Core-shell model and QM/MM ECOUPL GAUSS are not compatible?
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.
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
> Best wishes,
> 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,
>> On Tuesday, August 21, 2018 at 1:39:19 PM UTC+1, zuoh... at gmail.com
>>> 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
>>> Backtrace for this error:
>>> #0 0x7FDD41DCCE08
>>> #1 0x7FDD41DCBF90
>>> #2 0x7FDD412C44AF
>>> #3 0x13180AF in __qmmm_gpw_energy_MOD_qmmm_elec_with_gaussian_lr at
>>> #4 0x131A147 in __qmmm_gpw_energy_MOD_qmmm_elec_with_gaussian_low at
>>> #5 0x131A645 in __qmmm_gpw_energy_MOD_qmmm_elec_with_gaussian at
>>> #6 0x131B643 in __qmmm_gpw_energy_MOD_qmmm_el_coupling at
>>> #7 0x9E3635 in __qmmm_force_MOD_qmmm_calc_energy_force at
>>> #8 0x8015AF in __force_env_methods_MOD_force_env_calc_energy_force at
>>> #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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