RESTART using REFTRAJ

[huan... at mail.huji.ac.il]

Hi Tobias,

I suggest that you'd better to use the following parameters for restarting 
simulations.

(1) For external restart section:
&EXT_RESTART
    RESTART_DEFAULT *TRUE*   
    RESTART_FILE_NAME *YOUR_restart_file.restart    * # specified the 
restart file
    RESTART_COUNTERS *TRUE*    # set the step counter followed your restart 
point. *If it is False or do not specified, the step number will start from 
1*.  
    RESTART_POS *TRUE*   # specified the velocity file to read the velocity 
values
    RESTART_VEL *TRUE*    # specified the velocity file to read the 
velocity values
    RESTART_RANDOMG *TRUE*   
&END EXT_RESTART

(2) For the DFT section:
&DFT
     WFN_RESTART_FILE_NAME *YOUR_wavefunction_file.wfn  * # specified the 
wave function restart file. The program will read the wave function from 
your specified file.
     ...
&DFT END

(3) For the SCF section:
&SCF
    SCF_GUESS *RESTART  *# set this keyword, then the program will read 
data from the restart file.
    ...
&END SCF


I also attached the input file added above improvements. I hope those 
suggestion will helpful. 

All the best, 
Huan






On Tuesday, January 20, 2015 at 12:17:53 PM UTC+2, 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
>
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150127/b4dfff77/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: polarizability.inp
Type: chemical/x-gamess-input
Size: 2575 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150127/b4dfff77/attachment.inp>