This is an ongoing effort to collect error messages from CP2K which typically cannot be understood as long as one has a look into the source code. If you have not found your problem here, try also part 2 of this list.
CP2K (2.5.1, rev. 13632) says:
*************************************************************************
*** 11:08:55 ERRORL2 in qs_environment:qs_init_subsys processor 0 :: ***
*** err=-300 condition FAILED at line 977 ***
*************************************************************************
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| condition FAILED at line 977
CP2K| Abnormal program termination, stopped by process number 0
Program aborted. Backtrace:
#0 0x1E3D59D in _gfortrani_backtrace at backtrace.c:258
#1 0x1E1AB80 in _gfortrani_sys_abort at error.c:169
#2 0x1E35BE8 in _gfortran_abort at abort.c:33
#3 0x5B908A in __machine_internal_MOD_m_abort
#4 0x5F8B7D in __message_passing_MOD_mp_abort
#5 0x44D746 in __cp_error_handling_MOD_cp_error_handle_error
#6 0x44DE4D in __cp_error_handling_MOD_cp_assert
#7 0x44DFE1 in __cp_error_handling_MOD_cp_a_l
#8 0x10A4C24 in __qs_environment_MOD_qs_init_subsys at qs_environment.F:0
#9 0x10A5770 in __qs_environment_MOD_qs_init
#10 0x74161C in __qs_main_MOD_quickstep_create_force_env
#11 0x471791 in __f77_interface_MOD_create_force_env
#12 0x43AE4B in __cp2k_runs_MOD_cp2k_run
#13 0x43BC30 in __cp2k_runs_MOD_run_input
#14 0x4352C1 in MAIN__ at cp2k.F:312
when it means:
You have requested a VDW pair potential of Grimme DFT-D3 type but failed to give explicit parameters. This is ok, as long you also give a REFERENCE_FUNCTIONAL.
CP2K (2.6, rev. 14482) says:
************************************************************************
*** ERROR in get_neighbor_list_set_p (MODULE qs_neighbor_list_types) ***
************************************************************************
*** No neighbor list set is associated ***
*** Program stopped at line number 1040 of MODULE qs_neighbor_list_types ***
===== Routine Calling Stack =====
9 build_overlap_matrix
8 build_core_hamiltonian_matrix
7 qs_energies_init_hamiltonians
6 qs_energies_scf
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
when it means:
You have given a FORCE_EVAL / DFT / AUXILIARY_DENSITY_MATRIX_METHOD section, but at least one of the atom kinds has no ADMM sections.
CP2K (2.7) says:
**************************************************************************
*** 13:09:46 ERRORL2 in input_section_types:section_vals_val_get ***
*** processor 0 :: err=-300 Value requested, but no value set getting ***
*** value from keyword GMAX of section EWALD ***
**************************************************************************
===== Routine Calling Stack =====
3 fist_init
2 fist_create_force_env
1 CP2K
CP2K| Value requested, but no value set getting value from keyword GMAX of section EWALD
CP2K| Abnormal program termination, stopped by process number 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
when it means:
In a FIST classical MD run, you have to specify the density of grid points for the poisson solver using CP2K_INPUT/FORCE_EVAL/MM/POISSON/EWALD/GMAX.
CP2K (2.7) says:
***************************************************************************
*** 18:50:07 ERRORL2 in force_fields_util:get_generic_info processor 0 ***
*** :: err=-300 condition FAILED at line 1435 ***
***************************************************************************
===== Routine Calling Stack =====
4 force_field_control
3 fist_init
2 fist_create_force_env
1 CP2K
CP2K| condition FAILED at line 1435
CP2K| Abnormal program termination, stopped by process number 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
when it means:
In a FIST classical MD run, the set of UNITS you have given in a GENPOT section does not match the length of the corresponding VALUES entry. Make sure that you specify as many units as you have variables defined.
CP2K (2.7) says:
**************************************************************************
*** 13:16:17 ERRORL2 in pair_potential_types:pair_potential_single_add ***
*** processor 0 :: err=-300 condition FAILED at line 681 ***
**************************************************************************
===== Routine Calling Stack =====
6 force_field_pack_nonbond
5 force_field_pack
4 force_field_control
3 fist_init
2 fist_create_force_env
1 CP2K
CP2K| condition FAILED at line 681
CP2K| Abnormal program termination, stopped by process number 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
when it means:
Relates to FORCE_EVAL / MM / FORCEFIELD / MULTIPLE_POTENTIAL. Appears to come up when mixing CHARMM input parameter files together with definitions from the CP2K input file.
