Software for Exascale Computing - SPPEXA 2016-2019

This open access book summarizes the research done and results obtained in the second funding phase of the Priority Program 1648 "Software for Exascale Computing" (SPPEXA) of the German Research Foundation (DFG) presented at the SPPEXA Symposium in Dresden during October 21-23, 2019. In that respect, it both represents a continuation of Vol. 113 in Springer’s series Lecture Notes in Computational Science and Engineering, the corresponding report of SPPEXA’s first funding phase, and provides an overview of SPPEXA’s contributions towards exascale computing in today's sumpercomputer technology. The individual chapters address one or more of the research directions (1) computational algorithms, (2) system software, (3) application software, (4) data management and exploration, (5) programming, and (6) software tools. The book has an interdisciplinary appeal: scholars from computational sub-fields in computer science, mathematics, physics, or engineering will find it of particular interest

Integrated structural analysis using isogeometric finite element methods

The gradual digitization in the architecture, engineering, and construction industry over the past fifty years led to an extremely heterogeneous software environment, which today is embodied by the multitude of different digital tools and proprietary data formats used by the many specialists contributing to the design process in a construction project. Though these projects become increasingly complex, the demands on financial efficiency and the completion within a tight schedule grow at the same time. The digital collaboration of project partners has been identified as one key issue in successfully dealing with these challenges. Yet currently, the numerous software applications and their respective individual views on the design process severely impede that collaboration. An approach to establish a unified basis for the digital collaboration, regardless of the existing software heterogeneity, is a comprehensive digital building model contributed to by all projects partners. This type of data management known as building information modeling (BIM) has many benefits, yet its adoption is associated with many difficulties and thus, proceeds only slowly. One aspect in the field of conflicting requirements on such a digital model is the cooperation of architects and structural engineers. Traditionally, these two disciplines use different abstractions of reality for their models that in consequence lead to incompatible digital representations thereof. The onset of isogeometric analysis (IGA) promised to ease the discrepancy in design and analysis model representations. Yet, that initial focus quickly shifted towards using these methods as a more powerful basis for numerical simulations. Furthermore, the isogeometric representation alone is not capable of solving the model abstraction problem. It is thus the intention of this work to contribute to an improved digital collaboration of architects and engineers by exploring an integrated analysis approach on the basis of an unified digital model and solid geometry expressed by splines. In the course of this work, an analysis framework is developed that utilizes such models to automatically conduct numerical simulations commonly required in construction projects. In essence, this allows to retrieve structural analysis results from BIM models in a fast and simple manner, thereby facilitating rapid design iterations and profound design feedback. The BIM implementation Industry Foundation Classes (IFC) is reviewed with regard to its capabilities of representing the unified model. The current IFC schema strongly supports the use of redundant model data, a major pitfall in digital collaboration. Additionally, it does not allow to describe the geometry by volumetric splines. As the pursued approach builds upon a unique model for both, architectural and structural design, and furthermore requires solid geometry, necessary schema modifications are suggested. Structural entities are modeled by volumetric NURBS patches, each of which constitutes an individual subdomain that, with regard to the analysis, is incompatible with the remaining full model. The resulting consequences for numerical simulation are elaborated in this work. The individual subdomains have to be weakly coupled, for which the mortar method is used. Different approaches to discretize the interface traction fields are implemented and their respective impact on the analysis results is evaluated. All necessary coupling conditions are automatically derived from the related geometry model. The weak coupling procedure leads to a linear system of equations in saddle point form, which, owed to the volumetric modeling, is large in size and, the associated coefficient matrix has, due to the use of higher degree basis functions, a high bandwidth. The peculiarities of the system require adapted solution methods that generally cause higher numerical costs than the standard procedures for symmetric, positive-definite systems do. Different methods to solve the specific system are investigated and an efficient parallel algorithm is finally proposed. When the structural analysis model is derived from the unified model in the BIM data, it does in general initially not meet the requirements on the discretization that are necessary to obtain sufficiently accurate analysis results. The consequently necessary patch refinements must be controlled automatically to allowfor an entirely automatic analysis procedure. For that purpose, an empirical refinement scheme based on the geometrical and possibly mechanical properties of the specific entities is proposed. The level of refinement may be selectively manipulated by the structural engineer in charge. Furthermore, a Zienkiewicz-Zhu type error estimator is adapted for the use with isogeometric analysis results. It is shown that also this estimator can be used to steer an adaptive refinement procedure

