[CP2K:6138] PSF file for huge systems

[Teodoro Laino]

Pavel,

I assume you are using the svn trunk.
In this case the error is probably -though not 100% sure, due to possible line mismatch between revisions- to the fact that the number of angles specified in the PSF does not match the number of angles as counted in each molecule. Again, this is probably back-traceable to the fact that there is an abuse in the molecules naming convention. Double check your PSF and eventually, try to follow Luca’s suggestion (see previous messages): reproduce your error with few tens of atoms.

Teo

> On 18 Feb 2015, at 19:56, Pawel Wityk <wityk... at gmail.com> wrote:
> 
> Dear cp2k users,
> 
> I'm starting my QM/MM calculation, I have .psf file *.pdb file for my whole system,
> the number of groups is larger than 9999 (due to water residues). I think that I have problem with this high amount of water residues, while starting cp2k run.
> My input file is very small and designed to testing *.psf files.
> 
> 
> Error message: 
> 
>  **************************************************************************
>  *** 19:38:25 ERRORL2 in                                                ***
>  *** topology_connectivity_util:topology_connectivity_pack processor 0  ***
>  *** err=-300 condition FAILED at line 651                              ***
>  **************************************************************************
> 
> 
>  ===== Routine Calling Stack ===== 
> 
>             7 topology_connectivity_pack_11
>             6 topology_connectivity_pack
>             5 topology_control
>             4 fist_init
>             3 fist_create_force_env
>             2 qmmm_create_force_env_low
>             1 CP2K
> 
> 
> Please, If anyone could help me I will be glad,
> I was trying to do some changes in files but I failed and I am currently stuck. 
> 
> 
> 
> My input files, are attached below: 
> 
> 
> Best regards,
> Pawel Wityk
> University of Gdansk
> 
> 
> 
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> <QMMM.tar.gz>

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