CP2K (2.7) says:
PSF_INFO| PARA_RES, bond between molecules atom 139 291 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7F848FFA7357 #1 0x7F848FFA796E #2 0x395123269F #3 0xA02A80 in __topology_util_MOD_reorder_structure1d #4 0x6465A5 in __topology_psf_MOD_psf_post_process #5 0x63F78F in __topology_MOD_connectivity_control #6 0x63FEE2 in __topology_MOD_topology_control #7 0x748572 in __cp_subsys_methods_MOD_cp_subsys_create #8 0xA277E5 in __fist_environment_MOD_fist_init #9 0x7D807F in __fist_main_MOD_fist_create_force_env #10 0x9127A4 in __f77_interface_MOD_create_force_env #11 0x42CCB2 in __cp2k_runs_MOD_cp2k_run at cp2k_runs.F:0 #12 0x430722 in __cp2k_runs_MOD_run_input #13 0x4246E7 in MAIN__ at cp2k.F:320 Segmentation fault (core dumped)
when it means:
As default, FORCE_EVAL / SUBSYS / TOPOLOGY / PARA_RES is activated. If you have dummy bonds, they may span detected molecules. In this case, you will get the PARA_RES message shown in the first line of the listing with FORCE_EVAL / SUBSYS / TOPOLOGY_INFO / PRINT / PSF_INFO. To resolve the segfault, set FORCE_EVAL / SUBSYS / TOPOLOGY / PARA_RES to false. This, however, will still require that the molecule name of bonded atoms is the same (you will get an error in topology_psf:psf_post_process otherwise).
CP2K (2.7) says:
*************************************************************************
*** 13:27:29 ERRORL2 in topology_psf:psf_post_process processor 0 :: ***
*** err=-300 condition FAILED at line 478 ***
*************************************************************************
===== Routine Calling Stack =====
6 psf_post_process
5 connectivity_control
4 topology_control
3 fist_init
2 fist_create_force_env
1 CP2K
CP2K| condition FAILED at line 478
CP2K| Abnormal program termination, stopped by process number 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
when it means:
You have bonds that connect atoms of different molecule names in your PSF file. Please make sure to synchronise the molnames.
CP2K (2.7) says:
PSF_INFO| Parsing the NATOM section PSF_INFO| NATOM = 427 PSF_INFO| Parsing the NBOND section PSF_INFO| Previous number of allocated BOND: 0 PSF_INFO| NBOND = 352 PSF_INFO| Parsing the NTHETA section PSF_INFO| Previous number of allocated THETA: 0 PSF_INFO| NTHETA = 335 PSF_INFO| Parsing the NPHI section PSF_INFO| Previous number of allocated PHI: 0 PSF_INFO| NPHI = 0 PSF_INFO| Parsing the NIMPHI section PSF_INFO| Previous number of allocated IMPHI: 0 PSF_INFO| NIMPR = 0 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7FDFEF474357 #1 0x7FDFEF47496E #2 0x395123269F #3 0xA02A80 in __topology_util_MOD_reorder_structure1d #4 0x6465A5 in __topology_psf_MOD_psf_post_process #5 0x63F78F in __topology_MOD_connectivity_control #6 0x63FEE2 in __topology_MOD_topology_control #7 0x748572 in __cp_subsys_methods_MOD_cp_subsys_create #8 0xA277E5 in __fist_environment_MOD_fist_init #9 0x7D807F in __fist_main_MOD_fist_create_force_env #10 0x9127A4 in __f77_interface_MOD_create_force_env #11 0x42CCB2 in __cp2k_runs_MOD_cp2k_run at cp2k_runs.F:0 #12 0x430722 in __cp2k_runs_MOD_run_input #13 0x4246E7 in MAIN__ at cp2k.F:320 Segmentation fault (core dumped)
when it means:
You have given a PSF file but the angle or dihedral definitions do not match the bond definitions. Please make sure that you only define angles between bonded atoms.
CP2K (2.7) says:
************************************************************* *** ERROR in read_becke_section (MODULE cp_control_utils) *** ************************************************************* *** Need at least 1 atom to use ddapc contraints. *** *** Program stopped at line number 1813 of MODULE cp_control_utils ***
when it means:
You are trying to specify DDAPC constraints for ET_COUPLING calculations. Please note that in this case a DFT/QS section must not be present. Also, please make sure that FORCE_EVAL / PROPERTIES / ET_COUPLING / TYPE_OF_CONSTRAINT matches FORCE_EVAL / DFT / SCF / OUTER_SCF / TYPE.
CP2K (2.7) says:
***********************************************************
*** ERROR in get_gto_basis_set (MODULE basis_set_types) ***
***********************************************************
*** The pointer gto_basis_set is not associated ***
*** Program stopped at line number 612 of MODULE basis_set_types ***
===== Routine Calling Stack =====
3 hfx_create_basis_types
2 hfx_create
1 CP2K
when it means:
You are using ADMM to keep the HFX calculation reasonably fast. Please remember that each FORCE_EVAL / SUBSYS / KIND definition needs an AUX_FIT_BASIS_SET entry in this case.