[Wien] Compiling WIEN2k with AOCL for AMD processors

[Ruh, Thomas]

Hi,

it seems to me that you are using different MPI libraries for WIEN2k and your ScaLAPACK.
Have you tried using the same library that was used to compile ScaLAPACK for WIEN2k as well?

Regarding "kicking out" all Intel stuff, that is definitely not necessary. We recently switched to openMPI, but used Intel compilers to install it and that works perfectly fine.

Regards,
Thomas  
________________________________________
Von: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> im Auftrag von Artem Tarasov <artem.tarasov at spbu.ru>
Gesendet: Donnerstag, 27. August 2020 02:30
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Compiling WIEN2k with AOCL for AMD processors

Dear WIEN2k users,

Recently I have found that Intel's MKL library runs a hardware check,
and by default will prevent the AVX2 unit on AMD processors from
functioning. If it finds AMD processor then it will follow a code path
that only optimizes to the old (ancient) SSE2 instruction level i.e it
doesn't take advantage of the performance features on AMD and the
performance will be several times slower than it "need" to be. Has
anyone tried to compile Wien2k with AOCL (AMD Optimizing CPU
Libraries)?

I have difficulties with using AMD ScaLAPACK libraries in the make
file of the lapw1 module. I get error:

“libmpi.so.40, needed by /home/ryzen/amd/aocl/2.2/lib/libscalapack.so,
may conflict with libmpi.so.12”

So, I’m not sure about my choice of compilers and flags for using AMD
libraries.

I suppose that I just need to fully refuse using all components of
Intel Parallel Studio and instead them by the gcc+gfortran+OpenMPI (or
MPICH) combination.

If someone use such compilation of Wien2k and could share information
about compilers and flags used it would be very helpful for me.

Also, I would like to know about the possibility of replacing BLACS
libraries by AMD BLIS.

Best regards,
Artem Tarasov
Department of Solid State Electronics
Saint Petersburg University
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