monteswitch : A package for evaluating solid-solid free energy differences via lattice-switch Monte Carlo
monteswitch : A package for evaluating solid-solid free energy differences via lattice-switch Monte Carlo
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DOI：
10.1016/j.cpc.2017.02.011
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发表时间：
2016-09
期刊：
影响因子：
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通讯作者：
T. L. Underwood;G. Ackland
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文献类型：
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作者：
T. L. Underwood;G. Ackland
晶格开关蒙特卡罗(LSMC)是一种计算两个给定固体相间自由能的方法。最小二乘法是一种通用的方法，适用于各种问题和原子间势。此外，它非常有效，表面上比其他现有的一般方法更有效。这里我们介绍一个软件包monteswitch，它可以用来执行LSMC模拟。该程序包可用于通过LSMC对NVT和NPT系综中的原子(即非分子)系统进行包括多组分相在内的固相对之间的自由能差的评估。它还可以用来评估与界面和缺陷相关的自由能成本。关于原子间势，Monteswitch目前支持各种常用的对势，包括硬球、Lennard-Jones和Morse势，以及嵌入的原子模型。然而，该软件包的主要优点是它的通用性：它的设计使得用户可以很容易地实现自己的潜力。程序摘要程序标题：monteswitchProgram Files doi:http://dx.doi.org/10.17632/zzy7jh9ynk.1Licensing条款：MIT编程语言：Fortran 95，MPI问题的本质：计算两个固体系统之间的自由能差。解决方法：格子开关蒙特卡罗(LSMC)[1]是一种计算两个固体相之间的自由能差的通用而有效的方法。该程序包允许对各种原子间势进行LSMC模拟，包括常用的对势和嵌入的原子模型。此外，该套餐的设计使用户可以轻松地实现自己的潜力。该软件包支持NVT和NPT系综中的LSMC模拟，并可以处理多组分系统。其中包括使用MPI并行化的主程序的一个版本。该程序通过并行模拟系统的多个副本来并行化LSMC计算。外部例程/库：执行并行模拟需要MPI(但执行串行模拟不需要MPI)。限制：monteswitch不能处理分子系统，即其中粒子显示旋转自由度的系统，并且仅限于可在正交超细胞内表示的系统。此外，原子间的相互作用势是硬编码的，因为实现不同的势需要重新编译软件包。附加注释：monteswitch包括帮助创建输入文件和由主蒙特卡罗程序创建的输出文件的后处理的程序。该程序包还包括一份用户手册、一套测试用例、一个工作实例和一组插件，以实现各种常用的原子间相互作用势。莱特牧师。79 3002(1997)
Lattice-switch Monte Carlo (LSMC) is a method for evaluating the free energy between two given solid phases. LSMC is a general method, being applicable to a wide range of problems and interatomic potentials. Furthermore it is extremely efficient, ostensibly more efficient than other existing general methods. Here we introduce a package,monteswitch, which can be used to perform LSMC simulations. The package can be used to evaluate the free energy differences between pairs of solid phases, including multicomponent phases, via LSMC for atomic (i.e., non-molecular) systems in the NVT and NPT ensembles. It could also be used to evaluate the free energy cost associated with interfaces and defects. Regarding interatomic potentials,monteswitchcurrently supports various commonly-used pair potentials, including the hard-sphere, Lennard-Jones, and Morse potentials, as well as the embedded atom model. However the main strength of the package is its versatility: it is designed so that users can easily implement their own potentials.Program summaryProgram Title:monteswitchProgram Files doi:http://dx.doi.org/10.17632/zzy7jh9ynk.1Licensing provisions:MITProgramming language:Fortran 95, MPINature of problem:Calculating the free energy difference between two solid systems.Solution method:Lattice-switch Monte Carlo (LSMC) [1] is a versatile and efficient method for evaluating the free energy difference between two solid phases. The package presented here allows LSMC simulations to be performed for a variety of interatomic potentials, including commonly-used pair potentials and the embedded atom model. Furthermore the package is designed so that users can easily implement their own potentials. The package supports LSMC simulations in the NVT and NPT ensembles, and can treat multicomponent systems. A version of the main program is included which is parallelised using MPI. This program parallelises the LSMC calculation by simulating multiple replicas of the system in parallel.External routines/libraries:To perform parallel simulations MPI is required (but MPI is not required to perform serial simulations).Restrictions:monteswitch cannot treat molecular systems, i.e., systems in which the particles exhibit rotational degrees of freedom, and is restricted to systems which can be represented within an orthorhombic supercell. Furthermore, the interatomic potential is ‘hard-coded’ in the sense that implementing a different potential requires that the package be recompiled.Additional comments:monteswitch includes programs to assist with the creation of input files and the post-processing of output files created by the main Monte Carlo programs. A user manual, a suite of test cases, a worked example, and a collection of plug-ins to implement various commonly-used interatomic potentials are also included with the package.[1]A.D. Bruce, N.B. Wilding & G.J. Ackland, Phys. Rev. Lett. 79 3002 (1997)