Hi Ed, I posted a bug report. As you will see, I found also the problem in normal optimization at the end of each round for the 4 diffusion models (sphere, prolate, oblate and ellipsoid)... Also, I used the normal minimise library. After reading your mail, I tried to use the minfx library as I do in the 1.3 line, but simply making a link wouldn't completely work (the test-suite failing for the two last model-free tests : ========================== Constrained Newton opt, GMW Hessian mod, backtracking line search {S2=0.970, te=2048, Rex=0.149} [ Failed ] Constrained Newton opt, GMW Hessian mod, More and Thuente line search {S2=0.970, te=2048, Rex=0.149} [ Failed ] ========================== Moreover, the --debug option wouldn't give more details concerning the incorrect supply of the constraints... I'll try to dig further... Cheers Séb Edward d'Auvergne wrote: Hi Seb, That's an interesting one. That message is a debugging statement that should only be triggered if someone goes into the relax source code and tries to reprogram the constraints algorithm or tries to implement a completely new algorithm. It shouldn't appear in the 1.2 stable releases and I haven't seen it since I first coded the Method of Multipliers constraint algorithm. Which version of relax are you using? Are you using the minfx library which was spun off from relax (https://gna.org/projects/minfx/)? I think, though, that you would be highly capable of being able to debug the problem yourself, probably using solely print statements. The message comes from the minimise/method_of_multipliers.py file. It should only occur if either of the constraint matrices A and b returned by the model-free linear_constraints() method are set to None. This method is the same for the normal optimisation and Monte Carlo simulations, so I can't see what the problem is myself (well, more information about the problem would be required). The model-free minimise() method also is run almost identically by both the normal optimisation and the simulations. So debugging this one will be very simple (for me I'd need to be able to reproduce the problem exactly before I could even start, something I'm currently incapable of doing). Something has caused one of these functions to go a bit crazy, and if this occurs in the 1.2 line, and we can come up with a fix, I'll then release a new version of relax. Could you make a bug report for this? Cheers, Edward On Mon, Apr 7, 2008 at 9:40 PM, Sébastien Morin <sebastien.morin.1@xxxxxxxxx> wrote:Hi, I am using the full_analysis.py script and got an intriguing warning in the "final" step. It seems there is a problem with the setting of the constraints for the minimise() function during monte carlo simulations... ================== 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. ... ================== This problem arises for every single simulation. Is this a serious problem ? Will the simulated errors be erroneous or is this just a warning ? Does anyone have a clue about the reason for that ? Thanks ! Sébastien :) _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list relax-users@xxxxxxx To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users |