[CP2K-user] [CP2K:11123] Re: van der Waals regtests fail on Intel KNL, and build glitches

Ronald Cohen reco... at gmail.com
Mon Jan 7 17:00:06 CET 2019


BTW, in case it was not clear. My Intel builds of POPT and PSMP versions were error free.
The problems were all run time.

Ron

---
Ron Cohen
reco... at gmail.com <mailto:reco... at gmail.com>
skypename: ronaldcohen
twitter: @recohen3




> On Jan 7, 2019, at 5:39 PM, Robert Schade <robert... at uni-paderborn.de> wrote:
> 
> Signed PGP part
> r is automatically private because it is the first iteration variable.
> Every drho(s, i) is only read and written in exactly one loop
> iteration. The statement "COLLAPSE(3)" collapses the three perfectly
> nested loops into one loop. So, IMHO, this code looks ok.
> Best Wishes
> Robert
> 
> 
> On 07.01.19 14:52, Ronald Cohen wrote:
> > Yes, I agree. I have tried the 2018.05 and the 2019.1 intel
> > compilers. The POPT version runs fine, but the PSMP version fails
> > in the vDW routines. I find things like: in qs_dispersion_nonloc.F
> >
> > !$OMP PARALLEL DO DEFAULT(NONE)                      & !$OMP
> > SHARED(ispin,i,n,lo,drho,drho_r)   & !$OMP             PRIVATE(s)
> > & !$OMP             COLLAPSE(3) DO r = 0, n(3)-1 DO q = 0, n(2)-1
> > DO p = 0, n(1)-1 s = r*n(2)*n(1)+q*n(1)+p+1 drho(s, i) = drho(s,
> > i)+drho_r(i, ispin)%pw%cr3d(p+lo(1), q +lo(2), r+lo(3)) END DO END
> > DO END DO !$OMP END PARALLEL DO END DO END DO
> >
> > Doesn’t this have to be marked as a reduction? And shouldn’t r, q,
> > p be labeled private? Perhaps this is automatic, but I do not see
> > that said anywhere. Does gnu treat such differently than intel?
> > Just ideas.
> >
> > I am currently trying the toolchain, but it is building everything
> > from scratch, including blas, lapack, scalapack etc etc, so will
> > take days.
> >
> > Thank you for your help,
> >
> > Sincerely,
> >
> > Ron
> >
> > --- Ron Cohen reco... at gmail.com <mailto:reco... at gmail.com>
> > skypename: ronaldcohen twitter: @recohen3
> >
> >
> >
> >
> >> On Jan 7, 2019, at 2:16 PM, Robert Schade
> >> <robert... at uni-paderborn.de
> >> <mailto:robert... at uni-paderborn.de>> wrote:
> >>
> >> Building cp2k on Intel Xeon Phi Knights Landing (KNL, not to be
> >> confused with KNC!) is not different from building it on any
> >> other Intel CPU. Hence, I think that the failing regtests point
> >> to an underlying issue. Which exact version of the Intel Compiler
> >> and MKL have you tried? Best Wishes Robert
> >>
> >> On 06.01.19 01:59, Ronald Cohen wrote:
> >>> OK—sorry for all the noise. I am trying:
> >>> ./install_cp2k_toolchain.sh --with-elpa=install
> >>> --with-libint=install --with-gcc=install I hate not being able
> >>> to use my intel tools which work for me for everything else
> >>> just fine.
> >>>
> >>> Ron
> >>>
> >>
> >> -- Robert Schade Paderborn Center for Parallel Computing (PC2)
> >> University of Paderborn Warburger Str. 100 D-33098 Paderborn
> >> Germany robert... at uni-paderborn.de
> >> <mailto:robert... at uni-paderborn.de> +49/(0)5251/60-5393
> >>
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> --
> Robert Schade
> Paderborn Center for Parallel Computing (PC2)
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> robert... at uni-paderborn.de
> +49/(0)5251/60-5393
> 
> 

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