PSF file for huge systems
    Pawel Wityk 
    wityk... at gmail.com
       
    Wed Feb 18 18:56:23 UTC 2015
    
    
  
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150218/1d521af0/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: QMMM.tar.gz
Type: application/octet-stream
Size: 2109773 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150218/1d521af0/attachment.obj>
    
    
More information about the CP2K-user
mailing list