URL:
<http://gna.org/bugs/?22032>
Summary: Minimisation explodes when using Grid_INC=None
Project: relax
Submitted by: tlinnet
Submitted on: Sun 11 May 2014 06:19:00 PM UTC
Category: relax's source code
Specific analysis category: Relaxation curve-fitting
Priority: 7 - High
Severity: 4 - Important
Status: None
Assigned to: None
Originator Name:
Originator Email:
Open/Closed: Open
Release: Branches
Discussion Lock: Any
Operating System: All systems
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Details:
The following script attached, shows that when using GRID=None, which is the
default parameters of
r2 (SQ CPMG - 599.89086170 MHz) 10.00
dw 0.0
pA 0.5
kex 10000.0
Then the minimisation makes a total failure.
Only do 2 iterations, and then quits.
The --numpy-raise does not make any difference.
Log, script and relax -i attached for a manual script.
Version 2 is for the automatic Relax_disp auto_analyses. protocol.
--------------------
Logarithmic barrier function
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: [ 1, 1, 0,
0.5, 1] fk: 1e+202
Entering sub-algorithm.
Simplex minimisation
~~~~~~~~~~~~~~~~~~~~
k: 0 xk: [ 1, 1, 0,
0.5, 1] fk: inf
Parameter values: [1.02, 1.02, 0.0001, 0.51000000000000001,
0.94999999999999996]
Function value: 9.999999999999999e+201
Iterations: 6
Function calls: 18
Gradient calls: 0
Hessian calls: 0
Warning: None
k: 1 xk: [ 1.02, 1.02, 0.0001,
0.51, 0.95] fk: 1e+202
Entering sub-algorithm.
Simplex minimisation
~~~~~~~~~~~~~~~~~~~~
k: 0 xk: [ 1.02, 1.02, 0.0001,
0.51, 0.95] fk: 1e+202
Parameter values: [1.02, 1.02, 0.0001, 0.51000000000000001,
0.94999999999999996]
Function value: 9.999999999999999e+201
Iterations: 1
Function calls: 8
Gradient calls: 0
Hessian calls: 0
Warning: None
Parameter values: [1.02, 1.02, 0.0001, 0.51000000000000001,
0.94999999999999996]
Function value: 9.999999999999999e+201
Iterations: 7
Function calls: 26
Gradient calls: 0
Hessian calls: 0
Warning: None
Optimised parameter values:
r2 (SQ CPMG - 599.89086170 MHz) 10.199999999999999
r2 (SQ CPMG - 499.89086170 MHz) 10.199999999999999
dw 0.000100000000000
pA 0.510000000000000
kex 9500.000000000000000
relax> eliminate(function=None, args=None)
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File Attachments:
-------------------------------------------------------
Date: Sun 11 May 2014 06:19:00 PM UTC Name: CR72_Grid_explode.py Size: 24kB
By: tlinnet
<http://gna.org/bugs/download.php?file_id=20723>
-------------------------------------------------------
Date: Sun 11 May 2014 06:19:00 PM UTC Name: LOG.log Size: 60kB By: tlinnet
<http://gna.org/bugs/download.php?file_id=20724>
-------------------------------------------------------
Date: Sun 11 May 2014 06:19:00 PM UTC Name: relax_i.txt Size: 5kB By:
tlinnet
<http://gna.org/bugs/download.php?file_id=20725>
-------------------------------------------------------
Date: Sun 11 May 2014 06:19:00 PM UTC Name: CR72_Grid_explode2.py Size: 14kB
By: tlinnet
<http://gna.org/bugs/download.php?file_id=20726>
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?22032>
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[bug #22032] Minimisation explodes when using Grid_INC=None