[CP2K:2581] ERROR in fft_radix_operations

[Juerg Hutter]

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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