0000000000589860
AUTHOR
Wusheng Zhang
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 …
Optimization of Reactive Force Field Simulation: Refactor, Parallelization, and Vectorization for Interactions
Molecular dynamics (MD) simulations are playing an increasingly important role in many areas ranging from chemical materials to biological molecules. With the continuing development of MD models, the potentials are getting larger and more complex. In this article, we focus on the reactive force field (ReaxFF) potential from LAMMPS to optimize the computation of interactions. We present our efforts on refactoring for neighbor list building, bond order computation, as well as valence angles and torsion angles computation. After redesigning these kernels, we develop a vectorized implementation for non-bonded interactions, which is nearly $100 \times$ 100 × faster than the management processing…