Need help for the ELPA error

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Soma

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Sep 4, 2025, 10:38:52 AM (yesterday) Sep 4
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I am trying to do all-electron calculation for Ibuprofen molecule. However, it takes too much time, then output file shows "WARNING in fm/cp_fm_elpa.F:521 :: Setting real_kernel for ELPA failed". This message didn't appare when I used the similar input file. I would like to know what I can do for this error. 

Ibuprofen_25VEF_AE.inp

Frederick Stein

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Sep 4, 2025, 12:21:54 PM (yesterday) Sep 4
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Dear Soma,
You may try kernels from this list: https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#CP2K_INPUT.GLOBAL.ELPA_KERNEL . For further advice, we need more information on your hardware (CPU and, if available, GPU).
Best,
Frederick
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