[Wien] Compiling WIEN2k with AOCL for AMD processors

[Artem Tarasov]

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