RESTART using REFTRAJ

[Matthias Krack]

Hi,

what's about splitting the trajectory file in two parts (1-50 and 51-100) 
and performing two independent REFTRAJ runs? I think there is no need to 
restart any MD run properly, because you are just traversing a set of 
configuration calculating certain properties.

Regards,

Matthias

On Tuesday, 20 January 2015 11:17:53 UTC+1, tobia... at gmail.com wrote:
>
> Hello CP2K'ler,
>
> i do my CP2K calculations (Localization of Wannier centers) on a HPC 
> Cluster with a maximum walltime of 24 hours. This is too short, so i have 
> to divide the calculation. I want to continue/restart the previous CP2K run 
> at the timestep and with parameters of the terminition timestep. i have 
> tried it with 
>
> &EXT_RESTART
>  RESTART_FILE_NAME myproject-1.restart
> &END
>
> Desired result as example:
> Run 1: timestep 1-50
> Run 2: timestep 51-100
>
> Recieved results: (files appended)
> Run 1: timestep 1-50
> Run 2: timestep 1-50
>
> all results written in one Wannier-file "myproject_wannier.xyz".
>
> I guess that the "myproject_reftraj.xyz" file is restarted each time at 
> timestep 1. (compare timestep 1 of each Run)
>
> Is there any possibility to get a restart as desired?
>
> I have tried the same with FIRST_SNAPSHOT in section MOTION/MD/REFTRAJ too,
> or tried to handle it with RESTART_COUNTERS in section EXT_RESTART,
> but everytime i recieved the same output in the wannier-file. (files 
> appended)
>
> All my Input-files are appended!
>
> Hope to get help.
>
> Regards,
> Tobias Lechner
>
>
>
>
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