A dictionary: CP2K - English

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.

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