[CP2K:8184] Separating DFT-D3

Ondrej Marsalek ondrej.... at gmail.com
Thu Sep 22 20:02:18 CEST 2016


Oh, disregard the errors, that was actually in 2.6. In a more recent
build it works even with all ghosts. No basis sets still get an error
regarding neighbor lists. I will now make the edit to enable
dispersion for ghosts, so it should be fine.

Ondrej

On Thu, Sep 22, 2016 at 10:29 AM, Ondrej Marsalek
<ondrej.... at gmail.com> wrote:
> Hi Juerg,
>
> thank you for the suggestion. Making all kinds GHOST was one of the
> ways I tried to disable the electronic part of the calculation
> completely (not realizing it would disable dispersion as well,
> although that makes sense). Unfortunately, doing it for all kinds does
> not work. Encouragingly, after 1 SCF iteration (0 does not work), all
> the electronic energies are zero, but then I get the first error
> below. If I further set the basis sets to NONE, I get the second error
> below (even before the SCF). I think most of the code is not ready to
> not have anything to do at all. I will try to have a look at bypassing
> the electronic calculation entirely (perhaps in qs_forces?), but I am
> not sure how large an edit that would be, do you think that's
> reasonable?
>
> For reference, I am doing this with a REFTRAJ run.
>
> Ondrej
>
>
>  *****************************************************************************
>  *** 10:17:39 ERRORL2 in                                                   ***
>  *** qs_integrate_potential_single:integrate_v_core_rspace processor 0  :: ***
>  *** err=-300 condition FAILED at line 849                                 ***
>  *****************************************************************************
>
>  ===== Routine Calling Stack =====
>
>             8 integrate_v_core_rspace
>             7 qs_ks_build_kohn_sham_matrix
>             6 rebuild_ks_matrix
>             5 qs_ks_update_qs_env_forces
>             4 qs_forces
>             3 velocity_verlet
>             2 qs_mol_dyn_low
>             1 CP2K
>  CP2K| condition FAILED at line 849
>  CP2K| Abnormal program termination, stopped by process number 0
>
>
>  ************************************************************************
>  *** ERROR in get_neighbor_list_set_p (MODULE qs_neighbor_list_types) ***
>  ************************************************************************
>
>  *** No neighbor list set is associated ***
>
>  *** Program stopped at line number 1039 of MODULE qs_neighbor_list_types ***
>
>  ===== Routine Calling Stack =====
>
>             8 build_overlap_matrix
>             7 build_core_hamiltonian_matrix
>             6 qs_energies_init_hamiltonians
>             5 qs_energies_scf
>             4 qs_forces
>             3 velocity_verlet
>             2 qs_mol_dyn_low
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 0
>
>
> On Thu, Sep 22, 2016 at 6:43 AM,  <hut... at chem.uzh.ch> wrote:
>> Hi
>>
>> this is a solution with a small code hack.
>>
>> Add "GHOST" to all your &KIND sections and change the file
>> qs_dispersion_pairpot.F
>>
>> at about line 970
>>          dodisp(ikind) = disp_a%defined
>>          ghost(ikind) = .FALSE.           !disable ghosts
>>          floating(ikind) = floating_a
>>
>> should work now.
>>
>> regards
>>
>> Juerg
>>
>>
>> --------------------------------------------------------------
>> Juerg Hutter                         Phone : ++41 44 635 4491
>> Institut für Chemie C                FAX   : ++41 44 635 6838
>> Universität Zürich                   E-mail: hut... at chem.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
>> From: Ondrej Marsalek
>> Sent by: cp... at googlegroups.com
>> Date: 09/22/2016 01:30AM
>> Subject: [CP2K:8179] Separating DFT-D3
>>
>> Dear all,
>>
>> I would like to get the forces, stress, and energy from the DFT-D3
>> dispersion correction separately, in the normal output files of CP2K.
>> I know this is already possible with the verbose output from the DFT-D
>> code, but that is not useful for me in this particular case. Is that
>> possible? My attempts to disable the electronic part of the
>> calculation in Quickstep have so far not been successful.
>>
>> Thank you,
>> Ondrej
>>
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