Dear Matthias,<div>this indeed seems to have solved the problem, thank you!</div><div><br></div><div>Attila<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 2, 2021 at 2:08:29 PM UTC+1 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Attila<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></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.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Best<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
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<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"> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>
<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 <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:16148] Regtest Segfaults with PSMP Intel ONEAPI 2021.3.0<u></u><u></u></span></p>
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<p class="MsoNormal">Dear all,<u></u><u></u></p>
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<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. <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<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.)<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Is this a known problem? Can you suggest me how to fix the build? <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Thank you in advance,<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Attila<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">                        --------------------------------------------------------</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">                        Smear method:                                FERMI_DIRAC</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">                        Electronic temperature [K]:                        293.0</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">                        Electronic temperature [a.u.]:                  9.28E-04</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">                        Accuracy threshold:                             1.00E-10</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">                        --------------------------------------------------------</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">                        No outer SCF</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">Image              PC                Routine            Line        Source             </span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          000000001D10E51A  Unknown               Unknown  Unknown</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">libpthread-2.28.s  00007F4D1C7C2730  Unknown               Unknown  Unknown</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          000000000594444C  cp_array_sort_mp_          44  cp_array_sort.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          00000000056AEFC3  pw_grids_mp_pw_gr        1804  pw_grids.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          000000000569A63B  pw_grids_mp_pw_gr         614  pw_grids.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          0000000005699C36  pw_grids_mp_pw_gr         422  pw_grids.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          000000000178F578  pw_env_methods_mp         403  pw_env_methods.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          0000000001900B39  qs_environment_me         250  qs_environment_methods.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          00000000018FEBCC  qs_environment_me         159  qs_environment_methods.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          00000000018FA8A8  qs_environment_mp        1596  qs_environment.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          00000000018DF729  qs_environment_mp         370  qs_environment.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          0000000001237861  f77_interface_mp_         789  f77_interface.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          00000000008D46C3  cp2k_runs_mp_cp2k         298  cp2k_runs.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          00000000008DD962  cp2k_runs_mp_run_         990  cp2k_runs.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          00000000008D37AD  MAIN__                    357  cp2k.F</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          00000000008CF422  Unknown               Unknown  Unknown</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt"><a href="http://libc-2.28.so" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://libc-2.28.so&source=gmail&ust=1635962036087000&usg=AFQjCNHGmakNeTv291b22qGeGZaqmfhVkw">libc-2.28.so</a>       00007F4D1A72F09B  __libc_start_main     Unknown  Unknown</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:7.5pt">cp2k.psmp          00000000008CF32A  Unknown               Unknown  Unknown</span><u></u><u></u></p>
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<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><u></u><u></u></p>
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