[CP2K-user] [CP2K:16425] ELPA not working (toolchain build)

Nicholas Winner nwinner at berkeley.edu
Mon Jan 3 21:32:46 UTC 2022

Hello devs,

I have built CP2K 8.2 on a new machine recently, and ELPA seems to not be 
built properly.

While everything built without error messages, when I run geometry 
optimization on this cluster, the code hangs after the first force 
eevaluation, which is where ELPA is called for the BFGS algorithm. When I 
specify "preferred_diag_library sl" in my input file, the issue goes away. 
So I know it is something to do with ELPA.

I used the cp2k toolchain to install ELPA (v2020.11.001). Is it possible 
that its the ELPA version?

Any help is appreciated. I can use scalapack instead of ELPA for now, but 
it would be nice to have it working properly.

I have attached the makefile I used for cp2k if that's important. 

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