I'm still failing on the grid search, both BFGS and the Newton +backtracking tests (though the reasons for failure are new).
For the grid search I have: Parameter values: array([ 1., 0., 0.]) Function value: 3.9844117908982244 Iterations: 1331 Function calls: 1331 Gradient calls: 0 Hessian calls: 0 Warning: None The chi-squared value of '3.9844117908982244' should be within +/- 9.9999999999999995e-21 of 3.9844117908982288. For both BFGS tests: Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 4.1720494200991728e-21 Iterations: 157 Function calls: 699 Gradient calls: 164 Hessian calls: 0 Warning: None The te value of '2047.9999998929304' should be within +/- 1e-08 of 2048.0. And for the Newton+backtracking test: Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 7.5138787163096146e-28 Iterations: 18 Function calls: 96 Gradient calls: 23 Hessian calls: 18 Warning: None The function count of '96.0' should be greater than 55.0. My suggestions: It was quite appropriate to test finite values with a relative tolerance of 1e-8. This is the test that should be applied for the grid search chi2 and all finite parameter values. It is clearly not appropriate to test finite chi2 values to an absolute tolerance of 1e-20. Rather, use the relative 1e-8 tolerance for finite chi2 and a simple chi2 < 1e-20 test for values expected to be (close to) zero. Obviously the Newton failure there is a simple typo Chris On Thu, 2006-10-26 at 19:32 +1000, Edward d'Auvergne wrote: > I've overhauled the optimisation tests. This improves the > optimisation tests and makes them a little more lenient to allow for > machine precision and round-off error artifacts on different > architectures, operating systems, etc. This has been applied to the > 1.2 line and also ported to the 1.3 line. Many of the changes > suggested in this thread have been incorporated. The full details of > the changes can be seen in the commit message located at > https://mail.gna.org/public/relax-commits/2006-10/msg00106.html > (Message-id: <[EMAIL PROTECTED]>). > > If the test suite still fails on certain architectures, please report > the results and the tests will then be loosened. > > Edward > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-devel mailing list > [email protected] > > 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-devel > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] 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-devel
