[CP2K:2544] possible bug in flexible cell integrator in case of constraints
teodor... at gmail.com
Thu Feb 11 22:34:17 UTC 2010
the patch is in the CVS.
On 10 Feb 2010, at 12:38, Csilla Varnai wrote:
> 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.
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