<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Attila<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Such unspecific segfaults can be caused by a stack size limit which is too small. “ulimit –s” will show the current limit using bash. You may try «ulimit –s unlimited», if the value is small.<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Best<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <div> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp2k@googlegroups.com <cp2k@googlegroups.com> <b>Im Auftrag von </b>Tat<br> <b>Gesend</b></span><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">et:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> Freitag, 29. Oktober 2021 18:11<br> <b>An:</b> cp2k <cp2k@googlegroups.com><br> <b>Betreff:</b> [CP2K:16148] Regtest Segfaults with PSMP Intel ONEAPI 2021.3.0<o:p></o:p></span></p> </div> </div> <p class="MsoNormal"><o:p> </o:p></p> <div> <p class="MsoNormal">Dear all,<o:p></o:p></p> </div> <div> <p class="MsoNormal">after compiling CP2K 8.2 with Intel ONEAPI (mpiifort, MKL, OpenMP, Intel MPI) v. 2021.3.0 I am getting Segfaults for some (57) regression tests. A debug build (-DBG=1) of CP2K with this compiler (uses the command line quoted below) produces the attached sample outputs. <o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">(Libraries are elpa-2021.05.002; libint-v2.6.0-cp2k-lmax-7; libxc-5.1.5; plumed-2.7.2; libxsmm-1.16.3. The machine is a Linux box with 2x16-core Intel Xeon Silver 4216 CPUs with HT, 128GB RAM, kernel v. 4.19.0-14.)<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Is this a known problem? Can you suggest me how to fix the build? <o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Thank you in advance,<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Attila<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal"><span style="font-size:7.5pt"> --------------------------------------------------------</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt"> Smear method: FERMI_DIRAC</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt"> Electronic temperature [K]: 293.0</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt"> Electronic temperature [a.u.]: 9.28E-04</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt"> Accuracy threshold: 1.00E-10</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt"> --------------------------------------------------------</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt"> No outer SCF</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">Image PC Routine Line Source </span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 000000001D10E51A Unknown Unknown Unknown</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">libpthread-2.28.s 00007F4D1C7C2730 Unknown Unknown Unknown</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 000000000594444C cp_array_sort_mp_ 44 cp_array_sort.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 00000000056AEFC3 pw_grids_mp_pw_gr 1804 pw_grids.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 000000000569A63B pw_grids_mp_pw_gr 614 pw_grids.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 0000000005699C36 pw_grids_mp_pw_gr 422 pw_grids.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 000000000178F578 pw_env_methods_mp 403 pw_env_methods.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 0000000001900B39 qs_environment_me 250 qs_environment_methods.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 00000000018FEBCC qs_environment_me 159 qs_environment_methods.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 00000000018FA8A8 qs_environment_mp 1596 qs_environment.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 00000000018DF729 qs_environment_mp 370 qs_environment.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 0000000001237861 f77_interface_mp_ 789 f77_interface.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 00000000008D46C3 cp2k_runs_mp_cp2k 298 cp2k_runs.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 00000000008DD962 cp2k_runs_mp_run_ 990 cp2k_runs.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 00000000008D37AD MAIN__ 357 cp2k.F</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 00000000008CF422 Unknown Unknown Unknown</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">libc-2.28.so 00007F4D1A72F09B __libc_start_main Unknown Unknown</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp 00000000008CF32A Unknown Unknown Unknown</span><o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif">mpiifort -c -g -debug -free -fpp -threads -traceback -qopenmp -O0 -xHost -qopt-zmm-usage=low -D__NO_IPI_DRIVER -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__INTEL -D__LIBINT -D__MAX_CONTR=4 -D__LIBXC -D__PLUMED2 -D__ELPA -D__MKL -D__FFTW3 -I/home/tat/cp2k-8.2/obj/Linux-x86-64-intelx/psmp/exts/dbcsr -I/home/tat/libint/intel-skx/include -I/home/tat/libxc/intel-skx/include -I/home/tat/elpa/intel-skx-omp/include/elpa_openmp-2021.05.002/elpa/ -I/home/tat/elpa/intel-skx-omp/include/elpa_openmp-2021.05.002/elpa/../modules -I/opt/intel/oneapi/mkl/2021.3.0/include -I/opt/intel/oneapi/mkl/2021.3.0/include/fftw -diag-disable 8290,8291,10010,10212,10411,11060 -D__COMPILE_ARCH="\"Linux-x86-64-intelx\"" -D__COMPILE_DATE="\"Fri 29 Oct 2021 02:37:05 PM CEST\"" -D__COMPILE_HOST="\"charon12\"" -D__COMPILE_REVISION="\"git:310b7ab\"" -D__DATA_DIR="\"/home/tat/cp2k-8.2/data\"" -D__SHORT_FILE__="\"tmc/tmc_master.F\"" -I'/home/tat/cp2k-8.2/src/tmc/' -I'/home/tat/cp2k-8.2/obj/Linux-x86-64-intelx/psmp/exts/dbcsr'</span></b><o:p></o:p></p> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/add6fe7d-e125-403f-81a3-b1da94c17935n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/add6fe7d-e125-403f-81a3-b1da94c17935n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </body> 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