ERROR in fft_radix_operations
Jun
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
Juerg Hutter
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...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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