Moldy: a portable molecular dynamics simulation program for serial and parallel computers

Published: 11-04-2000| Version 1 | DOI: 10.17632/rgnh52j3st.1
Keith Refson


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Moldy is a highly portable C program for performing molecular-dynamics simulations of solids and liquids using periodic boundary conditions. It runs in serial mode on a conventional workstation or on a parallel system using an interface to a parallel communications library such as MPI or BSP. The “replicated data” parallelization strategy is used to achieve reasonable performance with a minimal difference between serial and parallel code. The code has been optimized for high performance in bo... Title of program: Moldy Catalogue Id: ADLT_v1_0 Nature of problem Statistical thermodynamics of liquids and solids. Versions of this program held in the CPC repository in Mendeley Data ADLT_v1_0; Moldy; 10.1016/S0010-4655(99)00496-8