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
>
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