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 a speed of 660 time steps per hour (1100 steps/h without the three-body interaction) on a 64-node Intel iPSC/860. The parallel algorithm is highly efficient (parallel efficiency = 0.973), as it involves only 3% communication overhead. Utilizing the second derivatives of the potential energy, the conjugate-gradient search for a local minimum underlying an MD configuration is accelerated by a factor of 13. © 1993.