URL: <http://gna.org/bugs/?14177> Summary: FAIL: Constrained Newton opt, GMW Hessian mod, backtracking line search {S2=0.970, te=2048, Rex=0.149} Project: relax Submitted by: jhowarth Submitted on: Saturday 08/22/2009 at 23:52 Category: relax's source code Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: 1.3.4 Operating System: Mac OS X (Intel) _______________________________________________________ Details: Failure on i386 Darwin9... ====================================================================== FAIL: Constrained Newton opt, GMW Hessian mod, backtracking 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=('newton', 'gmw', 'back'), 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. Newton minimisation ~~~~~~~~~~~~~~~~~~~ Line search: Backtracking line search. Hessian modification: The Gill, Murray, and Wright modified Cholesky algorithm. k: 0 xk: array([ 1., 0., 0.]) fk: 3.9844117908982288 Parameter values: array([ 0.90905499, 74.36909171, 1.22310096]) Function value: -1447.7789206948949 Iterations: 4 Function calls: 9 Gradient calls: 5 Hessian calls: 4 Warning: None k: 1 xk: array([ 0.90905499, 74.36909171, 1.22310096]) fk: 48.121433050621448 Entering sub-algorithm. Newton minimisation ~~~~~~~~~~~~~~~~~~~ Line search: Backtracking line search. Hessian modification: The Gill, Murray, and Wright modified Cholesky algorithm. k: 0 xk: array([ 0.90905499, 74.36909171, 1.22310096]) fk: 46.071609923379611 Parameter values: array([ 9.69999986e-01, 2.04799695e+03, 1.49000257e-01]) Function value: -2.0498231272384211 Iterations: 11 Function calls: 37 Gradient calls: 12 Hessian calls: 11 Warning: None k: 2 xk: array([ 9.69999986e-01, 2.04799695e+03, 1.49000257e-01]) fk: 3.4146682799824556e-12 Entering sub-algorithm. Newton minimisation ~~~~~~~~~~~~~~~~~~~ Line search: Backtracking line search. Hessian modification: The Gill, Murray, and Wright modified Cholesky algorithm. k: 0 xk: array([ 9.69999986e-01, 2.04799695e+03, 1.49000257e-01]) fk: 3.4146682799824556e-12 Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 1.2379223768675724e-22 Iterations: 1 Function calls: 3 Gradient calls: 2 Hessian calls: 1 Warning: None k: 3 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 1.2379223768675724e-22 Entering sub-algorithm. Newton minimisation ~~~~~~~~~~~~~~~~~~~ Line search: Backtracking line search. Hessian modification: The Gill, Murray, and Wright modified Cholesky algorithm. k: 0 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 1.2379223768675724e-22 Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 1.3665266741221612e-27 Iterations: 1 Function calls: 3 Gradient calls: 2 Hessian calls: 1 Warning: None k: 4 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 1.3665266741221612e-27 Entering sub-algorithm. Newton minimisation ~~~~~~~~~~~~~~~~~~~ Line search: Backtracking line search. Hessian modification: The Gill, Murray, and Wright modified Cholesky algorithm. k: 0 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) fk: 1.3665266741221612e-27 Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 7.3040158179665562e-28 Iterations: 1 Function calls: 3 Gradient calls: 2 Hessian calls: 1 Warning: None Parameter values: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01]) Function value: 7.3040158179665562e-28 Iterations: 18 Function calls: 55 Gradient calls: 23 Hessian calls: 18 Warning: None Traceback (most recent call last): File "/sw/lib/relax-py26/test_suite/system_tests/model_free.py", line 546, in test_opt_constr_newton_gmw_back_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: 0.9699999999999994 te: 2048.0000000000455 rex: 0.14900000000001823 chi2: 7.3040158179665562e-28 iter: 18 f_count: 55 g_count: 23 h_count: 18 warning: None _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?14177> _______________________________________________ Message sent via/by Gna! http://gna.org/