Re: The constraints have been incorrectly supplied. -- December 09, 2007 - 15:13

Hi,

A bug report will still be very useful, especially if someone else
encounters the problem.  If you could create this report, maybe attach
the full_analysis.py script, and try to describe as much as possible,
it would be much appreciated.  I may if enough details are given
(excluding the relaxation data) be able to then hunt down the bug.

Cheers,

Edward



On Dec 3, 2007 6:17 PM, Douglas Kojetin <douglas.kojetin@xxxxxxxxx> wrote:
> Hi Edward,
>
> I am unable to reproduce this error with published data and would
> prefer to wait until the data is published to post a save file for
> debugging.  I would be happy to create a bug report and attach a save
> state as soon as the data from which the error occurs is published.
>
> Thanks,
> Doug
>
>
>
> On Nov 17, 2007, at 12:59 PM, Edward d'Auvergne wrote:
>
>
> > Hi,
> >
> > Hmmmm...  I haven't seen this one before either.  Is this error from
> > relax 1.2 release or the repository copy?  The easiest for me to
> > fix the
> > problem would be if you could create a detailed bug report, and
> > attach a
> > save state file from between the monte_carlo.initial_values() and the
> > minimise() user functions.
> >
> > Cheers,
> >
> > Edward
> >
> >
> > On Sat, 2007-11-17 at 12:44 -0500, Douglas Kojetin wrote:
> > > Hi,
> > >
> > > I am running the final optimization for the full_analysis.py
> > > protocol, and the minimize call is reporting something I've never
> > > encountered before:
> > >
> > > ...snip
> > > The model from the run 'ellipsoid' has been selected.
> > >
> > > relax> fix(run='final', element='diff', fixed=1)
> > >
> > > relax> monte_carlo.setup(run='final', number=200)
> > >
> > > relax> monte_carlo.create_data(run='final', method='back_calc')
> > >
> > > relax> monte_carlo.initial_values(run='final')
> > >
> > > relax> minimise(*args=('newton',), run='final', func_tol=1e-25,
> > > max_iterations=10000000, constraints=1, scaling=1, print_flag=1)
> > > Simulation 1
> > > The constraints have been incorrectly supplied.
> > > Simulation 2
> > > The constraints have been incorrectly supplied.
> > > Simulation 3
> > > The constraints have been incorrectly supplied.
> > > Simulation 4
> > > The constraints have been incorrectly supplied.
> > > Simulation 5
> > >
> > > Script execution cancelled.
> > >
> > > Any ideas?
> > >
> > > Thanks,
> > >
> > > Doug
> > >
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