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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Luca<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE" 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">It seems that your cp2k installation stops with the compilation of the first C code file. It is possible that your Intel C compiler refers to a gcc compiler version
which is too old like 4.x. Could you run after the setup of the Intel compiler environment: “</span><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">mpiicc –v</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">”
and “</span><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">icc –v</span><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">If that shows something like “</span><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">icc version xx (gcc version 4.8.5 compatibility)</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">”
then the gcc compiler is probably too old. You may add the “-g</span><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">cc-name <path_to_newer_gcc_version></span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">”
flag to point to a newer gcc version.<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">HTH<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</span><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"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Luca<br>
<b>Gesendet:</b> Mittwoch, 7. April 2021 00:37<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> Re: [CP2K:15090] 8.1 release installation error<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dear Matthias <o:p></o:p></p>
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<p class="MsoNormal">thank you for your answer. What I did is <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">1) set the intel environment with <o:p></o:p></p>
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<p class="MsoNormal"><i>source /intel/compilers_and_libraries_2020.2.254/linux/bin/ifortvars.sh -arch intel64 -platform linux</i><o:p></o:p></p>
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<p class="MsoNormal"><i>source /intel/compilers_and_libraries_2020.2.254/linux/bin/iccvars.sh -arch intel64 -platform linux</i><o:p></o:p></p>
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<p class="MsoNormal"><i>source /intel/compilers_and_libraries_2020.2.254/linux/mkl/bin/mklvars.sh intel64</i><o:p></o:p></p>
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<p class="MsoNormal"><i>source /intel/compilers_and_libraries_2020.2.254/linux/mpi/intel64/bin/mpivars.sh intel64</i><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">2) Python3 is ~/LIBS/PYTHON/anaconda3/bin/python<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">3) make -j8 ARCH=Linux-x86-64-intel-minimal VERSION=psmp <o:p></o:p></p>
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<p class="MsoNormal">the arch file is the one you can find into the arch dir. (I did not modify any line)<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">My OS is <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><i>NAME="CentOS Linux"</i><o:p></o:p></p>
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<p class="MsoNormal"><i>VERSION="7 (Core)"</i><o:p></o:p></p>
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<p class="MsoNormal"><i>ID="centos"</i><o:p></o:p></p>
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<p class="MsoNormal"><i>ID_LIKE="rhel fedora"</i><o:p></o:p></p>
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<p class="MsoNormal"><i>VERSION_ID="7"</i><o:p></o:p></p>
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<p class="MsoNormal"><i>PRETTY_NAME="CentOS Linux 7 (Core)"</i><o:p></o:p></p>
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<p class="MsoNormal"><i>ANSI_COLOR="0;31"</i><o:p></o:p></p>
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<p class="MsoNormal"><i>CPE_NAME="cpe:/o:centos:centos:7"</i><o:p></o:p></p>
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<p class="MsoNormal"><i>HOME_URL="<a href="https://www.centos.org/">https://www.centos.org/</a>"</i><o:p></o:p></p>
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<p class="MsoNormal"><i>BUG_REPORT_URL="<a href="https://bugs.centos.org/">https://bugs.centos.org/</a>"</i><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I also tried with the intel compiler intel2018/compilers_and_libraries_2018.5.274 and the compilation always gets stuck at <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><i>mpiifort -c -O2 -g -qopenmp -traceback -xHost -D__FFTW3 -D__MAX_CONTR=4 -D__MKL -D__MPI_VERSION=3 -D__parallel -D__SCALAPACK -diag-disable=8291 -diag-disable=8293 -fpp -fp-model precise -free -funroll-loops -I/shared/Libs/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/include
-I/shared/Libs/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/include/fftw -D__COMPILE_ARCH="\"Linux-x86-64-intel-minimal\"" -D__COMPILE_DATE="\"mar 6 apr 2021, 18.37.16, CEST\"" -D__COMPILE_HOST="\"ngrowth1\"" -D__COMPILE_REVISION="\"git:0b61f2f\""
-D__DATA_DIR="\"/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/data\"" -D__SHORT_FILE__="\"common/kahan_sum.F\"" -I'/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/src/common/' -I'/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/obj/Linux-x86-64-intel-minimal/psmp/exts/dbcsr'
kahan_sum.F90 </i><o:p></o:p></p>
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<p class="MsoNormal"><i>/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/src/grid/grid_replay.c(107): error: expected an expression</i><o:p></o:p></p>
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<p class="MsoNormal"><i> for (int i = 0; i < 3; i++) {</i><o:p></o:p></p>
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<p class="MsoNormal"><i> ^</i><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><i>/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/src/grid/grid_replay.c(107): error: identifier "i" is undefined</i><o:p></o:p></p>
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<p class="MsoNormal"><i> for (int i = 0; i < 3; i++) {</i><o:p></o:p></p>
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<p class="MsoNormal"><i> ^</i><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Best Regards<o:p></o:p></p>
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<p class="MsoNormal">Luca <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Tuesday, April 6, 2021 at 10:19:21 PM UTC+2 Matthias Krack wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Luca</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">just with that information, it is difficult to guess what is causing the problem. I have not seen such
error yet. Could you provide more information about your system and how you compiled cp2k 8.1?</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Best</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">
<span class="MsoHyperlink">c...@googlegroups.com</span> <<span class="MsoHyperlink">c...@googlegroups.com</span>>
<b>Im Auftrag von </b>Luca<br>
<b>Gesendet:</b> Dienstag, 6. April 2021 19:09<br>
<b>An:</b> cp2k <<span class="MsoHyperlink">c...@googlegroups.com</span>><br>
<b>Betreff:</b> [CP2K:15088] 8.1 release installation error</span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Dear Developers<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">I am trying to install the release 8.1 with intel compilers. Unfortunately, I get the error <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">cp2k-8.1/src/grid/grid_replay.c(107): error: expected an expression<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> for (int i = 0; i < 3; i++) {<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">I tested both the intel compilers 2018 and 2020 with the arch file Linux-x86-64-intel-minimal.psmp <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Which way I can fix the issue?<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Best Regards.<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Luca <o:p></o:p></p>
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