ERROR in fft_radix_operations (MODULE fft_tools)
Jörg Saßmannshausen
j.sassma... at ucl.ac.uk
Wed Apr 20 22:26:24 UTC 2016
Dear all,
I am trying to run a rather large (370 atoms, C, H, O, S) more or less linear molecule and cp2k is bombing out right
at the beginning with this error message which I have not seen before:
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 30
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-08
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-08
max_scf 5
No outer loop optimization
step_size 5.00E-01
********************************************************
*** ERROR in fft_radix_operations (MODULE fft_tools) ***
********************************************************
********************************************************
*** Index to radix array not found. ***
*** ERROR in fft_radix_operations (MODULE fft_tools) ***
********************************************************
*** Program stopped at line number 297 of MODULE fft_tools ***
===== Routine Calling Stack =====
*** Index to radix array not found. ***
6 pw_env_rebuild
5 qs_env_rebuild_pw_env
4 qs_env_setup
Does anybody could point me in the right direction here? I am stuck.
All the best from London
Jörg
--
*************************************************************
Dr. Jörg Saßmannshausen, MRSC
University College London
Department of Chemistry
20 Gordon Street
London
WC1H 0AJ
email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net
Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html
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