Parallelization Strategies for Density Matrix Renormalization Group Algorithms on Shared-Memory Systems

Shared-memory parallelization (SMP) strategies for density matrix renormalization group (DMRG) algorithms enable the treatment of complex systems in solid state physics. We present two different approaches by which parallelization of the standard DMRG algorithm can be accomplished in an efficient way. The methods are illustrated with DMRG calculations of the two-dimensional Hubbard model and the one-dimensional Holstein-Hubbard model on contemporary SMP architectures. The parallelized code shows good scalability up to at least eight processors and allows us to solve problems which exceed the capability of sequential DMRG calculations.Comment: 18 pages, 9 figure

Steering in computational science: mesoscale modelling and simulation

This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to illustrate the substantial improvements which computational steering offers in terms of resource efficiency and time to discover new physics. We discuss details of our current steering implementations and describe their future outlook with the advent of computational grids.Comment: 40 pages, 11 figures. Accepted for publication in Contemporary Physic

Large-scale grid-enabled lattice-Boltzmann simulations of complex fluid flow in porous media and under shear

Well designed lattice-Boltzmann codes exploit the essentially embarrassingly parallel features of the algorithm and so can be run with considerable efficiency on modern supercomputers. Such scalable codes permit us to simulate the behaviour of increasingly large quantities of complex condensed matter systems. In the present paper, we present some preliminary results on the large scale three-dimensional lattice-Boltzmann simulation of binary immiscible fluid flows through a porous medium derived from digitised x-ray microtomographic data of Bentheimer sandstone, and from the study of the same fluids under shear. Simulations on such scales can benefit considerably from the use of computational steering and we describe our implementation of steering within the lattice-Boltzmann code, called LB3D, making use of the RealityGrid steering library. Our large scale simulations benefit from the new concept of capability computing, designed to prioritise the execution of big jobs on major supercomputing resources. The advent of persistent computational grids promises to provide an optimal environment in which to deploy these mesoscale simulation methods, which can exploit the distributed nature of compute, visualisation and storage resources to reach scientific results rapidly; we discuss our work on the grid-enablement of lattice-Boltzmann methods in this context.Comment: 17 pages, 6 figures, accepted for publication in Phil.Trans.R.Soc.Lond.

Large-Eddy Simulations of Flow and Heat Transfer in Complex Three-Dimensional Multilouvered Fins

The paper describes the computational procedure and results from large-eddy simulations in a complex three-dimensional louver geometry. The three-dimensionality in the louver geometry occurs along the height of the fin, where the angled louver transitions to the flat landing and joins with the tube surface. The transition region is characterized by a swept leading edge and decreasing flow area between louvers. Preliminary results show a high energy compact vortex jet forming in this region. The jet forms in the vicinity of the louver junction with the flat landing and is drawn under the louver in the transition region. Its interaction with the surface of the louver produces vorticity of the opposite sign, which aids in augmenting heat transfer on the louver surface. The top surface of the louver in the transition region experiences large velocities in the vicinity of the surface and exhibits higher heat transfer coefficients than the bottom surface.Air Conditioning and Refrigeration Project 9

Analysis, Tracing, Characterization and Performance Modeling of Select ASCI Applications for BlueGene/L Using Parallel Discrete Event Simulation

Caltech's Jet Propulsion Laboratory (JPL) and Center for Advanced Computer Architecture (CACR) are conducting application and simulation analyses of Blue Gene/L[1] in order to establish a range of effectiveness of the architecture in performing important classes of computations and to determine the design sensitivity of the global interconnect network in support of real world ASCI application execution

A Multilevel Approach to Topology-Aware Collective Operations in Computational Grids

The efficient implementation of collective communiction operations has received much attention. Initial efforts produced "optimal" trees based on network communication models that assumed equal point-to-point latencies between any two processes. This assumption is violated in most practical settings, however, particularly in heterogeneous systems such as clusters of SMPs and wide-area "computational Grids," with the result that collective operations perform suboptimally. In response, more recent work has focused on creating topology-aware trees for collective operations that minimize communication across slower channels (e.g., a wide-area network). While these efforts have significant communication benefits, they all limit their view of the network to only two layers. We present a strategy based upon a multilayer view of the network. By creating multilevel topology-aware trees we take advantage of communication cost differences at every level in the network. We used this strategy to implement topology-aware versions of several MPI collective operations in MPICH-G2, the Globus Toolkit[tm]-enabled version of the popular MPICH implementation of the MPI standard. Using information about topology provided by MPICH-G2, we construct these multilevel topology-aware trees automatically during execution. We present results demonstrating the advantages of our multilevel approach by comparing it to the default (topology-unaware) implementation provided by MPICH and a topology-aware two-layer implementation.Comment: 16 pages, 8 figure