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
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