Feasible Form Parameter Design of Complex Ship Hull Form Geometry

This thesis introduces a new methodology for robust form parameter design of complex hull form geometry via constraint programming, automatic differentiation, interval arithmetic, and truncated hierarchical B- splines. To date, there has been no clearly stated methodology for assuring consistency of general (equality and inequality) constraints across an entire geometric form parameter ship hull design space. In contrast, the method to be given here can be used to produce guaranteed narrowing of the design space, such that infeasible portions are eliminated. Furthermore, we can guarantee that any set of form parameters generated by our method will be self consistent. It is for this reason that we use the title feasible form parameter design. In form parameter design, a design space is represented by a tuple of design parameters which are extended in each design space dimension. In this representation, a single feasible design is a consistent set of real valued parameters, one for every component of the design space tuple. Using the methodology to be given here, we pick out designs which consist of consistent parameters, narrowed to any desired precision up to that of the machine, even for equality constraints. Furthermore, the method is developed to enable the generation of complex hull forms using an extension of the basic rules idea to allow for automated generation of rules networks, plus the use of the truncated hierarchical B-splines, a wavelet-adaptive extension of standard B-splines and hierarchical B-splines. The adaptive resolution methods are employed in order to allow an automated program the freedom to generate complex B-spline representations of the geometry in a robust manner across multiple levels of detail. Thus two complementary objectives are pursued: ensuring feasible starting sets of form parameters, and enabling the generation of complex hull form geometry

Code Generation for High Performance PDE Solvers on Modern Architectures

Numerical simulation with partial differential equations is an important discipline in high performance computing. Notable application areas include geosciences, fluid dynamics, solid mechanics and electromagnetics. Recent hardware developments have made it increasingly hard to achieve very good performance. This is both due to a lack of numerical algorithms suited for the hardware and efficient implementations of these algorithms not being available. Modern CPUs require a sufficiently high arithmetic intensity in order to unfold their full potential. In this thesis, we use a numerical scheme that is well-suited for this scenario: The Discontinuous Galerkin Finite Element Method on cuboid meshes can be implemented with optimal complexity exploiting the tensor product structure of basis functions and quadrature formulae using a technique called sum factorization. A matrix-free implementation of this scheme significantly lowers the memory footprint of the method and delivers a fully compute-bound algorithm. An efficient implementation of this scheme for a modern CPU requires maximum use of the processor’s SIMD units. General purpose compilers are not capable of autovectorizing traditional PDE simulation codes, requiring high performance implementations to explicitly spell out SIMD instructions. With the SIMD width increasing in the last years (reaching its current peak at 512 bits in the Intel Skylake architecture) and programming languages not providing tools to directly target SIMD units, such code suffers from a performance portability issue. This work proposes generative programming as a solution to this issue. To this end, we develop a toolchain that translates a PDE problem expressed in a domain specific language into a piece of machine-dependent, optimized C++ code. This toolchain is embedded into the existing user workflow of the DUNE project, an open source framework for the numerical solution of PDEs. Compared to other such toolchains, special emphasis is put on an intermediate representation that enables performance-oriented transformations. Furthermore, this thesis defines a new class of SIMD vectorization strategies that operate on batches of subkernels within one integration kernel. The space of these vectorization strategies is explored systematically from within the code generator in an autotuning procedure. We demonstrate the performance of our vectorization strategies and their implementation by providing measurements on the Intel Haswell and Intel Skylake architectures. We present numbers for the diffusion-reaction equation, the Stokes equations and Maxwell’s equations, achieving up to 40% of the machine’s theoretical floating point performance for an application of the DG operator