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:

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:

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:

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:

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:

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:

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:

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:

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:

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:

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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