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

[Anton Kudelin]

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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