[CP2K-user] [CP2K:11100] Re: van der Waals regtests fail on Intel KNL, and build glitches

Ronald Cohen reco... at gmail.com
Fri Jan 4 13:52:15 UTC 2019


Yes, I did use the tool chain. The arch file is here. It has only minor changes from the distributed one.
Thank you!

Ron

---
Ron Cohen
reco... at gmail.com <mailto:reco... at gmail.com>
skypename: ronaldcohen
twitter: @recohen3




> On 4. Jan 2019, at 01:33, Anton Kudelin <archm... at gmail.com> wrote:
> 
> Dear Ronald,
> 
> Could you attach your arch file, please? Did you try to build CP2K via the toolchain?
> 
> Anton K.
> 
> On Thursday, January 3, 2019 at 11:59:33 PM UTC+3, Ronald Cohen wrote:
> regtest-dft-vdw-corr-2 and regtest-dft-vdw-corr-3 regtests fail badly with PSMP under the intelx arch file or intel.psmp . 
> 
> starting regression tests in /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-03_19-57-15/tests/QS/regtest-dft-vdw-corr-3 (1 of 3)
> >>> /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-03_19-57-15/tests/QS/regtest-dft-vdw-corr-3
>     argon05.inp                                               -85.02651698126142  WRONG RESULT TEST 1 
>     argon06.inp                                               -85.18843047970840  WRONG RESULT TEST 1 
>     argon07.inp                                               -85.05106863151636         RUNTIME FAIL 
>     argon08.inp                                               -85.05196996972870         RUNTIME FAIL 
>     argon09.inp                                               -85.05093416391124         RUNTIME FAIL 
>     argon10.inp                                               -85.05042273661144         RUNTIME FAIL 
>     argon11.inp                                               -84.69895559036574         RUNTIME FAIL 
>     argon12.inp                                               -84.69905608268989         RUNTIME FAIL 
>     argon13.inp                                               -84.81586971061908  WRONG RESULT TEST 1 
>     argon14.inp                                               -84.69906586167036  WRONG RESULT TEST 1 
>     argon-beef.inp                                            -42.46319102018110  WRONG RESULT TEST 1 
>     dftd3bj_t1.inp                                             -0.00355123783846     OK (   2.04 sec) 
>     dftd3bj_t2.inp                                             -0.05897356220363     OK (   3.56 sec) 
>     dftd3bj_t3.inp                                             -0.00112424003807     OK (   4.34 sec) 
>     dftd3bj_t4.inp                                                -84.2983390350     OK (   4.39 sec) 
> <<< /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-03_19-57-15/tests/QS/regtest-dft-vdw-corr-3 (1 of 3) done in 1253.00 sec
> Starting regression tests in /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-03_19-57-15/tests/QS/regtest-dft-vdw-corr-2 (2 of 3)
> >>> /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-03_19-57-15/tests/QS/regtest-dft-vdw-corr-2
>     dftd3_t4.inp                                               -0.02290735609940     OK (   2.99 sec) 
>     dftd3_t5.inp                                               -0.00012095226817     OK (   2.60 sec) 
>     dftd3_t6.inp                                                  -84.2986351038     OK (   4.46 sec) 
>     dftd3_t7.inp                                                  -84.2986244998     OK (   4.21 sec) 
>     dftd3_t8.inp                                               -0.00115782786021     OK (   4.42 sec) 
>     dftd3_t9.inp                                               -0.00115772641844     OK (   2.57 sec) 
>     dftd3_t10.inp                                              -0.00117296325816     OK (   2.65 sec) 
>     dftd3_t11.inp                                                 -84.2986400085     OK (  14.46 sec) 
>     dftd3_t12.inp                                              -0.00117296325816     OK (   6.65 sec) 
>     dftd3_t13.inp                                              -0.00045037056834     OK (   1.77 sec) 
>     dftd3_t14.inp                                              -0.00022349123009     OK (   1.83 sec) 
>     argon01.inp                                               -85.04150374301580  WRONG RESULT TEST 1 
>     argon02.inp                                               -85.20388952727301  WRONG RESULT TEST 1 
>     argon03.inp                                               -84.83719734168366  WRONG RESULT TEST 1 
>     argon04.inp                                               -84.50083943001719  WRONG RESULT TEST 1 
> 
> This being run with:
> 
> ./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
> 
> and was compiled with 
> make -j 8 ARCH=Linux-x86-64-intelx VERSION=psmp SYM=1 LIBINTROOT=/mnt/beegfs LIBXCROOT=/mnt/beegfs ELPAROOT=/mnt/beegfs AVX=3 MIC=0 CC=icc CXX=icpc OMP=1 IPO=0
> 
> There are also a few glitches in the build. In particular I had to
> cp ./lib/Linux-x86-64-intelx/psmp/libxsmm/include/* ./obj/Linux-x86-64-intelx/psmp/
> and
> similarly for libxsmm mod files as the build process does not include them automatically even after building then via the arch file. Also
> -j n does not work -- one gets: 
> make[3]: warning: jobserver unavailable: using -j1.  Add '+' to parent make rule
> 
> Any help appreciated! 
> 
> Sincerely,
> 
> Ronald Cohen
> 
> Extreme Materials Initiative
> Geophysical Laboratory
> Carnegie Institution
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> 
> 
> 
> 
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