D. Janezic et R. Trobec, PARALLELIZATION OF AN IMPLICIT RUNGE-KUTTA METHOD FOR MOLECULAR-DYNAMICS INTEGRATION, Journal of chemical information and computer sciences, 34(3), 1994, pp. 641-646
Citations number
17
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
A parallelized algorithm of an implicit Runge-Kutta integration scheme
, the s-stage Gauss-Legendre Runge-Kutta (GLRK) method of order 2s wit
h i fixed-point iterations for solving the resulting nonlinear system
of equations, is presented. The algorithm is used for numerical soluti
on of molecular dynamics equations on the distributed memory computers
in the ring topology. It is designed for the two-stage fourth-order G
LRK method for i = 4 and applied to a system of N particles interactin
g through the Lennard-Jones potential. The theoretical time complexity
estimation is performed, and time results are also measured on differ
ent computers for comparison. The proposed parallel algorithm is scala
ble with the number of processors p, and its time requirement is pract
ically proportional to siN 2/2p if N/p is large enough.