Specific "scientific" data structures, and their processing

Programming physicists use, as all programmers, arrays, lists, tuples, records, etc., and this requires some change in their thought patterns while converting their formulae into some code, since the "data structures" operated upon, while elaborating some theory and its consequences, are rather: power series and Pad\'e approximants, differential forms and other instances of differential algebras, functionals (for the variational calculus), trajectories (solutions of differential equations), Young diagrams and Feynman graphs, etc. Such data is often used in a [semi-]numerical setting, not necessarily "symbolic", appropriate for the computer algebra packages. Modules adapted to such data may be "just libraries", but often they become specific, embedded sub-languages, typically mapped into object-oriented frameworks, with overloaded mathematical operations. Here we present a functional approach to this philosophy. We show how the usage of Haskell datatypes and - fundamental for our tutorial - the application of lazy evaluation makes it possible to operate upon such data (in particular: the "infinite" sequences) in a natural and comfortable manner.Comment: In Proceedings DSL 2011, arXiv:1109.032

Automatic implementation of material laws: Jacobian calculation in a finite element code with TAPENADE

In an effort to increase the versatility of finite element codes, we explore the possibility of automatically creating the Jacobian matrix necessary for the gradient-based solution of nonlinear systems of equations. Particularly, we aim to assess the feasibility of employing the automatic differentiation tool TAPENADE for this purpose on a large Fortran codebase that is the result of many years of continuous development. As a starting point we will describe the special structure of finite element codes and the implications that this code design carries for an efficient calculation of the Jacobian matrix. We will also propose a first approach towards improving the efficiency of such a method. Finally, we will present a functioning method for the automatic implementation of the Jacobian calculation in a finite element software, but will also point out important shortcomings that will have to be addressed in the future.Comment: 17 pages, 9 figure

Performance Modeling and Prediction for the Scalable Solution of Partial Differential Equations on Unstructured Grids

This dissertation studies the sources of poor performance in scientific computing codes based on partial differential equations (PDEs), which typically perform at a computational rate well below other scientific simulations (e.g., those with dense linear algebra or N-body kernels) on modern architectures with deep memory hierarchies. We identify that the primary factors responsible for this relatively poor performance are: insufficient available memory bandwidth, low ratio of work to data size (good algorithmic efficiency), and nonscaling cost of synchronization and gather/scatter operations (for a fixed problem size scaling). This dissertation also illustrates how to reuse the legacy scientific and engineering software within a library framework. Specifically, a three-dimensional unstructured grid incompressible Euler code from NASA has been parallelized with the Portable Extensible Toolkit for Scientific Computing (PETSc) library for distributed memory architectures. Using this newly instrumented code (called PETSc-FUN3D) as an example of a typical PDE solver, we demonstrate some strategies that are effective in tolerating the latencies arising from the hierarchical memory system and the network. Even on a single processor from each of the major contemporary architectural families, the PETSc-FUN3D code runs from 2.5 to 7.5 times faster than the legacy code on a medium-sized data set (with approximately 105 degrees of freedom). The major source of performance improvement is the increased locality in data reference patterns achieved through blocking, interlacing, and edge reordering. To explain these performance gains, we provide simple performance models based on memory bandwidth and instruction issue rates. Experimental evidence, in terms of translation lookaside buffer (TLB) and data cache miss rates, achieved memory bandwidth, and graduated floating point instructions per memory reference, is provided through accurate measurements with hardware counters. The performance models and experimental results motivate algorithmic and software practices that lead to improvements in both parallel scalability and per-node performance. We identify the bottlenecks to scalability (algorithmic as well as implementation) for a fixed-size problem when the number of processors grows to several thousands (the expected level of concurrency on terascale architectures). We also evaluate the hybrid programming model (mixed distributed/shared) from a performance standpoint

Book of Abstracts of the Sixth SIAM Workshop on Combinatorial Scientific Computing

Book of Abstracts of CSC14 edited by Bora UçarInternational audienceThe Sixth SIAM Workshop on Combinatorial Scientific Computing, CSC14, was organized at the Ecole Normale Supérieure de Lyon, France on 21st to 23rd July, 2014. This two and a half day event marked the sixth in a series that started ten years ago in San Francisco, USA. The CSC14 Workshop's focus was on combinatorial mathematics and algorithms in high performance computing, broadly interpreted. The workshop featured three invited talks, 27 contributed talks and eight poster presentations. All three invited talks were focused on two interesting fields of research specifically: randomized algorithms for numerical linear algebra and network analysis. The contributed talks and the posters targeted modeling, analysis, bisection, clustering, and partitioning of graphs, applied in the context of networks, sparse matrix factorizations, iterative solvers, fast multi-pole methods, automatic differentiation, high-performance computing, and linear programming. The workshop was held at the premises of the LIP laboratory of ENS Lyon and was generously supported by the LABEX MILYON (ANR-10-LABX-0070, Université de Lyon, within the program ''Investissements d'Avenir'' ANR-11-IDEX-0007 operated by the French National Research Agency), and by SIAM

Multilevel Artificial Neural Network Training for Spatially Correlated Learning

Multigrid modeling algorithms are a technique used to accelerate relaxation models running on a hierarchy of similar graphlike structures. We introduce and demonstrate a new method for training neural networks which uses multilevel methods. Using an objective function derived from a graph-distance metric, we perform orthogonally-constrained optimization to find optimal prolongation and restriction maps between graphs. We compare and contrast several methods for performing this numerical optimization, and additionally present some new theoretical results on upper bounds of this type of objective function. Once calculated, these optimal maps between graphs form the core of Multiscale Artificial Neural Network (MsANN) training, a new procedure we present which simultaneously trains a hierarchy of neural network models of varying spatial resolution. Parameter information is passed between members of this hierarchy according to standard coarsening and refinement schedules from the multiscale modelling literature. In our machine learning experiments, these models are able to learn faster than default training, achieving a comparable level of error in an order of magnitude fewer training examples.Comment: Manuscript (24 pages) and Supplementary Material (4 pages). Updated January 2019 to reflect new formulation of MsANN structure and new training procedur

Application of Modern Fortran to Spacecraft Trajectory Design and Optimization

In this paper, applications of the modern Fortran programming language to the field of spacecraft trajectory optimization and design are examined. Modern object-oriented Fortran has many advantages for scientific programming, although many legacy Fortran aerospace codes have not been upgraded to use the newer standards (or have been rewritten in other languages perceived to be more modern). NASA's Copernicus spacecraft trajectory optimization program, originally a combination of Fortran 77 and Fortran 95, has attempted to keep up with modern standards and makes significant use of the new language features. Various algorithms and methods are presented from trajectory tools such as Copernicus, as well as modern Fortran open source libraries and other projects