<div dir="ltr">regtest-dft-vdw-corr-2 and regtest-dft-vdw-corr-3 regtests fail badly with PSMP under the intelx arch file or intel.psmp . <br><div><br></div><div><div>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)</div><div>>>> /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-03_19-57-15/tests/QS/regtest-dft-vdw-corr-3</div><div> argon05.inp -85.02651698126142 WRONG RESULT TEST 1 </div><div> argon06.inp -85.18843047970840 WRONG RESULT TEST 1 </div><div> argon07.inp -85.05106863151636 RUNTIME FAIL </div><div> argon08.inp -85.05196996972870 RUNTIME FAIL </div><div> argon09.inp -85.05093416391124 RUNTIME FAIL </div><div> argon10.inp -85.05042273661144 RUNTIME FAIL </div><div> argon11.inp -84.69895559036574 RUNTIME FAIL </div><div> argon12.inp -84.69905608268989 RUNTIME FAIL </div><div> argon13.inp -84.81586971061908 WRONG RESULT TEST 1 </div><div> argon14.inp -84.69906586167036 WRONG RESULT TEST 1 </div><div> argon-beef.inp -42.46319102018110 WRONG RESULT TEST 1 </div><div> dftd3bj_t1.inp -0.00355123783846 OK ( 2.04 sec) </div><div> dftd3bj_t2.inp -0.05897356220363 OK ( 3.56 sec) </div><div> dftd3bj_t3.inp -0.00112424003807 OK ( 4.34 sec) </div><div> dftd3bj_t4.inp -84.2983390350 OK ( 4.39 sec) </div><div><<< /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</div><div>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)</div><div>>>> /home/rcohen/CP2K/cp2k/TEST-Linux-x86-64-intel-psmp-2019-01-03_19-57-15/tests/QS/regtest-dft-vdw-corr-2</div><div> dftd3_t4.inp -0.02290735609940 OK ( 2.99 sec) </div><div> dftd3_t5.inp -0.00012095226817 OK ( 2.60 sec) </div><div> dftd3_t6.inp -84.2986351038 OK ( 4.46 sec) </div><div> dftd3_t7.inp -84.2986244998 OK ( 4.21 sec) </div><div> dftd3_t8.inp -0.00115782786021 OK ( 4.42 sec) </div><div> dftd3_t9.inp -0.00115772641844 OK ( 2.57 sec) </div></div><div><div> dftd3_t10.inp -0.00117296325816 OK ( 2.65 sec) </div><div> dftd3_t11.inp -84.2986400085 OK ( 14.46 sec) </div><div> dftd3_t12.inp -0.00117296325816 OK ( 6.65 sec) </div><div> dftd3_t13.inp -0.00045037056834 OK ( 1.77 sec) </div><div> dftd3_t14.inp -0.00022349123009 OK ( 1.83 sec) </div><div> argon01.inp -85.04150374301580 WRONG RESULT TEST 1 </div><div> argon02.inp -85.20388952727301 WRONG RESULT TEST 1 </div><div> argon03.inp -84.83719734168366 WRONG RESULT TEST 1 </div><div> argon04.inp -84.50083943001719 WRONG RESULT TEST 1 </div></div><div><br></div><div>This being run with:</div><div><br></div><div>./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<br></div><div><br></div><div>and was compiled with </div><div> 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<br></div><div><br></div><div>There are also a few glitches in the build. In particular I had to</div><div> cp ./lib/Linux-x86-64-intelx/psmp/libxsmm/include/* ./obj/Linux-x86-64-intelx/psmp/<br></div><div>and</div><div>similarly for libxsmm mod files as the build process does not include them automatically even after building then via the arch file. Also</div><div>-j n does not work -- one gets: </div><div><div>make[3]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule</div></div><div><br></div><div>Any help appreciated! </div><div><br></div><div>Sincerely,</div><div><br></div><div>Ronald Cohen</div><div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; text-align: -webkit-auto; text-size-adjust: auto; font-variant-east-asian: normal; line-height: normal; overflow-wrap: break-word;"><br></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; text-align: -webkit-auto; text-size-adjust: auto; font-variant-east-asian: normal; line-height: normal; overflow-wrap: break-word;">Extreme Materials Initiative<br class="">Geophysical Laboratory<br class="">Carnegie Institution<br class="">5251 Broad Branch Rd., N.W.<br class="">Washington, D.C. 20015<br class=""></div></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; text-align: -webkit-auto; text-size-adjust: auto; font-variant-east-asian: normal; line-height: normal; overflow-wrap: break-word;"><br></div><div><br></div><div><br></div></div>