Accelerating\nMolecular Dynamics Simulations Using\nSocket-Based Interprocess Communication

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