[CP2K-user] [CP2K:11127] Re: van der Waals regtests fail on Intel KNL, and build glitches
Ronald Cohen
reco... at gmail.com
Mon Jan 7 18:06:16 UTC 2019
So I tried:
export KMP_STACKSIZE=512M
rcohen at tomcat3:~/CP2K/cp2k$ ./tools/regtesting/do_regtest -arch Linux-x86-64-intel -version psmp -restrictdir QS/regtest-dft-vdw-corr-1/ -restrictdir QS/regtest-dft-vdw-corr-2/ -restrictdir QS/regtest-dft-vdw-corr-3/ -restrictdir QS/regtest-dft-vdw-corr-3/ -nobuild -mpiranks 4 -ompthreads 4 -maxtasks 16 |& tee testwith512MKMP_STACKSIZE.out &
and I still get:
< /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-07_18-24-16/tests/QS/regtest-dft-vdw-corr-3 (1 of 3) done in 775.00 sec
>>> /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-07_18-24-16/tests/QS/regtest-dft-vdw-corr-3
argon05.inp -85.02462435591488 WRONG RESULT TEST 1
argon06.inp -85.18989253445228 WRONG RESULT TEST 1
argon07.inp -85.05087192159809 RUNTIME FAIL
argon08.inp -85.05201740647929 RUNTIME FAIL
argon09.inp -85.05086520280044 RUNTIME FAIL
argon10.inp -85.05070440200512 RUNTIME FAIL
argon11.inp -84.69892988333885 RUNTIME FAIL
argon12.inp -84.69900817368848 RUNTIME FAIL
argon13.inp -84.81306482759408 WRONG RESULT TEST 1
argon14.inp -84.69889654472566 WRONG RESULT TEST 1
argon-beef.inp -42.46311172518392 WRONG RESULT TEST 1
dftd3bj_t1.inp -0.00355123783846 OK ( 1.19 sec)
dftd3bj_t2.inp -0.05897356220363 OK ( 2.20 sec)
dftd3bj_t3.inp -0.00112424003807 OK ( 3.75 sec)
dftd3bj_t4.inp -84.2983390350 OK ( 3.86 sec)
<<< /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-07_18-24-16/tests/QS/regtest-dft-vdw-corr-3 (1 of 3) done in 775.00 sec
Starting regression tests in /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-07_18-24-16/tests/QS/regtest-dft-vdw-corr-2 (2 of 3)
Starting regression tests in /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-07_18-24-16/tests/QS/regtest-dft-vdw-corr-2 (2 of 3)
Almost all of the non vdw routines pass.
Sincerely,
Ron
---
Ron Cohen
reco... at gmail.com <mailto:reco... at gmail.com>
skypename: ronaldcohen
twitter: @recohen3
> On Jan 7, 2019, at 6:12 PM, Robert Schade <robert... at uni-paderborn.de> wrote:
>
> Signed PGP part
> 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
> >>>>
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> >>
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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
> >> <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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