A Parallel Mesh-Adaptive Framework for Hyperbolic Conservation Laws

We report on the development of a computational framework for the parallel, mesh-adaptive solution of systems of hyperbolic conservation laws like the time-dependent Euler equations in compressible gas dynamics or Magneto-Hydrodynamics (MHD) and similar models in plasma physics. Local mesh refinement is realized by the recursive bisection of grid blocks along each spatial dimension, implemented numerical schemes include standard finite-differences as well as shock-capturing central schemes, both in connection with Runge-Kutta type integrators. Parallel execution is achieved through a configurable hybrid of POSIX-multi-threading and MPI-distribution with dynamic load balancing. One- two- and three-dimensional test computations for the Euler equations have been carried out and show good parallel scaling behavior. The Racoon framework is currently used to study the formation of singularities in plasmas and fluids.Comment: late submissio

Hierarchical Dynamic Loop Self-Scheduling on Distributed-Memory Systems Using an MPI+MPI Approach

Computationally-intensive loops are the primary source of parallelism in scientific applications. Such loops are often irregular and a balanced execution of their loop iterations is critical for achieving high performance. However, several factors may lead to an imbalanced load execution, such as problem characteristics, algorithmic, and systemic variations. Dynamic loop self-scheduling (DLS) techniques are devised to mitigate these factors, and consequently, improve application performance. On distributed-memory systems, DLS techniques can be implemented using a hierarchical master-worker execution model and are, therefore, called hierarchical DLS techniques. These techniques self-schedule loop iterations at two levels of hardware parallelism: across and within compute nodes. Hybrid programming approaches that combine the message passing interface (MPI) with open multi-processing (OpenMP) dominate the implementation of hierarchical DLS techniques. The MPI-3 standard includes the feature of sharing memory regions among MPI processes. This feature introduced the MPI+MPI approach that simplifies the implementation of parallel scientific applications. The present work designs and implements hierarchical DLS techniques by exploiting the MPI+MPI approach. Four well-known DLS techniques are considered in the evaluation proposed herein. The results indicate certain performance advantages of the proposed approach compared to the hybrid MPI+OpenMP approach

Scalable Breadth-First Search on a GPU Cluster

On a GPU cluster, the ratio of high computing power to communication bandwidth makes scaling breadth-first search (BFS) on a scale-free graph extremely challenging. By separating high and low out-degree vertices, we present an implementation with scalable computation and a model for scalable communication for BFS and direction-optimized BFS. Our communication model uses global reduction for high-degree vertices, and point-to-point transmission for low-degree vertices. Leveraging the characteristics of degree separation, we reduce the graph size to one third of the conventional edge list representation. With several other optimizations, we observe linear weak scaling as we increase the number of GPUs, and achieve 259.8 GTEPS on a scale-33 Graph500 RMAT graph with 124 GPUs on the latest CORAL early access system.Comment: 12 pages, 13 figures. To appear at IPDPS 201

MPI-Vector-IO: Parallel I/O and Partitioning for Geospatial Vector Data

In recent times, geospatial datasets are growing in terms of size, complexity and heterogeneity. High performance systems are needed to analyze such data to produce actionable insights in an efficient manner. For polygonal a.k.a vector datasets, operations such as I/O, data partitioning, communication, and load balancing becomes challenging in a cluster environment. In this work, we present MPI-Vector-IO 1 , a parallel I/O library that we have designed using MPI-IO specifically for partitioning and reading irregular vector data formats such as Well Known Text. It makes MPI aware of spatial data, spatial primitives and provides support for spatial data types embedded within collective computation and communication using MPI message-passing library. These abstractions along with parallel I/O support are useful for parallel Geographic Information System (GIS) application development on HPC platforms

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