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

[Stefan Norberg]

Quick comment... I seen that happen if you include gsas data and has way too many peaks in your modelling. A good starting d-spacing cut-off is 1Å.



Cheers

  Stefan @ Chalmers, Sweden







________________________________
From: helen.playford at stfc.ac.uk [helen.playford at stfc.ac.uk]
Sent: Friday, May 23, 2014 17:34
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] Info> Fitting offset of neutron scattering data required

Hi Brad,

That sounds like it could be a memory issue, although it’s odd that you get no error message. Could you perhaps zip up the files you are using and send them to me and I will take a look?

Best wishes,
Helen

From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Bradley Losey
Sent: 23 May 2014 15:35
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] Info> Fitting offset of neutron scattering data required

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<mailto: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<mailto: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<tel:919-515-8924>


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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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