The MOLDY short-range molecular dynamics package

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

本程序源自贝尔法斯特女王大学所藏的 CPC 程序库（1969-2018年）。

摘要：本文详细介绍了 MOLDY 分子动力学程序的并行版本。该 Fortran 编码适用于可由短程势描述的系统，特别是那些可以通过嵌入原子法进行处理的系统。这包括广泛的过渡金属和合金。MOLDY 提供了一系列选项，涉及所使用的分子动力学系综以及可能应用的边界条件。程序中提供了多种标准势，且具有模块化设计...

程序名称：MOLDY
目录编号：AEJU_v1_0

问题性质：Moldy 解决了众多原子（数量级为 10^6）在微秒时间尺度上通过经典原子间势相互作用的难题。该程序旨在解决需要通过多次等效运行来收集统计数据的难题，例如测量热力学性质、扩散、辐射损伤、断裂、孪晶变形、相变成核与生长、溅射等。在绝大多数材料中，相互作用是非成对的形式，该代码必须能够处理这种非成对相互作用...

Mendeley 数据库中 CPC 存档的该程序版本：AEJU_v1_0; MOLDY; 10.1016/j.cpc.2011.07.014