[CP2K:4225] Why some overlapped steps appear in the new trajectory file after RESTART the MD in the CP2K?
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
On Tuesday, December 11, 2012 4:03:04 PM UTC+1, sandeep wrote:
> 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.....
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