[CP2K-user] [CP2K:21842] --math-mode and --mpi-mode combination

jona...@hotmail.com jonas.baa at hotmail.com
Sun Sep 21 19:33:08 UTC 2025


I'm wondering what the correct combination of --math-mode="?" and 
--mpi-mode="?" is when downloading Cp2k for running on an "AMD EPYC 7763 
64-Core Processor" Cpu?
Is it possible to use "mkl" and "intelmpi" even if I'm running on an AMD 
Cpu? Or is it more suitable to use "mkl" and "openmpi"? 

Also, according to the linking instructions to gromacs, it seems like we 
are supposed to use "openblas" and "openmpi". However, these lines in the 
cmake command for gromacs does not seem to be correct of some unknown 
reason:" -DGMX_BLAS_USER=/home/users/jonasbaa/WaterPhase/cp2kgriffith/tools/toolchain/install/openblas-0.3.30/lib/libopenblas.a 
\
-DGMX_LAPACK_USER=/home/users/jonasbaa/WaterPhase/cp2kgriffith/tools/toolchain/install/openblas-0.3.30/lib/libopenblas.a 
\"?

Would appreciate help here...

Best regards,
Jonas Båtnes

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