[CP2K-user] [CP2K:11130] Re: van der Waals regtests fail on Intel KNL, and build glitches
Alfio Lazzaro
alfio.... at gmail.com
Tue Jan 8 08:13:41 UTC 2019
Hi Ron,
Could you share one of the FAILED logs? For instance the log of
argon07.inp. The regtests script prints the last part of the log at the end
of its execution... My suspicious is that these failing tests are dying
because of a numerical assert in CP2K, so they can be included in the WRONG
category. Now, you are saying that the problem comes from PSMP build, so my
first try (very conservative) would be to use a single thread and see if it
works. Note that CP2K tests with 2 threads (while you are using 4). Another
possibility would be to avoid AVX512 vectorization (CP2K doesn't test it
yet). Also, I have just realized that CP2K doesn't test 18.0.5 for PSMP and
19.x at all (see CP2K tests at https://dashboard.cp2k.org/ ). So, my
suggestion is to reproduce what it is already tested by CP2K. A good
starting point is this test
https://www.cp2k.org/static/regtest/trunk/swan-skl28/CRAY-XC40-intel-mkl.psmp_18.0.3.222.out
Alfio
Il giorno lunedì 7 gennaio 2019 20:34:23 UTC+1, Ronald Cohen ha scritto:
>
> I did build also with precise but did not help. The values are very wrong
> , not slightly. Ron
>
> Sent from my iPhone
>
> On Jan 7, 2019, at 20:13, Anton Kudelin <arch... at gmail.com <javascript:>>
> wrote:
>
> 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
>> skypename: ronaldcohen
>> twitter: @recohen3
>>
>>
>>
>>
>> On Jan 7, 2019, at 6:12 PM, Robert Schade <robe... 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 rec... at gmail.com <mailto:... at gmail.com>
>> > skypename: ronaldcohen twitter: @recohen3
>> >
>> >
>> >
>> >
>> >> On Jan 7, 2019, at 5:39 PM, Robert Schade
>> >> <robe... at uni-paderborn.de
>> >> <mailto:rob... 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 rec... at gmail.com <mailto:... at gmail.com>
>> >> <mailto:... at gmail.com>
>> >>> skypename: ronaldcohen twitter: @recohen3
>> >>>
>> >>>
>> >>>
>> >>>
>> >>>> On Jan 7, 2019, at 2:16 PM, Robert Schade
>> >>>> <robe... at uni-paderborn.de
>> >>>> <mailto:rob... at uni-paderborn.de>
>> >>>> <mailto:rob... 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 robe... at uni-paderborn.de
>> >> <mailto:rob... at uni-paderborn.de>
>> >>>> <mailto:rob... at uni-paderborn.de> +49/(0)5251/60-5393
>> >>>>
>> >>>> -- You received this message because you are subscribed to a
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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
>> >> <mailto:rob... 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
>> robe... at uni-paderborn.de
>> +49/(0)5251/60-5393
>>
>>
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