[RMCProfile-users] Two questions: EXAFS weight question AND syntax error message during simulation

[Allen, Lisa]

Hi all,

This is a dual question email as one of my questions is quite simple.


  1.  EXAFS weight question

I am using RMCProfile with only my EXAFS data and am following along with Exercise 7 in the tutorial to generate my own simulation. When creating the snao.dat file, how is the value of WEIGHT obtained (see below)? I have read the description in the tutorial and manual, but I am still unsure. Is this value calculated by Artemis, if that is what you are using for the fitting before RMCProfile?

EXAFS ::
> FILENAME ::
> TYPE(S)_OF_ABSORBING_ATOMS ::
 > NUMBER_OF_TYPES_OF_ABSORBING_ATOMS::
 > START_POINT_(k_space) ::
> END_POINT_(k_space) ::
> FIT_space ::
> START_POINT_(r_space) ::
 > END_POINT_(r_space) ::
 > R_SPACING ::
> K_POWER ::
> ENERGY_OFFSET ::
> WEIGHT ::


  1.  Syntax error message during simulation

I believe this problem might have been posted before in January 2019 ("Initiating a RMCProfile calculation"), however the solution did not follow (likely to have been solved privately).

When I begin my simulation, using the "rmcprofile snao" command, I receive this information and an error message at the bottom:

C:\          RMCProfile\Working_Directory\Sample_A\First_Run>rmcprofile snao
Use CUDA version

----------------------------------------------------------------------------

            RMCProfile version 6.7.8
            ==========================

Version type: Version with molecular constraints and EXAFS
Version date: Sep-12-2020
Release notes: Robust XRAY implementation; automatic weights adjustment
Using files: snao

----------------------------------------------------------------------------

THREADS_numbr =            8
THREADS_id =            4
THREADS_id =            2
THREADS_id =            0
THREADS_id =            6
THREADS_id =            5
THREADS_id =            1
THREADS_id =            3
THREADS_id =            7
No XML/CML output requested
Info> Read history file if present
Reading configuration file snao.rmc6f
Info> ntypes,ni: 2
        8192        8192
Info> Elements in configuration:
O
Pd
Info> ntypes,ni: 2
        8192        8192
Info> Number of atom types = 2
Info> Number of partials = 3
Message> Check the 'MINIMUM_DISTANCES' section
Message> in the '.dat' file if program stops here.
Message> Check the 'MAXIMUM_MOVES' section
Message> in the '.dat' file if program stops here.
Sorry, no GPU_ACCELERATOR line in file
Material: Sample_A_Pd_Al_2_O_3
Sample temperature: 300 K
Investigator: LA
+++ MOVEOUT option specified. Histogram will be recalculated.
Info> d,d/dr,int(d/dr),nr:    24.7676080000000        2476.76080000000             2476        2476
Info> Numbers of data sets (ngr, nsq, nfq) = 0 0 0
Info> Number of coordination constraints assumed to be zero
Info> Number of average coordination number constraints assumed to be zero
Info> No polyhedral constraints to be used
Bragg Dummy Info> No Bragg dummy data to be generated.
Bragg Info> No Bragg profile data to be used
Info> No magnetic scattering included

No atom swap moves will be generated,
atoms will only be translated.

Since there is no ZMOVESCALE line ZMOVESCALE=1.0
SCALE_FACTOR in           1  spectrum is set to 1
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read
Image              PC                Routine            Line        Source
rmcprofile.exe     00007FF6EF0CF4E8  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6EF0F48B5  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6EEDDEF11  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6EED7963E  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6EF1F67C2  Unknown               Unknown  Unknown
rmcprofile.exe     00007FF6EF202708  Unknown               Unknown  Unknown
KERNEL32.DLL       00007FFB18167C24  Unknown               Unknown  Unknown
ntdll.dll          00007FFB18A0CEA1  Unknown               Unknown  Unknown

I am unsure where this error is coming from and I think that all of the files I have created are working, but I'm not 100 % confident in my snao.dat file (especially the WEIGHT value as mentioned).

I have also attached a text file of the above information/error message and a zip folder of the files I am using for the simulation.

Many thanks,
Lisa
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20201028/942d99e9/attachment.htm>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: Error_message_version_6.7.8.txt
URL: <https://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20201028/942d99e9/attachment.txt>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: First_Run.zip
Type: application/x-zip-compressed
Size: 5971421 bytes
Desc: First_Run.zip
URL: <https://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20201028/942d99e9/attachment.bin>