ERROR in fft_radix_operations

Jun chen... at googlemail.com
Wed Feb 24 13:10:18 CET 2010


Many thanks.

Jun

On Feb 23, 1:01 pm, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi
>
> by default CP2K uses the FFT roots available in the internal
> FFT library. This is currently restricted to a maximum
> of 1024. Your input requires a length of about 1200.
> If you compiled cp2k with an external FFT library (probably FFTW3)
> you can switch on extended lengths with the keyword
> EXTENDED_FFT_LENGTHS in the GLOBAL section.
>
> regards
>
> Juerg
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
> On Mon, 22 Feb 2010, Jun wrote:
> > Hi all,
>
> > I am investigating some sort of finite size effect which requires
> > modeling of a box with dimensions up to 10*10*120 angstrom^3. This
> > leads to an error message like:
> > *
> > *** ERROR in fft_radix_operations  ***
> > *
>
> > *** index to radix array not found  ***
>
> > ===== Routine Calling Stack =====
>
> >            7 pw_grid_setup
> >            6 pw_env_rebuild
> >            5 qs_env_rebuild_pw_env
> >            4 qs_env_setup
> >            3 qs_init_subsys
> >            2 quickstep_create_force_env
> >            1 CP2K
>
> > The same input files except for dimensions 10*10*80 or less work fine.
> > This seems to relate with the grid cutoff for converting charge
> > density in reciprocal space. How can I fix it? Many thanks in advace.
>
> > Cheers,
> > Jun
>
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