More detailed error messages would also be useful. <br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, September 13, 2024 at 11:15:05 AM UTC+2 Johann Pototschnig 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;"><div>For the GNU installation you use:</div><div>--with-gcc=install </div><div>--with-openmpi=install</div><div>which installs a compiler and MPI distribution. </div><div>If you are on a cluster and want efficient computations you should use one of the already installed MPI distributions. Then it is also a good idea to use the corresponding compiler. <br></div><div><br></div><div>Additionally you can check <a href="https://dashboard.cp2k.org/index.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://dashboard.cp2k.org/index.html&source=gmail&ust=1726305306696000&usg=AOvVaw01X50SsTopgfpMzZZb2awN">https://dashboard.cp2k.org/index.html</a> for which compilers are supported and some known problems are listed in <a href="https://www.cp2k.org/dev:compiler_support" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/dev:compiler_support&source=gmail&ust=1726305306696000&usg=AOvVaw0o0o0VsdcoGda2V-tpZkw4">https://www.cp2k.org/dev:compiler_support</a> <br></div><div>Which INTEL OneAPI version are you using? <br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, September 12, 2024 at 1:19:02 PM UTC+2 giacomo buccella 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"><div>Dear
<span>Sagnik</span>,</div><div>thank you for your reply.</div><div>Yes, I have done that each time, the result is described.<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 12 settembre 2024 alle 12:25:09 UTC+2 Sagnik Mukhopadhyay ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p dir="ltr">Hi,</p>
<p dir="ltr">After ./install.... You have to copy the arch files from /cp2k/tools/toolchain/install/arch to /cp2k/arch. Then you need <br>
source /cp2k/tools/toolchain/install/setup<br>
After that you can compile your make file.</p>
<p dir="ltr">Regards<br>
Sagnik</p>
<br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 12, 2024, 3:34 PM giacomo buccella <<a rel="nofollow">gek.bu...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>Hello everybody,</div><div>I'm trying to compile the code on a cluster computer, but I'm finding several problems during compilation. I tried both gnu compiler and Inter compiler.</div><div>For the Intel version, I wanted to install some packages in local and tell the code to use those versions. In many cases I was forced to do so, since the toolchain failed to install the package itsself.</div><div>Below are the examples of toolchain commands I used during the (succesfull) configurations:</div><div><br></div><div>****INTEL****<br>>>>./install_cp2k_toolchain.sh \<br>--with-cosma=/home/TTD/giacomo/cosma-target \<br>--mpi-mode=intelmpi \<br>--math-mode=mkl \<br>--with-gcc=system \<br>--with-intel=system \<br>--with-cmake=/home/TTD/giacomo/cmake \<br>--with-ninja=no \<br>--with-intelmpi=/opt/intel/oneapi/mpi/2021.10.0 \<br>--with-libxc \<br>--with-libint \<br>--with-libgrpp \<br>--with-fftw \<br>--with-acml=no \<br>--with-mkl=/opt/intel/oneapi/mkl/2023.2.0 \<br>--with-libxsmm \<br>--with-elpa \<br>--with-dftd4 \<br>--with-scalapack=/opt/intel/oneapi/mkl/2023.2.0/lib/intel64 \<br>--with-openblas=no \<br>--with-spla=/home/TTD/giacomo/spla-target \<br>--with-sirius=no \<br>--with-pexsi=no</div><div>...</div><div>>>>make -j 4 ARCH=local VERSION="psmp ssmp popt sopt"</div><div><br></div><div>****GNU****<br>>>>./install_cp2k_toolchain.sh \<br>--with-cosma=no \<br>--mpi-mode=openmpi \<br>--math-mode=openblas \<br>--with-gcc=install \<br>--with-intel=no \<br>--with-cmake=install \<br>--with-ninja=no \<br>--with-openmpi=install \<br>--with-libxc \<br>--with-libint \<br>--with-libgrpp \<br>--with-fftw \<br>--with-acml=no \<br>--with-mkl=no \<br>--with-libxsmm \<br>--with-dftd4 \<br>--with-scalapack \<br>--with-openblas \<br>--with-spla=no \<br>--with-sirius=no \<br>--with-pexsi=no</div><div><br></div><div>>>>make -j 4 ARCH=local VERSION="psmp ssmp popt sopt"
</div><div><br></div><div>INTEL: apparently the compilation went fine, but when I tried to submit a test calculation, it gave segmentation fault. I also tried the trick of setting OMP_STACKSIZE, but there was no effect.</div><div><br></div><div>GNU: the compilation was killed due to several errors, the first of which was the following:</div><div><br></div><div>make[3]: *** [/home/TTD/giacomo/cp2k-gnu/cp2k-2024.2/Makefile:495: /home/TTD/giacomo/cp2k-gnu/cp2k-2024.2/obj/git-ref] Error 1<br>make[2]: *** [/home/TTD/giacomo/cp2k-gnu/cp2k-2024.2/Makefile:146: all] Error 2<br>make[1]: *** [/home/TTD/giacomo/cp2k-gnu/cp2k-2024.2/Makefile:128: sdbg] Error 2<br>make[1]: *** Waiting for unfinished jobs....</div><div><br></div><div>Can anyone help me out with one of the two versions? I really cannot figure out what could be the cause.</div><div><br></div><div>Many thanks in advance</div><div><br></div><div>Giacomo<br></div>
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