Core-shell model and QM/MM ECOUPL GAUSS are not compatible?

Sergey Chulkov sergeya... at gmail.com
Tue Aug 21 16:21:35 CEST 2018


Thank you for sharing your experience.

Core shell model is currently not implemented for the ewald sums. Try to 
use a different EWALD_TYPE, for example, SPME.

Best wishes,

Sergey

On Tuesday, August 21, 2018 at 1:39:19 PM UTC+1, zuoh... at gmail.com wrote:
>
> Dear CP2Kers,
>
> I am using core-shell model in MM. I found a Segmentation fault during 
> QM/MM simulation with ECOUPL GAUSS. 
> I am not sure if it is a bug? or do I have to use ECOUPL NONE? (I am using 
> the CP2K of 6.1 version)
> The attached file is the input file I used to test this fault. This is 
> changed from the test file of CP2K.
>
> The fault is following:
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
> #0  0x7FDD41DCCE08
> #1  0x7FDD41DCBF90
> #2  0x7FDD412C44AF
> #3  0x13180AF in __qmmm_gpw_energy_MOD_qmmm_elec_with_gaussian_lr at 
> qmmm_gpw_energy.F:800
> #4  0x131A147 in __qmmm_gpw_energy_MOD_qmmm_elec_with_gaussian_low at 
> qmmm_gpw_energy.F:503
> #5  0x131A645 in __qmmm_gpw_energy_MOD_qmmm_elec_with_gaussian at 
> qmmm_gpw_energy.F:310
> #6  0x131B643 in __qmmm_gpw_energy_MOD_qmmm_el_coupling at 
> qmmm_gpw_energy.F:197
> #7  0x9E3635 in __qmmm_force_MOD_qmmm_calc_energy_force at qmmm_force.F:160
> #8  0x8015AF in __force_env_methods_MOD_force_env_calc_energy_force at 
> force_env_methods.F:251
> #9  0x5CF918 in __md_run_MOD_qs_mol_dyn_low at md_run.F:371
> #10  0x5D095E in __md_run_MOD_qs_mol_dyn at md_run.F:152
> #11  0x4EF51E in __cp2k_runs_MOD_cp2k_run at cp2k_runs.F:356
> #12  0x4F1D6B in __cp2k_runs_MOD_run_input at cp2k_runs.F:1103
> #13  0x4DBB21 in MAIN__ at cp2k.F:281
>
>
> ===================================================================================
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> =   PID 13646 RUNNING AT ubuntu
> =   EXIT CODE: 139
> =   CLEANING UP REMAINING PROCESSES
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
> ===================================================================================
> YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault 
> (signal 11)
> This typically refers to a problem with your application.
> Please see the FAQ page for debugging suggestions
>
>
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