seed number

mine mine... at hotmail.com
Wed Feb 6 08:51:52 CET 2008


Teo

Thanks a lot for your help, but it is interesting because my input
file runs for small clusters (H2O n<8), but for big blusters (76 H2O)
it is not running , I mean it gives me this error so I hope your
suggestion help me. Now I am trying to solve this problem.

Take care

Mine...



On 5 Şubat, 15:59, Teodoro Laino <teodor... at gmail.com> wrote:
> Mine,
>
> there's nothing hidden in seed numbers that could solve this problem..
> The fact is that CRAZY for the localization is not a robust method  
> and the implementation is possibly far less robust than the method  
> itself ;-)
>
> of course there should be a sort of control in that module to avoid  
> these errors (well.. at least you don't get a segfault)..
> I'm not responsible for that so I cannot help you with that specific  
> problem..
>
> The only thing I can suggest you is to use another method for  
> localization.. have a look at:
>
> http://cp2k.berlios.de/input/
> InputReference~__ROOT__~FORCE_EVAL~DFT~PRINT~LOCALIZATION~LOCALIZE.html#
> METHOD
>
> Cheers
> Teo
>
> On 5 Feb 2008, at 14:49, mine wrote:
>
>
>
>
>
> > Dear Teo;
> > I have some problems about my callculations. The output file gives me
> > an error:
> > error in cp_cfm_heevd_unable to diagonalize matrix
>
> > 9 cp_cfm_heevd
> > 8 crazy_rotations
> > 7 qs_loc_compute_properties
> > 6 scf_post_calculation
> > 5 qs_energies
> > 4 qs_forces
> > 3 velocity_verlet
> > 2 qs_mol_dyn2
> > 1 CP2K
>
> > CP2K stopped by process number
> > CP2K Abnormal program termination
>
> > So; I am thinking that seed number or other something may cause this
> > error. I already thank you...
>
> > Best wishes Mine...
>
> > On 5 Şubat, 15:14, Teodoro Laino <teodor... at gmail.com> wrote:
> >> Dear ??,
>
> >> tell us.. what would you like to know about seed numbers?
>
> >> Teo
>
> >> On 5 Feb 2008, at 12:16, mine wrote:
>
> >>> Can someone inform me about seed number?- Alıntıyı gizle -
>
> >> - Alıntıyı göster -- Alıntıyı gizle -
>
> - Alıntıyı göster -


More information about the CP2K-user mailing list