Hi Frederic, <div><br /></div><div>I've used Intel OneAPI 2024.2. and it helped with the error we discussed. Thanks a lot for that! </div><div><br /></div><div>However, still some tests failed (correct: 4091 / 4227; failed: 136). Now most of the failed tests are killed without additional information with:</div><div><br /></div><div><font face="Courier New">```</font></div><div><font face="Courier New">===================================================================================<br />= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br />= RANK 0 PID 172367 RUNNING AT r23c03b11<br />= KILLED BY SIGNAL: 11 (Segmentation fault)<br />===================================================================================<br /><br />===================================================================================<br />= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br />= RANK 1 PID 172368 RUNNING AT r23c03b11<br />= KILLED BY SIGNAL: 11 (Segmentation fault)<br />===================================================================================</font></div><div><font face="Courier New">```</font></div><div><br /></div><div>and sometimes also this message is printed:</div><div><br /></div><div><font face="Courier New">```</font></div><div><font face="Courier New">LIBXSMM_VERSION: develop-1.17-3834 (25693946)<br />LIBXSMM_TARGET: clx [Intel(R) Xeon(R) Platinum 8268 CPU @ 2.90GHz]<br />Registry and code: 13 MB<br />Command (PID=172367): /lustre/pd01/hpc-kuchta-1716987452/software/cp2k/exe/local/cp2k.psmp 2H2O_t01.inp<br />Uptime: 0.932725 s</font></div><div><font face="Courier New">```</font></div><div><br /></div><div>or </div><div><br /></div><div><font face="Courier New">```</font></div><div><font face="Courier New">LIBXSMM_VERSION: develop-1.17-3834 (25693946)<br />CLX/DP TRY JIT STA COL<br /> 0..13 22 22 0 0 <br /> 14..23 15 15 0 0 <br /> 24..64 0 0 0 0 <br />Registry and code: 13 MB + 320 KB (gemm=37)<br />Command (PID=132831): /lustre/pd01/hpc-kuchta-1716987452/software/cp2k/exe/local/cp2k.psmp admm_dbcsr_thread_dist.inp<br />Uptime: 1.272898 s<br /></font></div><div><font face="Courier New">```</font></div><div><br /></div><div>I was able to find similar issue (<a href="https://github.com/libxsmm/libxsmm/issues/805">here</a>) but I am not sure how I could fix it. I performed the regetests twice and in some cases the tasks finished without error the first time, but failed the second time, and the opposite: for example <font face="Courier New">`QS/regtest-hfx/H2-ADMM-full.inp` </font>was <font face="Courier New">`OK`</font> in the first run but finished with <font face="Courier New">`RUNTIME FAIL` </font>in second run, or <font face="Courier New">`QS/regtest-as-1/h2_gapw_pp_2-4.inp`</font> finished with <font face="Courier New">`OK`</font> in the first run (as the only one in this set) but in the second run finished with <font face="Courier New">`RUNTIME FAIL`</font>. In the attachment I provide outputs from toolchain, make and regtests 1st and 2nd run. </div><div><br /></div><div>The thing I've noticed is that toolchain is using ifort, which is some older version <font face="Courier New">`ifort (IFORT) 2021.13.0 20240602`</font>. Do you think using ifx would be better and maybe could help solving this issue? If yes, how can I force toolchain to use ifx instead of ifort? </div><div><br /></div><div>Another question - none of the regtests ended in <font face="Courier New">`WRONG`</font>. Does this mean that I can assume that cp2k is safe to use and if an error occurs, the job will be killed instead of getting an erroneous result? </div><div><br /></div><div>Best</div><div>Bartosz</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">wtorek, 8 października 2024 o 15:46:14 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>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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=pl&q=https://www.cp2k.org/dev:compiler_support&source=gmail&ust=1728729034484000&usg=AOvVaw0q1IMd-pMa3I_9g045ObwR">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=pl&q=https://community.intel.com/t5/Intel-Fortran-Compiler/Segmentation-fault-due-to-assignment-of-derived-type-variable/td-p/1489823&source=gmail&ust=1728729034485000&usg=AOvVaw3UCGyFHp5G8P2BHzFTFY0y">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></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/00fddcc1-3a8d-41fa-a5bf-d30c5b637b45n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/00fddcc1-3a8d-41fa-a5bf-d30c5b637b45n%40googlegroups.com</a>.<br />