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restarting

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Restarting

The files to restart a trajectory in cp2k are just 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 of an equilibration run followed by a NVE run, and having to edit the restart file is not so practical, and cannot be prepared before the previous run has finished. To make this easier one can prepare the input that takes part of its values from another input. In particular it might take positions and velocities from an external input.

This is done with the section EXT_RESTART giving the name of the external input with the EXTERNAL_FILE_NAME keyword. In this section there are keywords that controls exactly what is taken from the external file, for example if one wants to restart just the positions and not the velocities he should set RESTART_VEL FALSE.

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/tools/RestartTools if you need to transfer it). The name and location of this file are controlled by FORCE_EVAL%DFT%RESTART_FILE_NAME.

restarting.1391954571.txt.gz · Last modified: 2020/08/21 10:15 (external edit)