[CP2K:2477] GHOST and QMMM

[Teodoro Laino]

Dear Stas,

thanks to you for the effort of providing a simple test case.

CP2K requires the knowledge of the element of each atomic kind.
So if you comment the ELEMENT keyword and the element cannot be 
determined differently, CP2K would normally stop with an error message.
For QM/MM there was indeed a bug: if the element could not be found 
instead of stopping there was a segfault.
I committed a patch 2 hours ago which fixes this problem.

Just for completeness, let me also say that the segfault is not related 
to the GHOST keyword: you can easily take it out + commenting the 
ELEMENT keyword and the segfault will be still there: this is just to 
let you realize how important is having a small test case that 
reproduces the error (saves plenty of our time).

Thanks for your collaboration,
Teo

Stanislav Avdoshenko wrote:
>
> Dear Teo,
> thank you for a really kind response,
> a simple example, that one can easily  obtain from cp2k/test, please 
> find in attached.
> if one will uncomment:
> ! ELEMENT O
> "Segmentation fault"  will go away
>
> My best regards, S.
>
>
> 2009/12/17 Laino Teodoro <teodor... at gmail.com 
> <mailto:teodor... at gmail.com>>
>
>     Deat Stas,
>     if you know the rules (I didn't see any input file attached in the
>     first message) you should know that an input file like the one that
>     you have just sent is useless.
>     Come back with an input file that uses a minimal number of
>     instructions and that reproduces the error.
>
>     You can get help for free in this mailing list but you need to make
>     our work easy.
>     Otherwise feel free to debug things by yourself.
>
>     Regards,
>     Teo
>
>     On 17 Dec 2009, at 23:12, Stanislav Avdoshenko wrote:
>
>     > Hi Teo,
>     > I know those rules, but anyway thanks.
>     > 1) google says only nothing about those kind of things.
>     > 2) please find in attached an example of input file (sorry, it has
>     > a bit bad structure, it just a working version).
>     > Thanks, Stas
>     >
>     >
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>     > <test.tar>
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