URL:
<http://gna.org/bugs/?func=detailitem&item_id=6503>
Summary: Uncaught nan in xh_vect
Project: relax
Submitted by: macraild
Submitted on: Wednesday 08/02/2006 at 10:49
Category: None
Priority: 5 - Normal
Severity: 2 - Minor
Status: None
Privacy: Public
Assigned to: macraild
Originator Name:
Originator Email:
Open/Closed: Open
Release: Repository: 1.2 line
Operating System: None
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Details:
Through a typo in my script, I created a state in which the het nucleus and
the proton were set to the same atom. This error was not caught, and xh_vect
was set to array([nan, nan, nan])
Obviously, this caused problems, but again the errors were not caught:
Grid searches failed with:
Unconstrained grid search size: 11 (constraints may decrease this
size).
Grid search
~~~~~~~~~~~
Searching the grid.
Parameter values: array([ 0.])
Function value: 1.0000000000000001e+300
Iterations: 11
Function calls: 11
Gradient calls: 0
Hessian calls: 0
Warning: None
and then minimisation gets to:
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: nan
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.])
fk: nan
and then seems stuck in a loop (I guess waiting for nan to reach some
tolerance?)
Obviously the original error is easy to catch, but very different errors
could easily have the same effect in the grid search and minimiser, so the
question is how to catch things there?
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