[RMCProfile-users] scaling of grsq_gen

[Playford, Helen (STFC,RAL,ISIS)]

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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