COMPARISON OF PARALLEL VERLET AND IMPLICIT RUNGE-KUTTA METHODS FOR MOLECULAR-DYNAMICS INTEGRATION

Parallel implementation issues of the explicit Verlet-type (VT) and th e implicit Runge-Kutta (RK) methods for molecular dynamics integration (MD) on parallel distributed memory processors with the ring topology are described and compared. Both methods are applied to a system of N particles interacting through the Lennard-Jones potential. The RK met hod is carried out for the two-stage fourth-order Gauss-Legendre schem e. The parallel algorithm, memory requirements, and the complexity est imation were performed for both methods and compared. Time results wer e measured on different computers for comparison.