Finite Element Simulation of Dense Wire Packings

A finite element program is presented to simulate the process of packing and coiling elastic wires in two- and three-dimensional confining cavities. The wire is represented by third order beam elements and embedded into a corotational formulation to capture the geometric nonlinearity resulting from large rotations and deformations. The hyperbolic equations of motion are integrated in time using two different integration methods from the Newmark family: an implicit iterative Newton-Raphson line search solver, and an explicit predictor-corrector scheme, both with adaptive time stepping. These two approaches reveal fundamentally different suitability for the problem of strongly self-interacting bodies found in densely packed cavities. Generalizing the spherical confinement symmetry investigated in recent studies, the packing of a wire in hard ellipsoidal cavities is simulated in the frictionless elastic limit. Evidence is given that packings in oblate spheroids and scalene ellipsoids are energetically preferred to spheres.Comment: 17 pages, 7 figures, 1 tabl

A Note on Solving Problem 7 of the SIAM 100-Digit Challenge Using C-XSC

C-XSC is a powerful C++ class library which simplifies the development of selfverifying numerical software. But C-XSC is not only a development tool, it also provides a lot of predefined highly accurate routines to compute reliable bounds for the solution to standard numerical problems. In this note we discuss the usage of a reliable linear system solver to compute the solution of problem 7 of the SIAM 100-digit challenge. To get the result we have to solve a 20 000 × 20 000 system of linear equations using interval computations. To perform this task we run our software on the advanced Linux cluster engine ALiCEnext located at the University of Wuppertal and on the high performance computer HP XC6000 at the computing center of the University of Karlsruhe. The main purpose of this note is to demonstrate the power/weakness of our approach to solve linear interval systems with a large dense system matrix using C-XSC and to get feedback from other research groups all over the world concerned with the topic described. We are very much interested to see comparisons concerning different methods/algorithms, timings, memory consumptions, and different hardware/software environments. It should be easy to adapt our main routine (see Section 3 below) to other programming languages, and different computing environments. Changing just one variable allows the generation of arbitrary large system matrices making it easy to do sound (reproducible and comparable) timings and to check for the largest possible system size that can be handled successfully by a specific package/environment

Block Iterative Eigensolvers for Sequences of Correlated Eigenvalue Problems

In Density Functional Theory simulations based on the LAPW method, each self-consistent field cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-space methods, eigenpairs solving for problems at distinct cycles have either been believed to be independent or at most very loosely connected. In a recent study [7], it was demonstrated that, contrary to belief, successive eigenproblems in a sequence are strongly correlated with one another. In particular, by monitoring the subspace angles between eigenvectors of successive eigenproblems, it was shown that these angles decrease noticeably after the first few iterations and become close to collinear. This last result suggests that we can manipulate the eigenvectors, solving for a specific eigenproblem in a sequence, as an approximate solution for the following eigenproblem. In this work we present results that are in line with this intuition. We provide numerical examples where opportunely selected block iterative eigensolvers benefit from the reuse of eigenvectors by achieving a substantial speed-up. The results presented will eventually open the way to a widespread use of block iterative eigensolvers in ab initio electronic structure codes based on the LAPW approach.Comment: 12 Pages, 5 figures. Accepted for publication on Computer Physics Communication