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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