how to make restart file disappear

huan... at mail.huji.ac.il huan... at mail.huji.ac.il
Tue Sep 1 08:49:48 UTC 2015


Hi Shengjie,

Restart files are very important when some undesirable events occur, such 
as system crash or power shut down. You are able to restart the MD 
simulation from the latest xxx.restart file, do not run the calculation 
from the beginning. So it's better to keep printing them.

If you want to decrease the number of restart file printed during MD 
simulations, you can try to increase the steps between each restart files, 
e.g. print restart files every 1000 steps or other numbers you wish.

Please see the 
link http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/MOTION/PRINT/RESTART.html

&MOTION
     &PRINT
          &RESTART
               &EACH 1000
          &END RESTART
          ...
     &END PRINT
&END MOTION

Good luck,
Huan
.

On Tuesday, September 1, 2015 at 5:25:59 AM UTC+3, 王胜杰 wrote:
>
> Dear all 
>         When I take a long MD simulation ,like 500,000 steps,the 
> xxx-1_xxx.restart files keeps yielding.They generate every 500 steps.They 
> don't affect the calculation ,but they are very annoying. Where can I set 
> in the input file to control the rate to yielding them? 
>         Best regards to all 
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150901/a14c0e1c/attachment.htm>


More information about the CP2K-user mailing list