[Wien] Wien2k on AVX512 CPUs

[Pavel Ondračka]

On Wed, 2019-02-27 at 06:54 -0600, Laurence Marks wrote:
> The script I used is below, works fine with  versions 19.0.2.187
> 20190117. You might have wanring/issues with the compilation of their
> test programs; I hacked configure.ac to remove them.
> 
> I suspect the issue with HAMILT is misleading, as it has very little
> MKL. I suggest doing "grep Time case.output1" to look at the
> individual parts.
> 

You are of course right. Sigh, I need to read my mails at least once
more before sending... I was of course thinking about DIAG part
(specifically about the single ZHETRD call). HAMILT and HNS are OK. So at least that part I got right.
> ---
> export FFLAGS="-O2 -pc80 -msse4.2 -fminshared -axCORE-AVX512 -pad -ip
> -fimf-precision=high -prec_div -traceback -no-complex-limited-range
> -no-fast-transcendentals -no-ftz "
> export CFLAGS="-O2 -pc80 -msse4.2 -fminshared -axCORE-AVX512 -ip
> -fimf-precision=high -prec_div -traceback -no-complex-limited-range
> -no-fast-transcendentals -no-ftz "
> 
> 
> 
> 
> export MPICC=mpiicc
> export CC=mpiicc
> export CXX=mpiicc
> export F77=mpiifort
> export F90=mpiifort
> export FC=mpiifort
> export FCFLAGS=$FFLAGS
> export MPIFC=mpiifort
> export MPIF90=mpiifort 
> 
> 
> export SCALAPACK_LDFLAGS=
> export SCALAPACK_FCFLAGS=
> export CFLAGS+="-mkl=cluster"
> export FCFLAGS+="-mkl=cluster"
> export CXXFLAGS=$CFLAGS
> 
> 
> ./configure --prefix=/opt/elpaRC1 --disable-shared --enable-avx512 --
> disable-tests --disable-legacy-interface
> make install

Thank you, I'll test this and post results.

Best regards
Pavel