The MOLDY short-range molecular dynamics package

Published: 1 December 2011| Version 1 | DOI: 10.17632/jdxjvrkstw.1
G.J. Ackland, K. DʼMellow, S.L. Daraszewicz, D.J. Hepburn, M. Uhrin, K. Stratford


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically those which may be addressed with the embedded atom method. This includes a wide range of transition metals and alloys. MOLDY provides a range of options in terms of the molecular dynamics ensemble used and the boundary conditions which may be applied. A number of standard potentials are provided, and the modular ... Title of program: MOLDY Catalogue Id: AEJU_v1_0 Nature of problem Moldy addresses the problem of many atoms (of order 10^6) interacting via a classical interatomic potential on a timescale of microseconds. It is designed for problems where statistics must be gathered over a number of equivalent runs, such as measuring thermodynamic properities, diffusion, radiation damage, fracture, twinning deformation, nucleation and growth of phase transitions, sputtering etc. In the vast majority of materials, the interactions are non-pairwise, and the code must be able ... Versions of this program held in the CPC repository in Mendeley Data AEJU_v1_0; MOLDY; 10.1016/j.cpc.2011.07.014



Surface Science, Condensed Matter Physics, Computational Physics