The design of molecular dynamics for simulation nanomolecules

Develop of design molecular dynamics for simulation nanomolecules parallel application-development framework for first-principles based simulations of nano -chemical processes on emerging petaflops architectures based on spatiotemporal data locality principles. The framework consists of an embedded divide-and-conquer (EDC) algorithmic framework based on spatial locality to design linear-scaling algorithms a space-time-ensemble parallel (STEP) approach based on temporal locality to predict long-time dynamics, and a tunable hierarchical cellular decomposition (HCD) parallelization framework to map these scalable algorithms onto hardware. The EDC-STEP-HCD framework exposes and expresses maximal concurrency and data locality, thereby achieving parallel efficiency as high as 0.99 for 1.59-billion-atom reactive force field molecular dynamics (MD) and 17.7-million-atom (1.56 trillion electronic degrees of freedom) quantum mechanical (QM) MD in the framework of the density functional theory (DFT) on adaptive multigrids, in addition to 201-billion-atom nonreactive MD, on 196 608 IBM BlueGene/L processors. The paper presents the application of the framework to the study of nanoenergetic materials: (1) combustion of an Al/Fe2O3 thermite and (2) shock initiation and reactive nanojets at a void in an energetic crystal.