Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication

Molecular Dynamics (MD) simulations are essential for studying the time evolution of molecular systems. Still, their efficiency is often bottlenecked by file-based Inter-Process Communication (IPC) between MD and Electronic Structure (ES) programs. We present a socket-based IPC implementation that dramatically accelerates MD simulations, reducing computational time by over tenfold compared to 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 timescales. This method opens the door to more efficient high-throughput simulations, providing new opportunities for exploring complex molecular processes in real-time.