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

zuohen... at gmail.com zuohen... at gmail.com
Tue Aug 21 14:39:19 CEST 2018


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 another ECOUPL? (I am 
using the CP2K of 6.1 version)

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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