[CP2K-user] [CP2K:11121] Re: van der Waals regtests fail on Intel KNL, and build glitches

[Robert Schade]

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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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