VIRTUALIZATION-AWARE APPLICATION FRAMEWORK FOR HIERARCHICAL MULTISCALE SIMULATIONS ON A GRID
Aiichiro Nakano, Rajiv K. Kalia, Ashish Kumar Sharma, Priya D. Vashishta, Shūji Ogata, Fuyuki Shimojo · Lecture notes series, Institute For Mathematical Sciences · 2005
A virtualization-aware application framework is developed, based on datalocality principles, to perform hierarchical multiscale simulations of materials on a Grid of distributed computing and visualization platforms. The framework combines: linear-scaling algorithms based on space-time multiresolution techniques; topology-preserving computational-space decomposition with wavelet-based adaptive load balancing; and immersive and interactive visualization of billion-atom datasets. Multiscale simulations are performed on a Grid to seamlessly integrate quantum mechanical calculation based on the density functional theory and atomistic simulation based on the molecular dynamics method.