[RMCProfile-users] Issue with multiple scattering paths - EXAFS

[Martin Schon]

Hi Yuanpeng,

Thank you so much for looking into it. I was indeed running the 6.7.7 version. Now with 6.6.8 the multiple scattering paths work well. Sorry for bothering you with such a trivial issue. 

But I have to bother you once more, because now, I'm running into two more issues with these data sets:

1. When I do the fitting, chi^2 increases for long periods of time. So I'm trying FIT_OPTIMIZATION to fix that. However, when I do that (see attached NiO_V2.dat file for which parameters I use), the simulation runs till it hits the saving point and then I get the following error:

 forrtl: severe (408): fort: (8): Attempt to fetch from allocatable variable DIFF3DRESDER when it is not allocated
Image              PC                Routine            Line        Source
rmcprofile.exe     00007FF6AB928DE1  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6AB7FC2DD  MOD_RMCA_mp_RES_D        7732  rmcprofile_rmca.f90
rmcprofile.exe     00007FF6AB7B2BE5  MOD_RMCA_mp_RMCA_        3572  rmcprofile_rmca.f90
rmcprofile.exe     00007FF6AB5CB9FC  MAIN__                   1507  rmcprofile.f90
rmcprofile.exe     00007FF6ABA39412  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6ABA452E8  Unknown               Unknown  Unknown
KERNEL32.DLL       00007FF99DA46FD4  Unknown               Unknown  Unknown
ntdll.dll          00007FF99F5DCEC1  Unknown               Unknown  Unknown


Do I somehow need to specify how the weights are adjusted for the fit optimization to work?


2. I am trying to constrain the coordination number with AVERAGE_COORDINATION_CONSTRAINTS, but the simulation crashed before even running the first iteration with the following error

forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read
Image              PC                Routine            Line        Source
rmcprofile.exe     00007FF6AB926AE8  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6AB94BEB5  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6AB874DEF  MOD_RMCA_READ_DAT        5156  rmcprofile_rmcaread.f90
rmcprofile.exe     00007FF6AB5C84AF  MAIN__                   1289  rmcprofile.f90
rmcprofile.exe     00007FF6ABA39412  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6ABA452E8  Unknown               Unknown  Unknown
KERNEL32.DLL       00007FF99DA46FD4  Unknown               Unknown  Unknown
ntdll.dll          00007FF99F5DCEC1  Unknown               Unknown  Unknown


Both are probably user error, but I can't figure out how to fix it and any input would be greatly appreciated. I attached the .dat file with both of the problematic commands right before the END command and I ran it on the data set I already sent you. Let me know if I should open a new thread on the mailing list for this.

I'm pretty excited for the RMC profile results for my datasets, since there seems to be an amorphous to amorphous phase transition and it would be really interesting to model this beyond standard EXAFS!


Thank you!

Cheers,
Martin




-----Original Message-----
From: Zhang, Yuanpeng <zyroc1990 at gmail.com> 
Sent: Saturday, October 10, 2020 7:08 PM
To: rmcprofile-users at shadow.nd.rl.ac.uk; rmcprofile-users at rmcprofile.org
Cc: Martin Schon <martin.schon at ucalgary.ca>
Subject: Re: [RMCProfile-users] Issue with multiple scattering paths - EXAFS

[△EXTERNAL]



Hi Martin,

I grabbed the files you sent me offline and ran RMC with it but I did not see any issues with the results, at least no `NaN`s in my output.

I suppose you were using another version of RMCProfile than mine. For your reference, I am using the latest one downloaded from our website:

https://sourceforge.net/projects/rmcprofile/files/Version_6.7.8/

If still any issues, please let me know.

Cheers
Yuanpeng

--

Dr. Yuanpeng Zhang
Computational Instrument Scientist
Spallation Neutron Source

Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov | Web: https://www.iris2020.net <https://www.iris2020.net/>

On 10/8/20, 3:25 AM, "rmcprofile-users on behalf of Martin Schon via rmcprofile-users" <rmcprofile-users-bounces at shadow.nd.rl.ac.uk on behalf of rmcprofile-users at shadow.nd.rl.ac.uk> wrote:

    Hi RMC community,

    I'm trying to use RMC profile to model EXAFS data of amorphous and nanocrystalline metal oxides (NiOx, MoOx). RMCprofile works quite well for amorphous materials where I only use single scattering paths, but for the nanocrystalline materials I need to include multiple scattering paths.

    However, as soon as I try to include any multiple scattering paths, the chi^2  and the calculated EXAFS show up as NAN. So I'm guessing that there is a zero hidden somewhere for an expected value, but I've checked all the input files and they (as far as I can tell) look like they're supposed to (compared to the tutorial files).

    Has anyone run into this problem and is there a solution?

    Thank you already!

    Cheers,
    Martin

    (Sorry if this question has already been posted, I just couldn't find anything in the archives)


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