[CP2K:3636] Restart MD

Sandeep Kumar Reddy kuma... at gmail.com
Fri Nov 25 09:53:54 CET 2011


Dear Teo,
                Is that mean the problem is solved in new version of cp2k ?
Can i download latest cp2k tar file and run the system?

Thanks.

Regards,
Sandeep


On Fri, Nov 25, 2011 at 2:17 PM, Teodoro Laino <teodor... at gmail.com>wrote:

> Bug is fixed in the CVS: only in the main branch.
> 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>
>
>
>  --
> 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.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20111125/086ba722/attachment.html>


More information about the CP2K-user mailing list