WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed

cp2k / cp2k

Quantum chemistry and solid state physics software package

https://www.cp2k.org

GNU General Public License v2.0

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Open chenweiguang2017 opened 10 months ago

chenweiguang2017 commented 10 months ago

I encountered a warning as the title when using CP2K containers to test and calculate H2O-32. How to solve this problem. Thanks.

mkrack commented 10 months ago

A possible workaround to get rid of that warning is to set PREFERRED_DIAG_LIBRARY in the &GLOBAL section to ScaLAPACK

&GLOBAL
  PREFERRED_DIAG_LIBRARY ScaLAPACK
  ...
&END GLOBAL