[CP2K:6138] PSF file for huge systems

[luca]

Hi Pavel, 
it seems that in your psf file there are many errors.

For example, starting from atoms 31301 the  residue definition is lost:
   31299 C    1000 SOL  OW   OW    -0.834000       16.0000           0
   31300 C    1000 SOL  HW1  HW     0.417000        1.0080           0
   31301 C    1000 SOL  HW2  HW     0.417000        1.0080           0
   31302 C    1000 SOL  OW   OW    -0.834000       16.0000           0
   31303 C    1000 SOL  HW1  HW     0.417000        1.0080           0
   31304 C    1000 SOL  HW2  HW     0.417000        1.0080           0
It should be:
   31299 C    1000 SOL  OW   OW    -0.834000       16.0000           0
   31300 C    1000 SOL  HW1  HW     0.417000        1.0080           0
   31301 C    1000 SOL  HW2  HW     0.417000        1.0080           0
   31302 C    1001 SOL  OW   OW    -0.834000       16.0000           0
   31303 C    1001 SOL  HW1  HW     0.417000        1.0080           0
   31304 C    1001 SOL  HW2  HW     0.417000        1.0080           0
And so on.
  
At this moment, you are providing a wrong psf file, so, what can you
expect from cp2k?
 
Luca




On Wed, 2015-02-18 at 10:56 -0800, Pawel Wityk 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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