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

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

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）。
【程序摘要】Moldy是一款高可移植性的C语言程序，可基于周期性边界条件（periodic boundary conditions）开展固液体系的分子动力学模拟（molecular-dynamics simulations）。该程序支持两种运行模式：可在常规工作站上以串行模式运行，也可通过适配MPI、BSP等并行通信库的接口在并行系统上部署运行。其采用"复制数据"并行化策略，能够在保证串行与并行代码差异极小的前提下，实现可观的运行性能。本程序代码已针对高性能场景进行优化（原文此处内容未完整呈现）。
【程序基本信息】
程序名称：Moldy
目录编号：ADLT_v1_0
问题属性：固液体系的统计热力学
Mendeley数据集中CPC库内收录的该程序版本：ADLT_v1_0；Moldy；DOI:10.1016/S0010-4655(99)00496-8