restarting
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restarting [2014/02/09 14:02] – oschuett | restarting [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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The files to restart a trajectory in cp2k are just [[input_file|input files]] with all the defaults made explicit. So it should not be so difficult to understand them. | The files to restart a trajectory in cp2k are just [[input_file|input files]] with all the defaults made explicit. So it should not be so difficult to understand them. | ||
- | Often one whats to continue a trajectory with slightly different parameters, for example | + | Often one wants to continue a MD trajectory with slightly different parameters, for example, an equilibration run followed by a NVE run. This is done with the use of a restart file, however it can be difficult to edit or use this file directly. To make this easier one can prepare |
This is done with the section '' | This is done with the section '' | ||
- | In DFT calculation there is also another restart, the one of the wave-functions. This restart is stored in a binary file that is architecture specific (see cp2k/ | + | In DFT calculation there is also another restart, the one of the wave-functions. This restart is stored in a binary file that is architecture specific (see cp2k/ |
restarting.1391954571.txt.gz · Last modified: 2020/08/21 10:15 (external edit)