I'm not entirely sure what the processor specs are, but I'm running this on
a 64 bit system running RedHat 7 (??). I haven't had any issues prior to
this due to a different platform.
This is the last thing to happen before the RelaxError:
Fitting to residue: 23 G
~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 1.20000000e+04, 9.00000000e-01, 5.00000000e+00])
fk: 327.68236595759424
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified
Cholesky algorithm.
k: 0 xk: array([ 1.20000000e+04, 9.00000000e-01,
5.00000000e+00]) fk: 327.68236595759424
Parameter values: array([ 2.97262710e+03, 2.75282891e-01,
2.22776495e+01])
Function value: 1.1399366931634486e-11
Iterations: 7
Function calls: 16
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 1 xk: array([ 2.97262710e+03 , 2.75282891e-01,
2.22776495e+01]) fk: 1.1399366931634486e-11
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified
Cholesky algorithm.
k: 0 xk: array([ 2.97262710e+03, 2.75282891e-01,
2.22776495e+01]) fk: 1.1399366931634486e-11
Parameter values: array([ 2.97262779e+03, 2.75282907e-01,
2.22776492e+01])
Function value: 1.368250643042848e-23
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 2.97262779e+03, 2.75282907e-01,
2.22776492e+01])
fk: 1.368250643042848e-23
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified
Cholesky algorithm.
k: 0 xk: array([ 2.97262779e+03, 2.75282907e-01,
2.22776492e+01]) fk: 1.368250643042848e-23
Parameter values: array([ 2.97262779e+03, 2.75282907e-01,
2.22776492e+01])
Function value: 2.5466842239831223e-29
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.97262779e+03, 2.75282907e-01,
2.22776492e+01])
fk: 2.5466842239831223e-29
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified
Cholesky algorithm.
k: 0 xk: array([ 2.97262779e+03 , 2.75282907e-01,
2.22776492e+01]) fk: 2.5466842239831223e-29
Parameter values: array([ 2.97262779e+03, 2.75282907e-01,
2.22776492e+01])
Function value: 0.0
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: array([ 2.97262779e+03, 2.75282907e-01,
2.22776492e+01])
Function value: 0.0
Iterations: 10
Function calls: 25
Gradient calls: 14
Hessian calls: 10
Warning: None
RelaxError: The invalid chi-squared floating point value of infinity has
occurred.
On 11/6/06, Gary S. Thompson <garyt@xxxxxxxxxxxxxxx> wrote:
> Chris MacRaild wrote:
>
> >Hi Alex,
> >
> >I can't reproduce this with my own data, so I suspect its something to
> >do with either your data or the way relax is handling it. There are a
> >few things you could do to try and track this down. First try running
> >your script with the --debug flag. This should cause relax to save state
> >in response to the error. You can then load this state in an interactive
> >relax session and explore the data to find any sign of the problems. You
> >will want to type:
> >
> >self.relax.data.res[run_name][index]
> >
> >(where index is any integer from 0 to the number of residues you have)
> >This will give you all the residue specific data for this residue. Check
> >whether chi2 is finite (in which case that residue is probably not the
> >cause of your problems), and check that the relax_data and relax_error
> >fields match your expectations.
> >
> >Hope that helps,
> >Chris
> >
> >
> One other question to ask here is what architecture are you running this
> on. It isn't a powerpc based mac, an sgi or a sun by any chance? The
> code in float.py has only been tested on intel based platforms (linux
> x86 and windows) currently.....
>
> regards
> gary
>
> --
>
-------------------------------------------------------------------
> Dr Gary Thompson
> Astbury Centre for Structural Molecular Biology,
> University of Leeds, Astbury Building,
> Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024
> email: garyt@xxxxxxxxxxxxxxx Fax +44-113-2331407
>
-------------------------------------------------------------------
>
>
>
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Re: [bug #7641] Infinite Chi2 warning