Vectorized program of order N for molecular dynamics simulation of condensed matter I. MDPYRV1: Vector pyramid, short-range interactions

Abstract A vectorized program of order N for molecular dynamics simulation of condensed matter systems is presented. The program handles short-range interactions and it enables one to simulate efficiently very large systems. This program consists of three — to a certain degree independent — versions which differ in their central memory requirements and their speed. The first version does not involve any neighbour lists, so it requires relatively small computer memory, but it is the slowest version. Th... Title of program: MDPYRV1 Catalogue Id: ABTP_v1_0 Nature of problem Study of the thermodynamic, structural and dynamic properties of liquids or solids. Versions of this program held in the CPC repository in Mendeley Data ABTP_v1_0; MDPYRV1; 10.1016/0010-4655(91)90126-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)