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.