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

Matt W mattwa... at gmail.com
Tue Aug 21 20:32:12 CEST 2018


Thanks for the report, I'll try and have a look.

Core-shell QM-MM should be working, but has never really been tested.

Matt

On Tuesday, August 21, 2018 at 4:42:39 PM UTC+1, zuoh... at gmail.com wrote:
>
> 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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