MDP-SOCC PROGRAM FOR SOLVING MOLECULAR-DYNAMICS PROBLEMS ON PARALLEL COMPUTERS WITH DISTRIBUTED MEMORY

A.Yu. Aleinikov, R.A. Barabanov, O.I. Butnev, A.N. Bykov, R.A. Veselov, B.L. Voronin, N.S. Ganchuk, V.I. Delov, A.M. Erofeev, V.A. Pronin, N.M. Rud'ko, A.A. Selezenev, S.I. Skrypnik
VANT. Ser.: Mat. Mod. Fiz. Proc 2001. Вып.1. С. 3-13.

Basic physical and mathematical concepts of a molecular-dynamics method is presented. A description is given of the strategy for developing a program to solve problems on parallel computers with distributed memory using this method. The paper presents the results of the test calculations on SOCC1 cluster, which consists of 16 nodes connected by a Giganet switch (each node contained two processors Pentium II with the clock frequency of 450 MHz), as well as on some U.S. parallel computer systems.