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

[Ronald Cohen]

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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