High-end classical-quantum atomistic simulations of fracture

To achieve performance portability and adaptivity on DoD's high-end computing platforms as well as on a Grid of distributed computing resources, we are developing a virtualization-aware application framework based on data locality principles and a computational-space decomposition scheme. We have Grid-enabled multiscale materials simulations, which seamlessly integrate atomistic simulation based on the molecular dynamics (MD) method and quantum mechanical (QM) calculation based on the density functional theory. Multiscale MD/QM simulations are performed to study environmental effects of water molecules on fracture in silicon. Atomistic aspects of dynamic fracture in amorphous silica are investigated with MD simulations involving 113 million atoms.