作者：小强

今天和大家分享一下如何处理Materials Studio计算的过程中遇到的一些突发情况。我们在进行计算的过程中可能会遇到中途停电导致计算任务中断的问题，这里就就涉及到一个问题，计算任务中断后如何恢复计算。整理了一下手册和网上的一些经验，总结如下，希望对大家有所帮助。

首先，我们来看看ms帮助文件里的内容：Restarting a CASTEP calculationIt is not possible to restart a completed CASTEP job automatically via the interface. However, there are circumstances in which you may wish to do this, for example, if you are running a geometry optimization which does not converge in the given number of steps, or a you wish to continue your calculation with manually modified runtime parameters. To restart such jobs you should edit .param file and add the CONTINUATION keyword to the file.Note. Any additional changes to this file may make it impossible to restart the CASTEP job successfully.Tip. It is possible to remove everything from .param and leave only the CONTINUATION line. This will ensure that all of the settings remain exactly the same as those from the previous run.Note. In order to restart a job, the output files from the previous run must be present in the Project folder. This check and the subsequent transfer of the files to the server happens automatically whenever CASTEP is used to run an existing file set or to calculate additional properties.关于CONTINUATION的说明：CONTINUATION (.param)Description

This keyword contains a string which specifies the model file used to continue the job.If the keyword CONTINUATION contains the string DEFAULT (case-insensitive), the file seedname.check will be used. The same effect can be achieved by providing the CONTINUATION keyword on its own, with no value.The default value of this parameter is NULL which corresponds to no continuation (a new run).Note. A run cannot be both a REUSE and a CONTINUATION. A CONTINUATION run restarts the current job from the end of the previous one. As a consequence, only a limited subset of the available parameters may be changed between CONTINUATION runs.ExampleCONTINUATION: default其实也就是在你的*.param中添加CONTINUATION : default，然后把你上一次计算得到的*.check文件复制到上次计算的那个文件夹下，然后在ms中打开*.param，点Modules->CASTEP->calculation->files...->Run files其中还要注意一点就是当你把*.check文件复制到当前目录时务必保持其名字跟当前3d模型*.xsd名字一致，因为如果上一次计算文件名字中有空格，在计算过程中会把空格变成_，直接复制过去名字肯定会不一样，这样就要重命名下。

补充：

1. Dmol3也有继续计算方法，关键词是 scf_restart

2. 从.xsd文件继续计算也可以，但是这么做是从当前结构出发，效率不高，只是在几何优化中有一定用处，可以从当前结构出发继续优化。CONTINUATION和scf_restart可以做得更好，它们可以从中断时候的波函数开始继续计算。比如几何优化进行了3步，第三步也走了20个scf了，这时候突然中断。如果你从.xsd出发，则只能从第3步的第一个scf开始。而使用CONTINUATION和scf_restart则可以从第3步的第20个scf继续计算。

Materials Studio是久负盛名计算模拟软件，问世20余年来，经过不断地迭代优化，使其功能异常强大，极易上手，初学者只需通过简单的参数设置和点击鼠标就能完成DFT计算。其计算可靠性久经考验，备受Nature、Science等顶级期刊认可。

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