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