1,421 research outputs found
Towards a hybrid parallelization of lattice Boltzmann methods
AbstractOngoing research towards the development of a hybrid parallelization concept for lattice Boltzmann methods is presented. It allows coping with platforms sharing both the properties of shared and distributed architectures. The proposed approach relies on spatial domain decomposition where each domain represents a basic block entity which is solved on a symmetric multi-processing (SMP) system. Emphasis is placed on the software design and the reworking needed to achieve good performance using OpenMP in that context. Those ideas are implemented in the C++ project OpenLB, which is also sketched in this article. The efficiency of the proposed approaches is tested on a 3D benchmark problem and compared with a purely MPI based approach
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
QuantumATK is an integrated set of atomic-scale modelling tools developed
since 2003 by professional software engineers in collaboration with academic
researchers. While different aspects and individual modules of the platform
have been previously presented, the purpose of this paper is to give a general
overview of the platform. The QuantumATK simulation engines enable
electronic-structure calculations using density functional theory or
tight-binding model Hamiltonians, and also offers bonded or reactive empirical
force fields in many different parametrizations. Density functional theory is
implemented using either a plane-wave basis or expansion of electronic states
in a linear combination of atomic orbitals. The platform includes a long list
of advanced modules, including Green's-function methods for electron transport
simulations and surface calculations, first-principles electron-phonon and
electron-photon couplings, simulation of atomic-scale heat transport, ion
dynamics, spintronics, optical properties of materials, static polarization,
and more. Seamless integration of the different simulation engines into a
common platform allows for easy combination of different simulation methods
into complex workflows. Besides giving a general overview and presenting a
number of implementation details not previously published, we also present four
different application examples. These are calculations of the phonon-limited
mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model
simulation of lithium ion drift through a battery cathode in an external
electric field, and electronic-structure calculations of the
composition-dependent band gap of SiGe alloys.Comment: Submitted to Journal of Physics: Condensed Matte
Multicore-aware parallel temporal blocking of stencil codes for shared and distributed memory
New algorithms and optimization techniques are needed to balance the
accelerating trend towards bandwidth-starved multicore chips. It is well known
that the performance of stencil codes can be improved by temporal blocking,
lessening the pressure on the memory interface. We introduce a new pipelined
approach that makes explicit use of shared caches in multicore environments and
minimizes synchronization and boundary overhead. For clusters of shared-memory
nodes we demonstrate how temporal blocking can be employed successfully in a
hybrid shared/distributed-memory environment.Comment: 9 pages, 6 figure
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