A dictionary II: 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. You have not found the error that is bugging you on this page? Try also part 1.

CP2K (2.7, rev 15790) says:

 *************************************************************************
 *** 03:09:46 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose ***
 *** processor 0  :: err=-300 condition FAILED at line 126             ***
 *************************************************************************


 ===== Routine Calling Stack =====

            9 cp_dbcsr_cholesky_decompose
            8 qs_ot_get_derivative
            7 ot_mini
            6 ot_scf_mini
            5 qs_scf_loop_do_ot
            4 scf_env_do_scf_inner_loop
            3 scf_env_do_scf
            2 qs_energies_scf
            1 CP2K

when it means:

During the outer SCF cycle, there has been a problem with the preconditioner. Have you tried another flavour from CP2K_INPUT / FORCE_EVAL / DFT / SCF / OT / PRECONDITIONER? Please select one without a Cholesky decomposition. They probably will be slower but they are likely to work.

CP2K (2.7, rev 15790) says:

 *****************************************************************************
 *** 00:40:21 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor ***
 *** 0  :: err=-300 condition FAILED at line 100                           ***
 *****************************************************************************


 ===== Routine Calling Stack =====

            7 cp_fm_cholesky_decompose
            6 make_basis_sm
            5 calculate_first_density_matrix
            4 scf_env_initial_rho_setup
            3 init_scf_run
            2 qs_energies_scf
            1 CP2K

when it means:

The initial density matrix that has been estimated for you is ill-conditioned, perhaps because you are forcing the system into an unfavourable spin state. In any case, CP2K was unable to use the Cholesky decomposition on this ill-conditioned density matrix. You may have better luck trying some different method for CP2K_INPUT / FORCE_EVAL / DFT / SCF / SCF_GUESS.

CP2K (2.7) says (thanks to Rasmus Jakobsen for this one):

Backtrace for this error:
#0  0x7F5C97016467
#1  0x7F5C97016AAE
#2  0x7F5C9651D64F
#3  0x7F5C9651D5D7
#4  0x7F5C9651ECC7
#5  0x16A2070 in __message_passing_MOD_mp_abort at message_passing.F:988
#6  0x16DC0CB in __base_hooks_MOD_cp(bool) at base_hooks.F:151
#7  0x161709D in __cp_files_MOD_open_file at cp_files.F:461 (discriminator 1)
#8  0x42B4AA in __cp2k_runs_MOD_run_input at cp2k_runs.F:1099
#9  0x425B44 in cp2k at cp2k.F:282

when it means:

You are writing to an output file that in a non-existing path. Please check all file and path arguments to given upon invocation of CP2K and in the input file.

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