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[资源] 【分享】castep中断后如何恢复计算。。。

今天用castep计算，不知怎么回事，电脑死机了，不得不重新启动，当时已经算了3天了，总不能白算，于是就在ms帮助文件里找了下，现在跟大家分享。。。
以下是ms帮助文件里的内容：

Restarting a CASTEP calculation
It 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.

以下是关于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.

Example
CONTINUATION : 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->casculation->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，因为如果上一词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。

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