Molecular dynamics Message passing

h i g h l i g h t s • We discuss computational bottlenecks in MD and discuss challenges in parallelizing. • We present a hybrid algorithm using MPI with OpenMP threads for parallelizing MD scheme. • The algorithm is discussed using nano-indentation of Cr films with C indenters using the EAM and Morse potentials. • We study performance of our algorithm for a range of MPI–thread combinations. • Speed up achieved by our algorithm compares favorably with that by LAMMPS. a r t i c l e i n f o Article history