Accelerating Molecular Dynamics Simulations Using Socket-Based Interprocess Communication

Abstract

Molecular dynamics (MD) simulations are essential for studying the time evolution of molecular systems. Still, their efficiency is often bottlenecked by file-based interprocess communication (IPC) between MD and electronic structure programs. We present a socket-based IPC implementation that dramatically accelerates MD simulations, reducing the computational time by >10-fold compared to those of traditional file-based methods. Our approach, applied to nonadiabatic molecular dynamics with the Newton-X program, eliminates disk read/write overhead, allowing for faster simulations over longer time scales. This method opens the door to more efficient high-throughput simulations, providing new opportunities for exploring complex molecular processes in real time.