Some updates I got with the issue. I tried to ask toolchain to compile the gcc-compiler and this seems to have solved the problem: <div> ./install_cp2k_toolchain.sh --with-gcc=install --with-spglib=no --with-cosma=no --with-libxsmm=no --with-libvori=no --with-libxc=no --with-plumed=no --with-sirius=no --with-libint=no --with-fftw=no --with-libvdwxc=no --with-gsl=no --with-elpa=no --with-libtorch --with-intel=no --with-intelmpi=no </div>It was an ubuntu 22.04 and the care that I really needed to take was to be sure inteloneapi suite was not loaded. From here I will try to compile with more features to see if everything works. <div class="gmail_quote"><div dir="auto" class="gmail_attr">Em quinta-feira, 22 de fevereiro de 2024 às 21:13:50 UTC-3, Guilherme da Silva escreveu: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi folks, Hope everything is fine at your site. I am trying to perform the compilation on an ubuntu 22.04. I compiled the code many times, there is only one library i didnt manage to make it work and it was libtorch. I tried a few different way: 1. following the instructions using the static download - here we have a problem. the static download doesnt have the cuda.h headers since it is prebuilt for cpu-only use. Because of that compilation fails in: /src/torch_c_api.cpp:10:10: fatal error: 'torch/csrc/api/include/torch/cuda.h' file not found 2. Then i tried to modified the version of the prebuilt with one gpu-compatible. It also fails with the same error. Thus, i was thinking there might me some linking problems or headers addresses. So i tried 3. compile libtorch from scratch. Although i managed to do the compilation, i couldnt find a way to correct point for all the headers. The only way i manage to advance in the compilation was to manually edit each header it complains about not finding another header. Well... given the amount of header i need to edit i gave up? Since i have no experience with libtorch whatsoever, i am probably doing something wrong. Could someone please give me some directions on how to compile cp2k-2024-1 with libtorch? Thank you in advance! </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/fa5e6203-dab3-43ff-ab40-c268d1c4cce0n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/fa5e6203-dab3-43ff-ab40-c268d1c4cce0n%40googlegroups.com</a>.