[CP2K-user] [CP2K:17217] CPASSERT error in reftraj MD

[scott...@gmail.com]

Hi Matthias,

Thank you very much !! 

my calculation is running now.

Rgds
Alfred

On Thursday, 23 June 2022 at 04:06:09 UTC+8 Matthias Krack wrote:

> Hi Alfred
>
>  
>
> Your xyz file is invalid, because there are 28 atoms promised per frame, 
> but only 18 are specified.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of "
> scott... at gmail.com" <scott... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Wednesday, 22 June 2022 at 16:27
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17208] CPASSERT error in reftraj MD
>
>  
>
> Dear CP2K user, 
>
>  
>
> I am trying to run single point calculation based on my input trajectory 
> using reftraj function but having error that cannot fix it.
>
>  
>
> CPASSERT failed motion/integrator.F:1546
>
>  
>
> It seems the error triggered from MOTION / REFTRAJ section but I cannot 
> spot any input error. (May be i did some error that I don't know !)
>
>  
>
> Hopefully I can get some advices.
>
>  
>
> Rgds
>
> Alfred
>
>  
>
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>
>

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