Hello,
I’m a Chemistry student, have a computer with a Ryzen processor, and got interested on OpenMandriva after noticing it provides a build optimized for the AMD Zen architecture (Znver1 ISO), and the possibility it could allow me to get better performance on some computational chemistry calculations.
In unix-like systems, most quantum chemistry packages (for example, Gamess-US) have math libraries like OpenBLAS, ATLAS or MKL as performance-critical dependencies. This complicates to set up your system, given you may have to compile the math library yourself for best results. For example, see this comment on this post “Benchmark OpenBLAS, Intel MKL vs ATLAS #18”:
I hope this is still active. Did you install the libraries yourself, from sources, or did you use the stock atlas and openblas from a repository. ATLAS really has to be tuned to your system. The tuning can give at least factors of 2-3.
Is not common for these math libraries being present by default on a distro ISO, you either install them from the repository, and risk getting sub-optimal performance, or brave compiling them yourself, what complicates your set-up.
So, my question is, if I install a math library from OpenMandriva repository, in a machine running the Znver1 build, do I get a library optimized for Zen as well, sidestepping the need to compile the library myself? Or is only the software in the ISO pre-optimized for zen, the repository containing generic versions compatible with any x86-64 machine?