Follow-up Comment #1, bug #14174 (project relax): Same failure on i386 Darwin9... ====================================================================== FAIL: Constrained BFGS opt, More and Thuente line search {S2=0.970, te=2048, Rex=0.149} ---------------------------------------------------------------------- relax> pipe.create(pipe_name='mf', pipe_type='mf') relax> sequence.read(file='noe.500.out', dir='/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149', mol_name_col=None, res_num_col=0, res_name_col=1, spin_num_col=None, spin_name_col=None, sep=None) Opening the file '/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149/noe.500.out' for reading. Mol_name Res_num Res_name Spin_num Spin_name None 1 GLY None None None 2 ALA None None relax> relax_data.read(ri_label='R1', frq_label='600', frq=600000000.0, file='r1.600.out', dir='/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149', mol_name_col=None, res_num_col=0, res_name_col=1, spin_num_col=None, spin_name_col=None, data_col=2, error_col=3, sep=None) Opening the file '/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149/r1.600.out' for reading. relax> relax_data.read(ri_label='R2', frq_label='600', frq=600000000.0, file='r2.600.out', dir='/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149', mol_name_col=None, res_num_col=0, res_name_col=1, spin_num_col=None, spin_name_col=None, data_col=2, error_col=3, sep=None) Opening the file '/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149/r2.600.out' for reading. relax> relax_data.read(ri_label='NOE', frq_label='600', frq=600000000.0, file='noe.600.out', dir='/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149', mol_name_col=None, res_num_col=0, res_name_col=1, spin_num_col=None, spin_name_col=None, data_col=2, error_col=3, sep=None) Opening the file '/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149/noe.600.out' for reading. relax> relax_data.read(ri_label='R1', frq_label='500', frq=500000000.0, file='r1.500.out', dir='/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149', mol_name_col=None, res_num_col=0, res_name_col=1, spin_num_col=None, spin_name_col=None, data_col=2, error_col=3, sep=None) Opening the file '/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149/r1.500.out' for reading. relax> relax_data.read(ri_label='R2', frq_label='500', frq=500000000.0, file='r2.500.out', dir='/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149', mol_name_col=None, res_num_col=0, res_name_col=1, spin_num_col=None, spin_name_col=None, data_col=2, error_col=3, sep=None) Opening the file '/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149/r2.500.out' for reading. relax> relax_data.read(ri_label='NOE', frq_label='500', frq=500000000.0, file='noe.500.out', dir='/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149', mol_name_col=None, res_num_col=0, res_name_col=1, spin_num_col=None, spin_name_col=None, data_col=2, error_col=3, sep=None) Opening the file '/sw/lib/relax-py26/test_suite/shared_data/model_free/S2_0.970_te_2048_Rex_0.149/noe.500.out' for reading. relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0, angle_units='deg', param_types=0, spheroid_type=None, fixed=True) relax> value.set(val=1.0200000000000001e-10, param='bond_length', spin_id=None) relax> value.set(val=-0.00015999999999999999, param='csa', spin_id=None) relax> value.set(val='15N', param='heteronucleus', spin_id=None) relax> value.set(val='1H', param='proton', spin_id=None) relax> model_free.select_model(model='m4', spin_id=None) relax> value.set(val=[1.0, 0.0, 0.0], param=['S2', 'te', 'Rex'], spin_id=None) relax> minimise(*args=('bfgs', 'mt'), func_tol=1e-25, max_iterations=10000000, constraints=True, scaling=True, verbosity=1) Only the model-free parameters for single spins will be used. Fitting to spin ':2&:ALA' ~~~~~~~~~~~~~~~~~~~~~~~~~ Method of Multipliers ~~~~~~~~~~~~~~~~~~~~~ k: 0 xk: array([ 1., 0., 0.]) fk: 3.9844117908982288 Entering sub-algorithm. Quasi-Newton BFGS minimisation ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Line search: More and Thuente line search. k: 0 xk: array([ 1., 0., 0.]) fk: 3.9844117908982288 Parameter values: array([ 0.90905506, 74.36943011, 1.22310156]) Function value: -1447.7789206948671 Iterations: 22 Function calls: 50 Gradient calls: 50 Hessian calls: 0 Warning: None k: 1 xk: array([ 0.90905506, 74.36943011, 1.22310156]) fk: 48.121371716752257 Entering sub-algorithm. Quasi-Newton BFGS minimisation ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Line search: More and Thuente line search. k: 0 xk: array([ 0.90905506, 74.36943011, 1.22310156]) fk: 46.071517922561874 Parameter values: array([ 9.94936631e-01, 8.81385060e+01, -3.79281068e-05]) Function value: 1.9644199905673625 Iterations: 38 Function calls: 128 Gradient calls: 128 Hessian calls: 0 Warning: The gradient at point 0 of this line search is positive, ie p is not a descent direction and the line search will not work. (fatal minimisation error). k: 2 xk: array([ 9.94936631e-01, 8.81385060e+01, -3.79281068e-05]) fk: 144.63923557105986 Entering sub-algorithm. Quasi-Newton BFGS minimisation ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Line search: More and Thuente line search. k: 0 xk: array([ 9.94936631e-01, 8.81385060e+01, -3.79281068e-05]) fk: 4.014705347144286 Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: -7.1927064423000128e-05 Iterations: 56 Function calls: 129 Gradient calls: 129 Hessian calls: 0 Warning: None k: 3 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 1.6352573249506989e-20 Entering sub-algorithm. Quasi-Newton BFGS minimisation ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Line search: More and Thuente line search. k: 0 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 1.6352573249506989e-20 Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 2.6899730031345977e-21 Iterations: 1 Function calls: 4 Gradient calls: 4 Hessian calls: 0 Warning: None k: 4 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 2.6899730031345977e-21 Entering sub-algorithm. Quasi-Newton BFGS minimisation ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Line search: More and Thuente line search. k: 0 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 2.6899730031345977e-21 Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 4.7647467884964078e-23 Iterations: 2 Function calls: 7 Gradient calls: 7 Hessian calls: 0 Warning: None k: 5 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 4.7647467884964078e-23 Entering sub-algorithm. Quasi-Newton BFGS minimisation ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Line search: More and Thuente line search. k: 0 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 4.7647467884964078e-23 Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 4.7647467884964078e-23 Iterations: 1 Function calls: 68 Gradient calls: 68 Hessian calls: 0 Warning: None Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 4.7647467884964078e-23 Iterations: 120 Function calls: 386 Gradient calls: 386 Hessian calls: 0 Warning: None Traceback (most recent call last): File "/sw/lib/relax-py26/test_suite/system_tests/model_free.py", line 395, in test_opt_constr_bfgs_mt_S2_0_970_te_2048_Rex_0_149 self.value_test(spin, select, s2, te, rex, chi2, iter, f_count, g_count, h_count, warning) File "/sw/lib/relax-py26/test_suite/system_tests/model_free.py", line 1110, in value_test self.assertEqual(spin.f_count, f_count, msg=mesg) AssertionError: Optimisation failure. System: Darwin Release: 9.8.0 Version: Darwin Kernel Version 9.8.0: Wed Jul 15 16:55:01 PDT 2009; root:xnu-1228.15.4~1/RELEASE_I386 Win32 version: Distribution: Architecture: 32bit Machine: i386 Processor: i386 Python version: 2.6.2 numpy version: 1.3.0 s2: 0.9700000000000604 te: 2048.0000000114997 rex: 0.14899999999886168 chi2: 4.7647467884964078e-23 iter: 120 f_count: 386 g_count: 386 h_count: 0 warning: None _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?14174> _______________________________________________ Message sent via/by Gna! http://gna.org/