Large scale simulation of turbulence using a hybrid spectral/finite difference solver

Performing Direct Numerical Simulation (DNS) of turbulence on large-scale systems (offering more than 1024 cores) has become a challenge in high performance computing. The computer power increase allows now to solve flow problems on large grids (with close to 10^9 nodes). Moreover these large scale simulations can be performed on non-homogeneous turbulent flows. A reasonable amount of time is needed to converge statistics if the large grid size is combined with a large number of cores. To this end we developed a Navier-Stokes solver, dedicated to situations where only one direction is heterogeneous, and particularly suitable for massive parallel architecture. Based on an hybrid approach spectral/finite-difference, we use a volumetric decomposition of the domain to extend the FFTs computation to a large number of cores. Scalability tests using up to 32K cores as well as preliminary results of a full simulation are presented

Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world. Here, we describe some of the ways we have been able to realize this through the use of parallelization on all levels, combined with a constant focus on absolute performance. Release 4.6 of GROMACS uses SIMD acceleration on a wide range of architectures, GPU offloading acceleration, and both OpenMP and MPI parallelism within and between nodes, respectively. The recent work on acceleration made it necessary to revisit the fundamental algorithms of molecular simulation, including the concept of neighborsearching, and we discuss the present and future challenges we see for exascale simulation - in particular a very fine-grained task parallelism. We also discuss the software management, code peer review and continuous integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin

Graph Spectral Image Processing

Recent advent of graph signal processing (GSP) has spurred intensive studies of signals that live naturally on irregular data kernels described by graphs (e.g., social networks, wireless sensor networks). Though a digital image contains pixels that reside on a regularly sampled 2D grid, if one can design an appropriate underlying graph connecting pixels with weights that reflect the image structure, then one can interpret the image (or image patch) as a signal on a graph, and apply GSP tools for processing and analysis of the signal in graph spectral domain. In this article, we overview recent graph spectral techniques in GSP specifically for image / video processing. The topics covered include image compression, image restoration, image filtering and image segmentation