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

zuohen... at gmail.com zuohen... at gmail.com
Tue Aug 21 17:42:39 CEST 2018


Thank you for your response.
I am using the EWALD_TYPE SPME for MM. It is OK for MM force field. 
However, I want to combine QM and MM and I have to specifies the type of 
the QM - MM electrostatic coupling (ECOUPL). This is different from 
EWALD_TYPE.

Best wishes,
Zuoheng


在 2018年8月21日星期二 UTC+2下午4:21:35,Sergey Chulkov写道:
>
> 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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