[Wien] Wien2k on AVX512 CPUs

[Laurence Marks]

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.

---
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


On Wed, Feb 27, 2019 at 4:55 AM Pavel Ondračka <pavel.ondracka at email.cz>
wrote:

> On Wed, 2019-02-27 at 04:23 -0600, Laurence Marks wrote:
> > Agreed. For the update see:
> >
> >
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg17832.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=RSL5BeHbH4QIgXcQvoUgFAeYSe0v2PvjQOH4Eh3XooA&s=BPi5TGZtvaKCiItY0wtx2p13ZPxoiv3khUlpXKOs_MQ&e=
>
>
> Yeah, sorry I should have been more specific...
>
> I'm running with the seclr4.F posted in the aforementioned thread.
> Otherwise it would not compile due to the interface change, the Wien2k
> part seems to be working OK, since if I compile ELPA with AVX2 only,
> everything works fine.
>
> I'm aware of the mixed avx2/avx512 nodes elpa problems however ATM I
> have homogeneous nodes, so this should not be a problem.
>
> I used the instructions posted here:
>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__gitlab.mpcdf.mpg.de_elpa_elpa_wikis_installation-2Dexamples-2Dfor-2Ddifferent-2Darchitecures&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=RSL5BeHbH4QIgXcQvoUgFAeYSe0v2PvjQOH4Eh3XooA&s=yAtYZwJg7hW7VmLI1gxpPNbJv1sBFmJsbdUMyE4PGgw&e=
> (they suggest using mpiifort for FC and gcc mpicc for CC), I also tried
> to reduce the optimization level, as I don't in general trust ifort to
> do the right thing at -O3, but as long as I pass --enable-AVX512
> nothing works...
>
> Laurence, would you be so kind to dig up your ELPA config (and compiler
> versions), I'll try that and if it does not work, I'll go bother the
> ELPA guys.
>
> --
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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