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<p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Billy<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">I suggest to try the
</span><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><a href="https://github.com/cp2k/cp2k/blob/support/v8.1/arch/Linux-x86-64-intel-minimal.psmp"><span lang="EN-US">minimal Intel arch file</span></a></span><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">
</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">which should work for the CP2K release 8.1 out-of-the-box with the Intel compiler version 18.0.5.274.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Just run<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Consolas;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Consolas;color:#1F497D">make –j 8 ARCH=Linux-x86-64-minimal VERSION=psmp</span><span style="font-size:11.0pt;font-family:Consolas;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>
<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<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>TIAN Hao<br>
<b>Gesendet:</b> Dienstag, 8. Juni 2021 11:02<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:15531] Error in compiling cp2k 8.1<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear all,<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 used the toolchain to set the environment, and the result (attached as toolchain.log) looks fine. Errors appear when compiling cp2k-8.1 with intel 18.0.5. Here is part of them extracted from the make.log (attached):<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">cmp: CP2K/cp2k-8.1_t0608/cp2k-8.1/obj/git-ref: No such file or directory<o:p></o:p></p>
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<p class="MsoNormal">cp2k-8.1/src/grid/ref/grid_ref_task_list.c(446): error #3656: variable "old_transpose" may be used before its value is set store_hab(old_ibasis, old_jbasis, old_iset, old_jset, old_transpose,
<o:p></o:p></p>
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<p class="MsoNormal">compilation aborted for CP2K/cp2k-8.1_t0608/cp2k-8.1/src/grid/ref/grid_ref_task_list.c (code 2)<o:p></o:p></p>
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<p class="MsoNormal">make[3]: *** [grid_ref_task_list.o] Error 2<o:p></o:p></p>
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<p class="MsoNormal">make[3]: *** Waiting for unfinished jobs....<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">cp2k-8.1/src/grid/ref/../common/grid_prepare_pab.h(349): error #279: controlling expression is constant assert<o:p></o:p></p>
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<p class="MsoNormal">cp2k-8.1_t0608/cp2k-8.1/src/grid/ref/grid_ref_prepare_pab.c(32): error #188: enumerated type mixed with another type const<o:p></o:p></p>
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<p class="MsoNormal">cp2k-8.1/src/grid/cpu/grid_context_cpu.c(24): error #191: type qualifier is meaningless on cast type<o:p></o:p></p>
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<p class="MsoNormal">cp2k-8.1/src/grid/cpu/grid_integrate_dgemm.c(746): error #167: argument of type "double (*)[3]" is incompatible with parameter of type "const double (*)[3]"<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">compilation aborted for /CP2K/cp2k-8.1_t0608/cp2k-8.1/src/grid/cpu/grid_integrate_dgemm.c (code 2)<o:p></o:p></p>
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<p class="MsoNormal">compilation aborted for /CP2K/cp2k-8.1_t0608/cp2k-8.1/src/grid/cpu/grid_collocate_dgemm.c (code 2)<o:p></o:p></p>
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<p class="MsoNormal">make[3]: *** [grid_integrate_dgemm.o] Error 2<o:p></o:p></p>
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<p class="MsoNormal">make[3]: *** [grid_collocate_dgemm.o] Error 2<o:p></o:p></p>
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<p class="MsoNormal">make[2]: *** [all] Error 2<o:p></o:p></p>
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<p class="MsoNormal">make[1]: *** [psmp] Error 2<o:p></o:p></p>
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<p class="MsoNormal">make: *** [all] Error 2<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 arch file is automatically generated with first few lines as following:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">CC = icc<o:p></o:p></p>
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<p class="MsoNormal">CXX = icpc<o:p></o:p></p>
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<p class="MsoNormal">AR = ar -r<o:p></o:p></p>
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<p class="MsoNormal">FC = mpiifort<o:p></o:p></p>
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<p class="MsoNormal">LD = mpiifort<o:p></o:p></p>
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<p class="MsoNormal">#<o:p></o:p></p>
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<p class="MsoNormal">DFLAGS = -D__LIBXSMM -D__parallel -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA -D__LIBPEXSI -D__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SIRIUS <o:p></o:p></p>
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<p class="MsoNormal">#<o:p></o:p></p>
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<p class="MsoNormal">WFLAGS = <o:p></o:p></p>
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<p class="MsoNormal">#<o:p></o:p></p>
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<p class="MsoNormal">FCDEBFLAGS = <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Could you give me advice to fix the problem? Thanks!!<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">Billy Tian<o:p></o:p></p>
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