[CP2K-user] [CP2K:11120] Re: van der Waals regtests fail on Intel KNL, and build glitches

[Ronald Cohen]

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> 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
> +49/(0)5251/60-5393
> 
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