[CP2K:3631] Restart MD

Teodoro Laino teodor... at gmail.com
Thu Nov 24 08:17:06 CET 2011


Dear Sandeep,

thank you. The message sent yesterday night was more than enough.
I will check this and come back to you at my soonest convenience.
Thanks
Teo

On Nov 24, 2011, at 7:11 AM, Sandeep Kumar Reddy wrote:

> Dear all,
>      I have a problem in restarting an MD run in which a bond is restrained using an harmonic potential. For convenience, i am using a simple system which describes the problem that i have. 
> 
> Please find the enclosed files.  One (run-20steps.tar.gz) is run for 20 steps.  And the other (run-10steps.tar.gz) is run for 10 steps intially, and later, it is ran for 10 steps by making restart option active. 
> 
> Comparing COLVAR files in both of them (run-20steps & run-10steps/restart) ,  these two are not same.  
> 
> They show differences from 11th step onwards.  Following is the differences between two files.
> 
> run-20steps 
> 
>          0.0      5.66918      0.00000      0.00000      0.00000      0.00000
>          0.5      5.66873      0.00000      0.00000      0.00000      0.00000
>          1.0      5.67069      0.00000      0.00000      0.00000      0.00000
>          1.5      5.67606      0.00000      0.00000      0.00000      0.00000
>          2.0      5.68504      0.00000      0.00000      0.00000      0.00000
>          2.5      5.69723      0.00000      0.00000      0.00000      0.00000
>          3.0      5.71350      0.00000      0.00000      0.00000      0.00000
>          3.5      5.73302      0.00000      0.00000      0.00000      0.00000
>          4.0      5.75500      0.00000      0.00000      0.00000      0.00000
>          4.5      5.78081      0.00000      0.00000      0.00000      0.00000
>          5.0      5.80860      0.00000      0.00000      0.00000      0.00000
>          5.5      5.83979      0.00000      0.00000      0.00000      0.00000
>          6.0      5.87412      0.00000      0.00000      0.00000      0.00000
>          6.5      5.91052      0.00000      0.00000      0.00000      0.00000
>          7.0      5.95146      0.00000      0.00000      0.00000      0.00000
>          7.5      5.99398      0.00000      0.00000      0.00000      0.00000
>          8.0      6.03912      0.00000      0.00000      0.00000      0.00000
>          8.5      6.08574      0.00000      0.00000      0.00000      0.00000
>          9.0      6.13265      0.00000      0.00000      0.00000      0.00000
>          9.5      6.18166      0.00000      0.00000      0.00000      0.00000
>         10.0      6.23256      0.00000      0.00000      0.00000      0.00000
> 
> run-10steps/restart :
> 
> 
>          0.0      5.66918      0.00000      0.00000      0.00000      0.00000
>          0.5      5.66873      0.00000      0.00000      0.00000      0.00000
>          1.0      5.67069      0.00000      0.00000      0.00000      0.00000
>          1.5      5.67606      0.00000      0.00000      0.00000      0.00000
>          2.0      5.68504      0.00000      0.00000      0.00000      0.00000
>          2.5      5.69723      0.00000      0.00000      0.00000      0.00000
>          3.0      5.71350      0.00000      0.00000      0.00000      0.00000
>          3.5      5.73302      0.00000      0.00000      0.00000      0.00000
>          4.0      5.75500      0.00000      0.00000      0.00000      0.00000
>          4.5      5.78081      0.00000      0.00000      0.00000      0.00000
>          5.0      5.80860      0.00000      0.00000      0.00000      0.00000
>          5.0      5.80860      0.00000      0.00000      0.00000      0.00000
>          5.5      5.83553      0.00000      0.00000      0.00000      0.00000
>          6.0      5.86568      0.00000      0.00000      0.00000      0.00000
>          6.5      5.89804      0.00000      0.00000      0.00000      0.00000
>          7.0      5.93505      0.00000      0.00000      0.00000      0.00000
>          7.5      5.97381      0.00000      0.00000      0.00000      0.00000
>          8.0      6.01535      0.00000      0.00000      0.00000      0.00000
>          8.5      6.05853      0.00000      0.00000      0.00000      0.00000
>          9.0      6.10216      0.00000      0.00000      0.00000      0.00000
>          9.5      6.14804      0.00000      0.00000      0.00000      0.00000
>         10.0      6.19596      0.00000      0.00000      0.00000      0.00000
> 
> 
> After restart, both files do not reproduce the same numbers. I expect both runs should produce similar output. I tried many options, but nothing helped me.  Please help me in this regard.
> 
> Thanks.
> 
> 
> Regards,
> Sandeep
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
> <run-20steps.tar.gz><run-10steps.tar.gz>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20111124/644b8f99/attachment.html>


More information about the CP2K-user mailing list