Convergence value in the *.dist.conv file generated at every step

[Pragati Sharma]

Hi all,

I am doing coarse graining of a graphite molecule using IBI. After a few steps, the potentials are smooth and the target and CG distributions matched well ( as can be seen from the attached image).

The convergence limit given in the setting file is 0.003.  

However for this distribution, the convergence value I am getting in GR.bond.dist.conv file which is generated every step is 4.11 (attached). However when I checked the individual values on the target as well as dist.new file (both attached), the difference for any of the values does not go till 4.11.  All individual values differ max. by 2.

Then how is this convergence value in GR.dist.conv calculated. Is it not the difference in the values of target and new file. Is it the sum of all differences or is calculated some other way.

Thanks.

[Christoph Junghans]

see here:
https://github.com/votca/csg/blob/master/share/scripts/inverse/postadd_convergence.sh#L99
It is basically the sum of the absolute values of the differences in
the distributions.
You can check the result:
$ sed -i '/^#/d' GR.bond.dist.{tgt,new}
that remove all comments from the two distribution files, then you do:
$ paste GR.bond.dist.{tgt,new} | awk '{sum+=sqrt(($2-$5)**2)}END{print sum}'
which prints 4.11204, so that is the same as above.

The is no max norm implemented, but it wouldn't be hard to add.

Christoph
>
> Thanks.
>
> --
> Join us on Slack: https://join.slack.com/t/votca/signup
> ---
> You received this message because you are subscribed to the Google Groups "votca" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to votca+un...@googlegroups.com.
> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAMpF9Q376KCZAO7QiXMRKb6Xo5eCjFOi-BGdsQZV3ZF_dtZ3pg%40mail.gmail.com.



--
Christoph Junghans
Web: http://www.compphys.de