[CP2K-user] [CP2K:18740] Error with Reftraj ensemble

[Marcella Iannuzzi]

Hi Kit 

I cannot reproduce the issue.
A did run a reftraj job using different kind name for atoms of the same 
element. 
Is this the problem you are referring to?
Regards
Marcella

On Thursday, April 20, 2023 at 6:43:50 PM UTC+2 Krack Matthias wrote:

> Hi Kit
>
>  
>
> Can you provide a small test case (input and xyz file) which shows the 
> error on your machine?
>
>  
>
> Best 
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Kit 
> Joll <k... at joll.org.uk>
> *Date: *Thursday, 20 April 2023 at 18:19
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18687] Error with Reftraj ensemble
>
> Dear All, 
>
>  
>
> I am reporting the same issue as someone else has found on github: 
>
> https://github.com/cp2k/cp2k/issues/2704
>
>  
>
> *'**In motion/integrator.F (line 1582 of the current master branch) there 
> is a check to make sure the elements in the trajectory snapshots are 
> consistent:*
>
>  
>
>
>
>
>
> *IF (element_symbol /= element_symbol_ref0) THEN errmsg = "Atomic 
> configuration from trajectory file does not match the reference 
> configuration: Check atom "// & TRIM(ADJUSTL(cp_to_string(i)))//" of step 
> "//TRIM(ADJUSTL(cp_to_string(trj_itimes))) CPABORT(errmsg) END IF*
>
> *If kinds in the .xyz reference trajectory are specified with aliases 
> (e.g. O1 ) the variable 'element_symbol' will be 'O1' while 
> 'element_symbol_ref0' will have the value of 'O', thus failing the check. 
> Currently this completely hinders the use of element aliases with ensemble 
> REFTRAJ.'*
>
>  
>
> The reftraj functionality with special kinds being applied to different 
> species of every frame of a trajectory file for a QM calculation is key to 
> my workflow, so any help working out how to get this working again would 
> greatly appreciated!
>
>  
>
> I thought I had a quick fix by simply removing the check a recompiling, 
> which seemed to be working, however, now I get spurious memeory errors - 
> unsure if this is related to the code change or not.
>
>  
>
> Thank you for your time and help!
>
>  
>
> All the best,
>
> Kit
>
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