Millimeter-Scale and Billion-Atom Reactive Force Field Simulation on Sunway Taihulight

Large-scale molecular dynamics (MD) simulations on supercomputers play an increasingly important role in many research areas. With the capability of simulating charge equilibration (QEq), bonds and so on, Reactive force field (ReaxFF) enables the precise simulation of chemical reactions. Compared to the first principle molecular dynamics (FPMD), ReaxFF has far lower requirements on computational resources so that it can achieve higher efficiencies for large-scale simulations. In this article, we present our efforts on scaling ReaxFF on the Sunway TaihuLight Supercomputer (TaihuLight). We have carefully redesigned the force analysis and neighbor list building steps. By applying fine-grained …