physics in b -> s decays by providing first-principle calculations of B -> K(*) form factors. Preliminary results are presented here which complement sum rule determinations by being done at large q^2 and which improve upon previous lattice calculations by working directly in the physical b sector on unquenched gauge field configurations.

hep-ph↗

Form factors for rare B decays: strategy, methodology, and numerical study

We investigate the combined use of moving NRQCD and stochastic sources in lattice calculations of form factors describing rare B and B_s decays. Moving NRQCD leads to a reduction of discretisation errors compared to standard NRQCD. Stochastic sources are tested for reduction of statistical errors.

hep-lat↗

Radiative corrections to the m(oving)NRQCD action and heavy-light operators

Rare decays of B mesons, such as B \to K^*γand B\to K^{(*)}\ell^+\ell^- are loop suppressed in the Standard Model and sensitive to new physics. The final state meson in heavy-light decays at large recoil has sizeable momentum in the rest frame of the decaying meson. To reduce the resulting discretization errors we formulate the nonrelativistic heavy quark action in a moving frame. We discuss the perturbative renormalization of the leading order heavy-light operators in the resulting theory which is known as m(oving)NRQCD. We also present radiative corrections to the NRQCD action computed using automated lattice perturbation theory. By combining this technique with high-beta simulations in the weak coupling regime of the theory higher order loop corrections can be calculated very efficiently.

hep-lat↗

Rare B decays with moving NRQCD and improved staggered quarks

We calculate form factors relevant for rare B decays using moving-NRQCD for the b quark and the AsqTad action for the light quarks. Moving NRQCD allows us to work directly with the physical b quark mass and go to higher recoil momentum compared to standard NRQCD. Here, we show first results for the matrix elements and the operator matching coefficients. Some difficulties and possible ways of improvement are discussed.

hep-lat↗

T-odd correlations in radiative K_l3^+ decays and chiral perturbation theory

The charged kaon decay channel K_l3gamma^+ allows for studies of direct CP violation, possibly due to non-standard mechanisms, with the help of T-odd correlation variables. In order to be able to extract a CP-violating signal from experiment, it is necessary to understand all possible standard model phases that also produce T-odd asymmetries. We complement earlier studies by considering strong interaction phases in hadronic structure functions that appear at higher orders in chiral perturbation theory, and compare our findings to other potential sources of asymmetries.

hep-ph↗

Aspects of radiative K^+_e3 decays

We re-investigate the radiative charged kaon decay K+- --> pi0 e+- nu_e gamma in chiral perturbation theory, merging the chiral expansion with Low's theorem. We thoroughly analyze the precision of the predicted branching ratio relative to the non-radiative decay channel. Structure dependent terms and their impact on differential decay distributions are investigated in detail, and the possibility to see effects of the chiral anomaly in this decay channel is emphasized.

hep-ph↗