Follow-up Comment #3, bug #14176 (project relax):
Test does actually fail on i386 Darwin9 as well as x86_64 Darwin9...
FAIL: Constrained Newton opt, GMW Hessian mod, 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=('newton', 'gmw', '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.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: More and Thuente 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: 9
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: More and Thuente 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([ 9.69999996e-01, 2.04799919e+03,
1.49000073e-01])
Function value: -2.0498231272415968
Iterations: 15
Function calls: 73
Gradient calls: 73
Hessian calls: 15
Warning: None
k: 2 xk: array([ 9.69999996e-01, 2.04799919e+03, 1.49000073e-01])
fk: 2.3886847781949838e-13
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: More and Thuente line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: array([ 9.69999996e-01, 2.04799919e+03,
1.49000073e-01])
fk: 2.3886847781949838e-13
Parameter values: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
Function value: 5.9901622412100428e-25
Iterations: 1
Function calls: 3
Gradient calls: 3
Hessian calls: 1
Warning: None
k: 3 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01])
fk: 5.9901622412100428e-25
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: More and Thuente 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: 5.9901622412100428e-25
Parameter values: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
Function value: 1.3932251944754991e-27
Iterations: 1
Function calls: 3
Gradient calls: 3
Hessian calls: 1
Warning: None
k: 4 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01])
fk: 1.3932251944754991e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: More and Thuente 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: 1.3932251944754991e-27
Parameter values: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
Function value: 8.3312601381368332e-28
Iterations: 1
Function calls: 3
Gradient calls: 3
Hessian calls: 1
Warning: None
Parameter values: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
Function value: 8.3312601381368332e-28
Iterations: 22
Function calls: 91
Gradient calls: 91
Hessian calls: 22
Warning: None
relax> monte_carlo.setup(number=3)
relax> monte_carlo.create_data(method='back_calc')
relax> monte_carlo.initial_values()
relax> minimise(*args=('newton',), func_tol=1e-25, max_iterations=10000000,
constraints=True, scaling=True, verbosity=1)
Simulation 1
Simulation 2
Simulation 3
relax> monte_carlo.error_analysis(prune=0.0)
Traceback (most recent call last):
File "/sw/lib/relax-py26/test_suite/system_tests/model_free.py", line 610,
in test_opt_constr_newton_gmw_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: 0.9699999999999994
te: 2048.0000000000446
rex: 0.14900000000001609
chi2: 8.3312601381368332e-28
iter: 22
f_count: 91
g_count: 91
h_count: 22
warning: None
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[bug #14176] FAIL: Constrained Newton opt, GMW Hessian mod, More and Thuente line search {S2=0.970, te=2048, Rex=0.149}