Computational Physics on Graphics Processing Units

The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing on classical molecular dynamics, and on quantum simulations for electronic structure calculations using the density functional theory, wave function techniques, and quantum field theory.Comment: Proceedings of the 11th International Conference, PARA 2012, Helsinki, Finland, June 10-13, 201

QCD simulations with staggered fermions on GPUs

We report on our implementation of the RHMC algorithm for the simulation of lattice QCD with two staggered flavors on Graphics Processing Units, using the NVIDIA CUDA programming language. The main feature of our code is that the GPU is not used just as an accelerator, but instead the whole Molecular Dynamics trajectory is performed on it. After pointing out the main bottlenecks and how to circumvent them, we discuss the obtained performances. We present some preliminary results regarding OpenCL and multiGPU extensions of our code and discuss future perspectives.Comment: 22 pages, 14 eps figures, final version to be published in Computer Physics Communication

Parallel accelerated cyclic reduction preconditioner for three-dimensional elliptic PDEs with variable coefficients

We present a robust and scalable preconditioner for the solution of large-scale linear systems that arise from the discretization of elliptic PDEs amenable to rank compression. The preconditioner is based on hierarchical low-rank approximations and the cyclic reduction method. The setup and application phases of the preconditioner achieve log-linear complexity in memory footprint and number of operations, and numerical experiments exhibit good weak and strong scalability at large processor counts in a distributed memory environment. Numerical experiments with linear systems that feature symmetry and nonsymmetry, definiteness and indefiniteness, constant and variable coefficients demonstrate the preconditioner applicability and robustness. Furthermore, it is possible to control the number of iterations via the accuracy threshold of the hierarchical matrix approximations and their arithmetic operations, and the tuning of the admissibility condition parameter. Together, these parameters allow for optimization of the memory requirements and performance of the preconditioner.Comment: 24 pages, Elsevier Journal of Computational and Applied Mathematics, Dec 201

Faster Inversion and Other Black Box Matrix Computations Using Efficient Block Projections

Block projections have been used, in [Eberly et al. 2006], to obtain an efficient algorithm to find solutions for sparse systems of linear equations. A bound of softO(n^(2.5)) machine operations is obtained assuming that the input matrix can be multiplied by a vector with constant-sized entries in softO(n) machine operations. Unfortunately, the correctness of this algorithm depends on the existence of efficient block projections, and this has been conjectured. In this paper we establish the correctness of the algorithm from [Eberly et al. 2006] by proving the existence of efficient block projections over sufficiently large fields. We demonstrate the usefulness of these projections by deriving improved bounds for the cost of several matrix problems, considering, in particular, ``sparse'' matrices that can be be multiplied by a vector using softO(n) field operations. We show how to compute the inverse of a sparse matrix over a field F using an expected number of softO(n^(2.27)) operations in F. A basis for the null space of a sparse matrix, and a certification of its rank, are obtained at the same cost. An application to Kaltofen and Villard's Baby-Steps/Giant-Steps algorithms for the determinant and Smith Form of an integer matrix yields algorithms requiring softO(n^(2.66)) machine operations. The derived algorithms are all probabilistic of the Las Vegas type

Efficient approximation of functions of some large matrices by partial fraction expansions

Some important applicative problems require the evaluation of functions $\Psi$ of large and sparse and/or \emph{localized} matrices $A$. Popular and interesting techniques for computing $\Psi(A)$ and $\Psi(A)\mathbf{v}$, where $\mathbf{v}$ is a vector, are based on partial fraction expansions. However, some of these techniques require solving several linear systems whose matrices differ from $A$ by a complex multiple of the identity matrix $I$ for computing $\Psi(A)\mathbf{v}$ or require inverting sequences of matrices with the same characteristics for computing $\Psi(A)$. Here we study the use and the convergence of a recent technique for generating sequences of incomplete factorizations of matrices in order to face with both these issues. The solution of the sequences of linear systems and approximate matrix inversions above can be computed efficiently provided that $A^{-1}$ shows certain decay properties. These strategies have good parallel potentialities. Our claims are confirmed by numerical tests