On 10/20/06, Alexandar Hansen <[EMAIL PROTECTED]> wrote:
First, I tried the test-suite again, and it failed (new failures this time though :) )############################# # Results of the test suite # ############################# Updated to revision 2654: The model-free tests: Constrained BFGS opt, backtracking line search {S2=0.970, te=2048, Rex=0.149} ....... [ Failed ] Constrained BFGS opt, backtracking line search {S2=0.970, te=2048, Rex=0.149} ....... [ Failed ] 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 ]
I've deliberately started a new thread to talk about optimisation tests in the test suite. This originates from the post located at https://mail.gna.org/public/relax-devel/2006-10/msg00112.html (Message-id: <[EMAIL PROTECTED]>). These are new optimisation tests I have added. The problem with setting up these types of test is that machine precision and round-off error causes slightly different optimisation results on different systems (different numbers of iterations, function counts, gradient counts, etc). The model-free parameters should be, to within machine precision, the same each time. Things which may influence this are the CPU type, Python version, Numeric version, underlying C library, operating system, etc. Would you have the text output of one of these tests? Can you see if it is a model-free parameter or optimisation static causing the problem? I've tried the tests on Windows and exactly the same tests fail (excluding the third one). The problem is the chi-squared value is ~1e-24 when ~1e-27 was expected. Optimisation terminates a little earlier on Windows (less iterations of the optimisation algorithm). I'm wondering if testing the optimisation statistics is worthwhile in the test suite considering the variability? 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
