[CP2K:3772] Remove fixed_atoms after few steps during optimization

Sandeep Kumar Reddy kuma... at gmail.com
Wed Mar 28 11:23:40 CEST 2012


I am sorry. I misguided myself  because i have seen this  OFF work in few
places in reg-tests infront of
other keywords.

Thanks for prompt reply.

Regards,
Sandeep

On Wed, Mar 28, 2012 at 2:40 PM, Teodoro Laino <teodor... at gmail.com>wrote:

> Can you tell us where did you find written that the section "CONSTRAINT"
> is accepting a section parameter? (i.e. the OFF reported below)
> the atoms are fixed because you enforce them to be fixed.
>
> Teo
>
>
> On Mar 28, 2012, at 10:56 AM, Sandeep Kumar Reddy wrote:
>
> [..]
>   &CONSTRAINT *OFF *
>     &FIXED_ATOMS
>       LIST 1
>     &END FIXED_ATOMS
>   &END CONSTRAINT
> [..]
>
>
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