[CP2K-user] [CP2K:11130] Re: van der Waals regtests fail on Intel KNL, and build glitches
Ron Cohen
reco... at gmail.com
Mon Jan 7 19:34:17 UTC 2019
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 <archm... at gmail.com> 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
>>> >>>>
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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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