We have developed a divide-conquer-recombine algorithmic framework for large quantum molecular dynamics (QMD) and reactive molecular dynamics (RMD) simulations. The framework will continue to scale on future computing platforms, with minimal architectural assumptions. The framework has achieved over 98% of the perfect speedup on 786,432 IBM Blue Gene/Q processors for 39.8 trillion electronic degrees-of-freedom QMD in the framework of density functional theory and 67.6 billion-atom RMD. We will discuss several applications including (1) 16,616-atom QMD simulation of rapid hydrogen production from water using metallic alloy nanoparticles, (2) 6,400-atom nonadiabatic QMD simulation of exciton dynamics for efficient solar cells, and (3) 112 million-atom RMD simulation of metacarbon synthesis by high temperature oxidation of SiC nanoparticles. We will also discuss the merger of exaflop/s high performance computing and exabyte big data anaytics for the discovery of new layered materials at our MAterials Genome Innovation for Computational Software (MAGICS) center.

Multi-petaflop/s quantum molecular dynamics simulations

253rd National Meeting (2017)

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