[CP2K-user] [CP2K:11127] Re: van der Waals regtests fail on Intel KNL, and build glitches

Anton Kudelin archm... at gmail.com
Mon Jan 7 19:13:16 CET 2019


Could you add "-fp-model precise" to CFLAGS and FCFLAGS? It won't fix 
'RUNTIME FAIL', but could help with 'WRONG RESULT'.

On Monday, January 7, 2019 at 9:06:28 PM UTC+3, Ronald Cohen wrote:
>
> 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
> rec... at gmail.com <javascript:>
> skypename: ronaldcohen
> twitter: @recohen3
>
>
>
>
> On Jan 7, 2019, at 6:12 PM, Robert Schade <robe... at uni-paderborn.de 
> <javascript:>> 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 rec... at gmail.com <javascript:> <mailto:... at gmail.com 
> <javascript:>>
> > skypename: ronaldcohen twitter: @recohen3
> >
> >
> >
> >
> >> On Jan 7, 2019, at 5:39 PM, Robert Schade
> >> <robe... at uni-paderborn.de <javascript:>
> >> <mailto:rob... at uni-paderborn.de <javascript:>>> 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 rec... at gmail.com <javascript:> <mailto:... at gmail.com 
> <javascript:>>
> >> <mailto:... at gmail.com <javascript:>>
> >>> skypename: ronaldcohen twitter: @recohen3
> >>>
> >>>
> >>>
> >>>
> >>>> On Jan 7, 2019, at 2:16 PM, Robert Schade
> >>>> <robe... at uni-paderborn.de <javascript:>
> >>>> <mailto:rob... at uni-paderborn.de <javascript:>>
> >>>> <mailto:rob... at uni-paderborn.de <javascript:>>> 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 robe... at uni-paderborn.de <javascript:>
> >> <mailto:rob... at uni-paderborn.de <javascript:>>
> >>>> <mailto:rob... at uni-paderborn.de <javascript:>> +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 robe... at uni-paderborn.de <javascript:>
> >> <mailto:rob... at uni-paderborn.de <javascript:>> +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
> robe... at uni-paderborn.de <javascript:>
> +49/(0)5251/60-5393
>
>
>
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