[CP2K-user] [CP2K:11126] Re: van der Waals regtests fail on Intel KNL, and build glitches

[Robert Schade]

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA256

Could you try setting KMP_STACKSIZE to something large in the terminal
session with "export KMP_STACKSIZE=512m" before you rerun the regtests
with your intel-psmp-binary that failed before?
Please also make sure that the general stack size is not the problem
by running "ulimt -s unlimited" in the same terminal where you want to
execute the regtests.
Best Wishes
Robert

On 07.01.19 18:00, Ronald Cohen wrote:
> 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 
>> <mailto: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>
>> <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> 
>>>> <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>
>>>> <mailto: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
>> <mailto:cp2k+uns... at googlegroups.com>. To post to this
>> group, send
>>>> email to cp... at googlegroups.com
>>>> <mailto:cp... at googlegroups.com>.
>> Visit this group at
>>>> https://groups.google.com/group/cp2k. For more options,
>>>> visit https://groups.google.com/d/optout.
>>> 
>>> -- You received this message because you are subscribed to the 
>>> Google Groups "cp2k" group. To unsubscribe from this group and
>>> stop receiving emails from it, send an email to 
>>> cp2k+uns... at googlegroups.com
>> <mailto:cp2k+uns... at googlegroups.com>
>>> <mailto:cp2k+uns... at googlegroups.com>. To post to this
>>> group, send email to cp... at googlegroups.com
>>> <mailto:cp... at googlegroups.com> <mailto:cp... at googlegroups.com>.
>>> Visit this group at https://groups.google.com/group/cp2k. For
>>> more options, visit https://groups.google.com/d/optout.
>> 
>> -- 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
>> 
> 
> -- You received this message because you are subscribed to the
> Google Groups "cp2k" group. To unsubscribe from this group and stop
> receiving emails from it, send an email to
> cp2k+uns... at googlegroups.com 
> <mailto:cp2k+uns... at googlegroups.com>. To post to this group,
> send email to cp... at googlegroups.com 
> <mailto:cp... at googlegroups.com>. Visit this group at
> https://groups.google.com/group/cp2k. For more options, visit
> https://groups.google.com/d/optout.

- -- 
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
-----BEGIN PGP SIGNATURE-----

iHUEAREIAB0WIQTxLkqaR9fh1LxjbrgesT2Bq8ihsAUCXDOIggAKCRAesT2Bq8ih
sK8nAPkBwCp9jWlAeXe51okHPNDMT4dY/0XDWIGRhdL2CzQMmwD/RmthpKOMFj3n
VSOSWZ+Fqv/bHk2yuwXYFOp48WJ6Tfc=
=VQB6
-----END PGP SIGNATURE-----