[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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