[RMCProfile-users] scaling of grsq_gen

[Zhang, Yuanpeng]

Hi Gavin & Helen,

I debugged the `grsq_gen` program to solve the scaling issue. Please find the latest version of RMCProfile package following the link below:

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

Please let me know if any further issues.

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 10/27/20, 9:05 AM, "rmcprofile-users on behalf of Playford, Helen (STFC, RAL, ISIS) 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 Gavin,

    As I mentioned earlier, I'm fairly sure this is a bug and I'm hoping that Yuanpeng might be able to take a look for me (side note: I can't log in to the code.ornl portal for some reason).

    If I use the most recent version (6.7.8) and run grsq_gen on a single .rmc6f file, I get partials with the co-ordination numbers I expect. However, if I run it on a group of 5 .rmc6f files, all of the outputs, single files *and* the average, are smaller by a factor of about 5. Similarly, running grsq_gen on a group of 2 files produces an output that is smaller by a factor of about 2.

    It seems that something is not quite right with how multiple inputs are being handled. 

    Best wishes,
    Helen

    -----Original Message-----
    From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Gavin Irvine via rmcprofile-users
    Sent: 26 October 2020 14:41
    To: rmcprofile-users at rmcprofile.org
    Cc: Gavin Irvine <gji4 at st-andrews.ac.uk>
    Subject: [RMCProfile-users] scaling of grsq_gen

    Hi,

    I am having trouble scaling the grsq_gen correctly. Does anyone have insight into the output of this program?

    Thanks,

    Gavin J Irvine
    JTSI Lab Group
    University of St Andrews
    0745322868

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