Data output from CP2K

Ondrej Marsalek ondrej.... at
Tue Apr 7 22:57:44 UTC 2009

Umm... bump? Because stuff does usually not pass silently through this
group, I would like to check - is the below quoted thing totally
stupid or just totally low priority for everyone? I would not mind
either, but it is probably better to know, as a kind of sanity check.


On Sat, Mar 21, 2009 at 01:39, Ondrej Marsalek
<ondrej.... at> wrote:
> Dear developers,
> I have a bugreport / feature request related to the way CP2K handles
> file output.
> I have a setup that I use for all my runs that makes sure that there
> is always an up-to-date restart file and wavefunction restart at the
> end of an MD step. It works well for any continuation, with one
> exception. If there is a cube file written for the MD step that is
> last in one run and therefore first in the restart, the cube file is
> written again in the restart and it is appended to the same file.
> Therefore, you get an invalid data file (disregarding the
> non-existence of a specification for the cube file format) in an
> otherwise correct run. I would probably call this a bug.
> In general it would be nice to have any files that get overwritten
> backed up first. Appending is of course not a problem for file formats
> where it makes sense (xyz, ener, ...). In other cases (like a cube
> file), I'd rather see a backup of the old file and a creation of a new
> one, rather than having the old file overwritten or appended to.
> Thank you for considering this.
> Best regards,
> Ondrej

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