[CP2K:4225] Why some overlapped steps appear in the new trajectory file after RESTART the MD in the CP2K?

jia huangji... at gmail.com
Tue Dec 18 11:37:05 CET 2012


 Thanks!!  It works after I use the change the value of MD in section 
&EACH. 

.&RESTART
      &EACH
       MD 1
       CELL_OPT 1
      &END EACH
    &END


On Tuesday, December 11, 2012 4:03:04 PM UTC+1, sandeep wrote:
>
> Hi,
>      In cp2k, restart file is written for every 20 steps by default. So 
> when you restart the job, it cannot read the info. for current step. So 
> what you can do is
>
> 1. Write restart steps for every step.  or
>
> 2. do post-processing to remove these extra frames in trajectory file.....
>
> -Sandeep
>
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