URL:
<http://gna.org/bugs/?14173>
Summary: FAIL: Constrained BFGS opt, backtracking line
search {S2=0.970, te=2048, Rex=0.149}
Project: relax
Submitted by: jhowarth
Submitted on: Saturday 08/22/2009 at 23:29
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:
On x86_64 Darwin9, the first "System/ functional tests" failure is...
======================================================================
FAIL: Constrained BFGS opt, 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=('bfgs', '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.
Quasi-Newton BFGS minimisation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
k: 0 xk: array([ 1., 0., 0.])
fk: 3.9844117908982288
Parameter values: array([ 0.90905502, 74.36929555, 1.22310091])
Function value: -1447.7789206950388
Iterations: 37
Function calls: 93
Gradient calls: 38
Hessian calls: 0
Warning: None
k: 1 xk: array([ 0.90905502, 74.36929555, 1.22310091])
fk: 48.121412825285702
Entering sub-algorithm.
Quasi-Newton BFGS minimisation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
k: 0 xk: array([ 0.90905502, 74.36929555, 1.22310091])
fk: 46.071579585447914
Parameter values: array([ 9.89561039e-01, 4.08922109e+02,
1.27899123e-01])
Function value: 1.5767185067260114
Iterations: 37
Function calls: 217
Gradient calls: 38
Hessian calls: 0
Warning: None
k: 2 xk: array([ 9.89561039e-01, 4.08922109e+02, 1.27899123e-01])
fk: 3.6265517465638006
Entering sub-algorithm.
Quasi-Newton BFGS minimisation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
k: 0 xk: array([ 9.89561039e-01, 4.08922109e+02,
1.27899123e-01])
fk: 3.6265517465638006
Parameter values: array([ 9.73633151e-01, 8.48431728e+02,
1.26143572e-01])
Function value: 2.1470571530359464
Iterations: 31
Function calls: 209
Gradient calls: 32
Hessian calls: 0
Warning: None
k: 3 xk: array([ 9.73633151e-01, 8.48431728e+02, 1.26143572e-01])
fk: 2.1470571530359464
Entering sub-algorithm.
Quasi-Newton BFGS minimisation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
k: 0 xk: array([ 9.73633151e-01, 8.48431728e+02,
1.26143572e-01])
fk: 2.1470571530359464
Parameter values: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
Function value: 1.8482209205758816e-23
Iterations: 41
Function calls: 96
Gradient calls: 42
Hessian calls: 0
Warning: None
k: 4 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01])
fk: 1.8482209205758816e-23
Entering sub-algorithm.
Quasi-Newton BFGS minimisation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
k: 0 xk: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
fk: 1.8482209205758816e-23
Parameter values: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
Function value: 1.7411205885326255e-23
Iterations: 1
Function calls: 16
Gradient calls: 2
Hessian calls: 0
Warning: None
k: 5 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01])
fk: 1.7411205885326255e-23
Entering sub-algorithm.
Quasi-Newton BFGS minimisation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
k: 0 xk: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
fk: 1.7411205885326255e-23
Parameter values: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
Function value: 5.259250396769747e-24
Iterations: 12
Function calls: 70
Gradient calls: 13
Hessian calls: 0
Warning: None
k: 6 xk: array([ 9.70000000e-01, 2.04800000e+03, 1.49000000e-01])
fk: 5.259250396769747e-24
Entering sub-algorithm.
Quasi-Newton BFGS minimisation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
k: 0 xk: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
fk: 5.259250396769747e-24
Parameter values: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
Function value: 5.2479491342506911e-24
Iterations: 3
Function calls: 57
Gradient calls: 4
Hessian calls: 0
Warning: None
Parameter values: array([ 9.70000000e-01, 2.04800000e+03,
1.49000000e-01])
Function value: 5.2479491342506911e-24
Iterations: 162
Function calls: 758
Gradient calls: 169
Hessian calls: 0
Warning: None
Traceback (most recent call last):
File "/sw/lib/relax-py26/test_suite/system_tests/model_free.py", line 338,
in test_opt_constr_bfgs_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 1109,
in value_test
self.assertEqual(spin.iter, iter, 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: 64bit
Machine: i386
Processor: i386
Python version: 2.6.2
numpy version: 1.3.0
s2: 0.9699999999999785
te: 2047.9999999962433
rex: 0.14900000000039709
chi2: 5.2479491342506911e-24
iter: 162
f_count: 758
g_count: 169
h_count: 0
warning: None
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?14173>
_______________________________________________
Message sent via/by Gna!
http://gna.org/
[bug #14173] FAIL: Constrained BFGS opt, backtracking line search {S2=0.970, te=2048, Rex=0.149}