Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties

Based on the molecular dynamics software package CovalentMD 2.0, the fastest molecular dynamics simulation for covalent crystalline silicon with bond-order potentials has been implemented on the third highest performance supercomputer "Sunway TaihuLight" in the world (before June 2019), and already obtained 16.0 Pflops (10¹⁵ floating point operation per second) in double precision for the simulation of crystalline silicon, which is recordly high for rigorous atomistic simulation of covalent materials. The simulations used up to 160,768 64-core processors, totally nearly 10.3 million cores, to simulate more than 137 billion silicon atoms, where the parallel efficiency is over 80% on the whole machine. The running performance on a single processor reached 15.1% of its theoretical peak at highest. The longitudinal dimension of the simulated system is far beyond the range with scale-dependent properties, while the lateral dimension significantly exceeds the experimentally measurable range. Our simulation enables virtual experiments on real-world nanostructured materials and devices for predicting macroscale properties and behaviors from microscale structures directly, bringing about many exciting new possibilities in nanotechnology, information technology, electronics and renewable energies, etc. © 2019 Wiley Periodicals, Inc.