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

Ronald Cohen reco... at gmail.com
Mon Jan 7 13:52:44 UTC 2019

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
         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,



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
> --
> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
> To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/gzmRqKNt62U/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190107/864dea45/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 849 bytes
Desc: Message signed with OpenPGP
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190107/864dea45/attachment.sig>

More information about the CP2K-user mailing list