<div dir="auto">Agreed. For the update see:<div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17832.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17832.html</a></div><div data-smartmail="gmail_signature" dir="auto"><br></div><div data-smartmail="gmail_signature" dir="auto">____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Feb 27, 2019, 03:24 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">That's exactly what I said:<br>
<br>
The current WIEN2k_18 release cannot be used with ELPA versions more <br>
recent than 2017.<br>
And I don't think that ELPA-2015 had AVX512 support.<br>
<br>
On 2/27/19 10:14 AM, Laurence Marks wrote:<br>
> N.B., there was an seclr4 update posted some time ago, I think by Thomas <br>
> Ruh. This may be needed, and may not be in the current Wien2k release on <br>
> the web page.<br>
> <br>
> The next release will do a better job I suspect.<br>
> <br>
> _____<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what <br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> <br>
> On Wed, Feb 27, 2019, 03:07 Laurence Marks <<a href="mailto:L-marks@northwestern.edu" target="_blank" rel="noreferrer">L-marks@northwestern.edu</a> <br>
> <mailto:<a href="mailto:L-marks@northwestern.edu" target="_blank" rel="noreferrer">L-marks@northwestern.edu</a>> wrote:<br>
> <br>
> I think Peter may have mispoke about the latest elpa. I believe it<br>
> will run OK if you compile it (--enable-AVX512 etc) so the highest<br>
> kernel is equal to the lowest instruction set you use. You may also<br>
> get it to work by using their environmental variables. With the<br>
> current Wien2k you cannot exploit elpa optimally if you have a<br>
> heterogeneous set of nodes.<br>
> <br>
> I would say 30% faster comparing a 6130 to a E5-2650. However, ifort<br>
> compiler switches can make a big difference, as can the mpi version.<br>
> <br>
> N.B., I can dig up my elpa compiler options later if needed. I use<br>
> ifort/icc/mpiifort/mpiicc.<br>
> <br>
> _____<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> <br>
> On Wed, Feb 27, 2019, 02:50 Peter Blaha<br>
> <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>><br>
> wrote:<br>
> <br>
> We have an Intel I7-7820X CPU @ 3.60GHz with 8 cores and avx512.<br>
> <br>
> The testcase with OMP_NUM_THREADS=1 runs a bit faster with<br>
> avx512 than<br>
> with avx2, but it is a rather small effect (at least when<br>
> working with<br>
> this MKL_ENABLE_INSTRUCTIONS variable:<br>
> ----------------------avx512<br>
> TIME HAMILT (CPU) = 5.1, HNS = 2.1, HORB = <br>
> 0.0,<br>
> DIAG = 15.3<br>
> TIME HAMILT (WALL) = 5.4, HNS = 2.1, HORB = <br>
> 0.0,<br>
> DIAG = 15.3<br>
> ----------------------avx2<br>
> TIME HAMILT (CPU) = 5.8, HNS = 2.5, HORB = <br>
> 0.0,<br>
> DIAG = 16.3<br>
> TIME HAMILT (WALL) = 6.1, HNS = 2.5, HORB = <br>
> 0.0,<br>
> DIAG = 16.3<br>
> <br>
> However, when using OMP_NUM_THREADS=8, this difference is further<br>
> reduced (probably due to memory bounds ?)<br>
> -----------------------avx512<br>
> TIME HAMILT (CPU) = 19.9, HNS = 7.7, HORB = <br>
> 0.0,<br>
> DIAG = 24.2<br>
> TIME HAMILT (WALL) = 2.6, HNS = 1.0, HORB = <br>
> 0.0,<br>
> DIAG = 3.2<br>
> ------------------------avx2<br>
> TIME HAMILT (CPU) = 20.0, HNS = 7.4, HORB = <br>
> 0.0,<br>
> DIAG = 27.0<br>
> TIME HAMILT (WALL) = 2.6, HNS = 1.0, HORB = <br>
> 0.0,<br>
> DIAG = 3.5<br>
> -------------------------------------------------------------------------<br>
> <br>
> Yes, we have the latest ELPA elpa-2018.11.001 installed. Seems<br>
> to run<br>
> without problems and is overall significantly better than the<br>
> old ELPA),<br>
> but it requires a change in the user interface. The next release of<br>
> WIEN2k will have two elpa versions supported, a ELPA15 (which is in<br>
> WIEN2k_18), and a new ELPA interface for elpa versions later<br>
> than 2017<br>
> (this is somehow like FFTW2 and FFTW3 versions).<br>
> <br>
> So in essence: with the present code one cannot use<br>
> ELPA-versions from<br>
> 2017 or later.<br>
> <br>
> On 2/27/19 7:34 AM, Pavel Ondračka wrote:<br>
> > Dear mailing list,<br>
> ><br>
> > just out of curiosity has anyone any experience running<br>
> Wien2k on a<br>
> > AVX512 capable machine (eg. the KNL accelerators or recent Intel<br>
> > skylake-avx512 CPUs)?<br>
> ><br>
> > Recently my cluster updated to this skylake-avx512 machines<br>
> however I'm<br>
> > unable to get any better performance for Wien2k. In<br>
> particular MKL seem<br>
> > to suck, for example in single core performance (with the serial<br>
> > test_case) the eigenvalue problem is actually faster when I<br>
> forbid the<br>
> > usage of AVX512 instructions:<br>
> ><br>
> > running with MKL_VERBOSE=1 MKL_ENABLE_INSTRUCTIONS=AVX2<br>
> > MKL_VERBOSE<br>
> ><br>
> ZHETRD(L,3481,0x2b74d8567cc0,3481,0x2b74d82121c0,0x2b74d8218e88,0x2b74e<br>
> > f769b00,0x2b74ef777490,452530,0) 10.21s CNR:OFF Dyn:1 FastMM:1<br>
> > TID:0 NThr:1<br>
> ><br>
> > with MKL_ENABLE_INSTRUCTIONS=AVX512<br>
> > MKL_VERBOSE<br>
> ><br>
> ZHETRD(L,3481,0x2b5397c96cc0,3481,0x2b53979411c0,0x2b5397947e88,0x2b53a<br>
> > ee98b00,0x2b53aeea6490,452530,0) 12.31s CNR:OFF Dyn:1 FastMM:1<br>
> > TID:0 NThr:1<br>
> ><br>
> > This is somewhat compensated by speedups in the hamilt part<br>
> (the VML<br>
> > stuff and various ?GEMMs seem to be actually slightly<br>
> faster), but<br>
> > overall the performance is mostly the same with and without<br>
> the AVX512<br>
> > stuff. OpenBLAS is maybe 15% slower so not an option as well...<br>
> ><br>
> > Moreover for MPI version I'm not able to get a correctly<br>
> working ELPA<br>
> > compiled with the AVX512 support (I went for the latest elpa-<br>
> > 2018.11.001 version), it just returns bogus results and<br>
> diverges after<br>
> > few iterations. If someone has this working I'd be really<br>
> grateful for<br>
> > a working configure line, and advice with which elpa and<br>
> which compiler<br>
> > version this was.<br>
> ><br>
> > Unfortunately I was not able to get any support from the<br>
> cluster admins<br>
> > beyond "We see a 30% per-core performance increase in average"<br>
> > therefore asking here if anyone has experience with such<br>
> machines.<br>
> ><br>
> > Any advice would be appreciated.<br>
> > Best regards<br>
> > Pavel<br>
> ><br>
> > _______________________________________________<br>
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> ><br>
> <br>
> -- <br>
> <br>
> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a><br>
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