[Wien] Wien2k on AVX512 CPUs

[Laurence Marks]

OK.

One thing to be aware of: IMHO elpa is fast, but has bad memory management.
There is a significant spike in the memory useage at the end of it,
probably when it is finishing up the eigenvectors. There appears to be no
way to know a-priori how much memory it will use or control it, so you may
get an OOM crash (of the job or even nodes).

You can mitigate this by being careful about only using a nband value that
is a safe few percent above the Fermi energy (unless of course you want the
unoccupued DOS or similar).

On Wed, Feb 27, 2019 at 8:35 AM Pavel Ondračka <pavel.ondracka at email.cz>
wrote:

> 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
>
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-- 
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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