install CP2K with AOCL instead of ACML

[Dan_M]

Dear all,

I am trying to compile CP2K in an AMD Epyc 7H12 cluster, where AOCL is installed. I assumed that AOCL would be equivalent to ACML, as ACML is said to be end-of-life now. However, the toolchain installation reports the error '-lacml not found' when invoking the toolchain with the options --math-mode=acml --with-acml=system. I checked that in the paths one can find the amd libraries for fftw3 and a number of libraries I understand are the new AMD high-performance equivalents of Blas, Lapack, etc etc (named BLIS, LibFLAME, LibM, etc). But I do not know whether CP2K is supposed to work well with these, or how exactly I should instruct the toolchain to recognize the different libraries.

Could someone comment on that?

Thanks a lot!

D.

[Dan_M]

BTW: this I am trying with CP2K-9.1 version. I looked briefly at the 2023.1, and based on the look of the install_acml.sh script in the toolchain, I assume there would be no big difference. Am I wrong?

Thanks again,

D.