Parallel multiple-time-step molecular dynamics with three-body interaction

For particles interacting via two- and three-body potentials, a domain-decomposition algorithm is used to implement molecular dynamics (MD) on distributed memory MIMD (multiple-instruction multiple-data) computers. The algorithm employs the linked-cell-list method and separable three-body force calculation. The force calculation is accelerated by the multiple-time-step (MTS) method. For a 1.54 million particle SiO2 system, the MD program runs at...