<div dir="ltr">Hi Zuoheng, Thank you again for the report. You input file triggers two bugs. The first one can be easily fixed with the attached patch and it is due to wrong indices when accessing the 'pbc' array. The second bug is a little tricky one. When you define shell charge for an atomic kind, all atoms of this kind are taken into account, even if some of them are assigned to the QM region. For such atoms from the QM region the corresponding entries within the list qmmm_env%qm%added_shells remain uninitialised that leads to the segmentation fault. If I understand correctly, such atoms should not appear in this list at all. As a temporary workaround you can use a distinct atomic kind for atoms from the QM region, for example, O_QM for oxygen atoms (see the input file attached). Best wishes, Sergey On Tuesday, August 21, 2018 at 4:42:39 PM UTC+1, zuoh...@gmail.com wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">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：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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, <a>zuoh...@gmail.com</a> wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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 </div></blockquote></div></blockquote></div></blockquote></div>