Learn More
Disk space, input/output (I/O) speed, and data-transfer bandwidth present a major bottleneck in large-scale molecular dynamics simulations, which require storing positions and velocities of multimillion atoms. A data compression algorithm is designed for scalable I/O of molecular dynamics data. The algorithm uses octree indexing and sorts atoms accordingly(More)
We have developed a visualization system, named Atomsviewer, to render a billion atoms from the results of a molecular dynamics simulation. This system uses a hierarchical view frustum culling algorithm based on the octree data structure to eff-ciently remove atoms that are outside of the eld of view. A novel occlusion culling algorithm, using a probability(More)
A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation based on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less(More)
A parallel Lattice Boltzmann Method (pLBM), which is based on hierarchical spatial decomposition, is designed to perform large-scale flow simulations. The algorithm uses critical section-free, dual representation in order to expose maximal concurrency and data locality. Performances of emerging multi-core platforms—PlayStation3 (Cell Broadband Engine) and(More)
An effective interatomic interaction potential for SiC is proposed. The potential consists of two-body and three-body covalent interactions. The two-body potential includes steric repulsions due to atomic sizes, Coulomb interactions resulting from charge transfer between atoms, charge-induced dipole-interactions due to the electronic polarizability of ions,(More)
H ow materials fracture is one of the most fundamental problems in materials science and engineering. Typically, the stress fields near the crack tip are highly nonlinear, and stress-field decay far from the tip is very slow, making fracture a difficult problem. Progress in large-scale scientific computing during the last decade has helped researchers(More)
We enabled an unprecedented scale of quantum molecular dynamics simulations through algorithmic innovations. A new lean divide-and-conquer density functional theory algorithm significantly reduces the prefactor of the <i>O</i>(<i>N</i>) computational cost based on complexity and error analyses. A globally scalable and locally fast solver hybridizes a global(More)
To order the complete compilation report, use: ADA401575 The component part is provided here to allow users access to individually authored sections f proceedings, annals, symposia, etc. However, the component should be considered within [he context of the overall compilation report and not as a stand-alone technical report. ABSTRACT Parallel molecular(More)