[CP2K:2544] possible bug in flexible cell integrator in case of constraints

Laino Teodoro teodor... at gmail.com
Thu Feb 11 22:34:17 UTC 2010

thanks Csilla,
the patch is in the CVS.

On 10 Feb 2010, at 12:38, Csilla Varnai wrote:

> Hi,
> In npt_f subroutine (integrator.F) vector_v is not given any  
> initial value, but in the rattle-roll loop vector_v is passed to  
> rattle_roll_setup as an input variable instead of tmp%scale_v*tmp% 
> poly_v that is used in the shake-roll loop.
> Am I right that this is a bug? I've attached a patch that could fix  
> this, making it consistent with the other subroutines of  
> integrator.F, too.
> Regards,
> Csilla
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