Dear all,
after I found a nice speed-up with MKL (I know, that's common knowledge
- though getting it to pick up Scalapack with OpenMPI isn't so much),
I'd like to finally know how to build QE to achieve best performance
(which varies for specific systems/models of course).
Basically I intend to build different permutations with spack, then run
benchmark systems with it.
I've run into two problems:
- is there still a flag for disabling threaded versions of MKL? for a
threaded MKL spack always outputs all the link flags, and QE picks up
the threaded version if it's enabled. documentation still mentions a
"--with-openmp"-flag, which could mitigate this. That's not a big issue
however, the question is just, how this works together with the
--enable-openmp-flag?
- which version of ELPA should I use. Just doing a spack install tried
to use elpa-2019.(5?) and QE 6.5 which resulted in a missing elpa1.mod.
Internet search reveals that QE is by default only compatible with older
elpa and there is a config switch -D __ELPA2018 or similar to use newer
ones? What should I choose here?
Best Regards
--
Felix Mayr, M.Sc.
research assistant
Technical University of Munich
Department of Electrical and Computer Engineering
Simulation of Nanosystems for Energy Conversion
Arcisstraße 21
80333 Munich, Germany
email: [email protected]
phone: +49-89-289-26933
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