[RMCProfile-users] [EXTERNAL] Run time while using RMCProfile

[Sumit Khadka]

Hi Dr Zhang,

Thank you. I will definitely look into the linux version and email you if I
have any further questions on that.
Definitely waiting for the school, hope they do some online version if
possible.
So, in terms of recognizing a good fit, what different parameters can we
inspect to get an idea of a good fit, the obvious one being the chi^2
values.

Regards,

Sumit Khadka
University of Houston, Physics



On Fri, Sep 18, 2020 at 8:01 AM Zhang, Yuanpeng <zhangy3 at ornl.gov> wrote:

> Hi Sumit,
>
> First, I think the running time to produce a reasonable RMC fit really
> depends on system and machine. So I think the best way to tell whether a
> good fit can be obtained in a reasonable time (say, within an hour) is to
> have a try on a machine and inspect the result frequently to get a feel
> about how much time is really needed.
>
> Second, we do have Linux version of the program so you can grab it from
> sourceforge page:
> https://sourceforge.net/projects/rmcprofile/files/Version_6.7.8/. To run
> it on cluster, we may need a bit steps for which we don't have instructions
> yet (will produce, you actually remind me of that. Thank you!). But for
> now, if you are interested in running it on cluster and have problems
> figuring out how-to, please let me know!
>
> For the school, usually ORNL will hold a summer school on total scattering
> every year which involves RMCProfile. But nowadays because of the special
> situation, I have no idea about what will happen. We will send out news
> about it if we do have updates on the school.
>
> 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 9/18/20, 3:57 AM, "rmcprofile-users on behalf of Sumit Khadka 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 developers & RMCProfile Users,
>
>     I have been trying to use RMCProfile for PDF data on disordered 2D
>     materials. One obvious problem while using RMCProfile is the run time
>     needed to produce any significant result, like in the tutorial of
>     refinement of SF6 it has been mentioned that about 20 hrs is required
> to
>     produce a useful model or fit. Are there ways that this run time could
> be
>     decreased or at least have the program run in a cluster or something?
>
>     Also, are you planning on organizing a school for RMCProfile anytime
> soon?
>
>     Regards,
>
>     Sumit Khadka
>     University of Houston, Physics
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