<div>Hi Bartosz,</div><div>No, Intel 2021 will be probably not work, it is older than Intel 2022. I meant something like Intel OneAPI 2023 or 2024.</div><div>Best,</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">bartosz mazur schrieb am Dienstag, 8. Oktober 2024 um 14:43:19 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Frederick, <div><br></div><div>Thank you for your quick response! Just to be sure, if I compile the latest version of cp2k using Intel 2021 (<a href="https://www.cp2k.org/dev:compiler_support" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://www.cp2k.org/dev:compiler_support&source=gmail&ust=1728481410960000&usg=AOvVaw3RROHrjfja7op7wLLm_4Ne">https://www.cp2k.org/dev:compiler_support</a>), I should no longer have the problems described? I ask because I don't see a module with Intel OneAPI 2024 on our HPC, so I am considering using either an older module or asking the admins to provide a newer one.</div><div> <br></div><div>Best</div><div>Bartosz</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">wtorek, 8 października 2024 o 14:07:15 UTC+2 Frederick Stein napisał(a):<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Bartosz,</div><div>If you want to compile with Intel, then drop the "--with-gcc" flag. Regarding Intel, we do not test Intel 2022.2 anymore. You should try the IntelOneAPI containing more recent compilers instead. We are currently testing version 2024.2.</div><div>The warnings can be ignored for now, but we are aware of that issue and will make adjustments later after dropping some older compilers.<br></div><div>Regarding the runtime errors. The error "LHS and RHS of an assignment statement have incompatible types" could be a compiler bug (see <a href="https://community.intel.com/t5/Intel-Fortran-Compiler/Segmentation-fault-due-to-assignment-of-derived-type-variable/td-p/1489823" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://community.intel.com/t5/Intel-Fortran-Compiler/Segmentation-fault-due-to-assignment-of-derived-type-variable/td-p/1489823&source=gmail&ust=1728481410960000&usg=AOvVaw1Q2JzIIyWpF9TL1QUl5SC1">https://community.intel.com/t5/Intel-Fortran-Compiler/Segmentation-fault-due-to-assignment-of-derived-type-variable/td-p/1489823</a>). The allocation error may also be a compiler bug as the respective array is always allocated and the routine is left directly after deallocating the array earlier in the routine.</div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">bartosz mazur schrieb am Dienstag, 8. Oktober 2024 um 13:17:08 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi all, <div><br></div><div>I recently managed to compile cp2k on our cluster, but regtests showed several errors. Most of the failures are due to the error <font face="Courier New">`forrtl: severe (189): LHS and RHS of an assignment statement have incompatible types`</font> or <font face="Courier New">`forrtl: severe (153): allocatable array or pointer is not allocated`</font>. After looking at the output from <font face="Courier New">`make`</font> I noticed that there are quite a few similar warnings there:</div><div><br></div><div><font face="Courier New">```</font></div><div><font face="Courier New">/lustre/pd01/hpc-kuchta-1716987452/software/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F(1930): warning #8100: The actual argument is an array section or assumed-shape array, corresponding dummy argument that has either the VOLATILE or ASYNCHRONOUS attribute shall be an assumed-shape array. [MSGIN]<br> CALL mpi_isend(msgin, msglen, MPI_LOGICAL, dest, my_tag, &<br>------------------------^<br></font></div><div><font face="Courier New">```</font></div><div><br></div><div>For compilation I used GCC 12.2.0 and intel 2022.2.1. My toolchain command was <font face="Courier New">`./install_cp2k_toolchain.sh --mpi-mode=intelmpi --with-intel --with-gcc=system --with-plumed --with-quip --with-pexsi --with-ptscotch --with-superlu --with-fftw=no --with-hdf5`</font>. In the attachment I provide all outputs from toolchain, make, and regtests. </div><div><br></div><div>I'm not sure what went wrong and how should I proceed so any help will be much appreciated! </div><div><br></div><div>Best</div><div>Bartosz</div></blockquote></div></blockquote></div></blockquote></div>
<p></p>
-- <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/f73fa281-30c2-445e-b0c1-3278a7b82f41n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f73fa281-30c2-445e-b0c1-3278a7b82f41n%40googlegroups.com</a>.<br />