[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 10:37:05 UTC 2012

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

       MD 1
       CELL_OPT 1
      &END EACH

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20121218/3c3b93d7/attachment.htm>

More information about the CP2K-user mailing list