[RMCProfile-users] Info> Fitting offset of neutron scattering data required

[Bradley Losey]

Thanks Chris,

I have managed to solve the issue with the "fitting offset", however, when
I start the simulation now it runs for approximately 3 - 5 minutes and then
dies.  It gives now error and has nothing in the .log file.  Any ideas on
what might be going wrong?

Thanks,
Brad


On Wed, May 21, 2014 at 5:33 PM, Chris Kerr <cjk34 at cam.ac.uk> wrote:

> As a guess, it could be that the number of data points in the S(Q) file
> does not correspond to the number given in the file header, so the code
> tries to read past the end of the file.
>
>
>
>
> Sent from Samsung tablet
>
>
> -------- Original message --------
> From: Bradley Losey
> Date:21/05/2014 20:31 (GMT+00:00)
> To: rmcprofile-users at rmcprofile.org
> Subject: [RMCProfile-users] Info> Fitting offset of neutron scattering
> data required
>
> I have been trying to fit a structure to both the g(r) and S(Q) data
> similar to what is done in the SF6 example.  I keep getting the following
> error message:
>
> At line 1478 of file ../main/rmcprofile_rmcaread.f90
> Fortran runtime error: End of file
>
> And when I compare the .log file for my simulation to that of the SF6
> simulation it appears to be getting hung up at the step:
>
> Info> Fitting offset of neutron scattering data required
>
> I have looked through my input files and everything seems to be correct.
> I do know that this is a problem with the S(Q) because when I do the
> simulation with just the g(r) it works fine.  Does anyone know exactly what
> this error is referring to?
>
> Thanks,
> Brad Losey
>
> --
> Brad Losey
> Ph.D Candidate
> Martin Group
> Dabney 816A
> 2620 Yarbrough Dr
> Raleigh, NC 27695-8204
> 919-515-8924
>
>
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> rmcprofile-users at rmcprofile.org
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>
>


-- 
Brad Losey
Ph.D Candidate
Martin Group
Dabney 816A
2620 Yarbrough Dr
Raleigh, NC 27695-8204
919-515-8924
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