<div>Hi Tiziano,</div><div><br></div><div>Thank you for your help! This time it worked :) I have one more question. After the compilation I performed the regression testing. In the beginning I got following message:</div><div><br></div><div>CP2K supports: cp2kflags: omp libint fftw3 libxc acc pw_cuda xsmm dbcsr_acc spglib libvori libbqb grid_cuda<br></div><div></div><div>Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel<br>Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1<br>Skipping SIRIUS/regtest-1 : missing required feature : sirius<br>Skipping QS/regtest-elpa-2 : missing required feature : elpa<br>Skipping QMMM/QS/regtest-cdft : missing required feature : parallel<br>Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24<br>Skipping QS/regtest-rma : missing required feature : mpi3<br>Skipping QS/regtest-rma : missing required feature : mpiranks==4<br>Skipping QS/regtest-cdft-3 : missing required feature : parallel<br>Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24<br>Skipping QS/regtest-pexsi : missing required feature : pexsi<br>Skipping QS/regtest-rma-3D : missing required feature : mpi3<br>Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8<br>Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel<br>Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2<br>Skipping TMC/regtest : missing required feature : parallel<br>Skipping TMC/regtest : missing required feature : mpiranks>1<br>Skipping QS/regtest-elpa-qr : missing required feature : elpa<br>Skipping TMC/regtest_ana_post_proc : missing required feature : parallel<br>Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1<br>Skipping QS/regtest-elpa : missing required feature : elpa<br>Skipping Fist/regtest-quip : missing required feature : quip<br>Skipping Fist/regtest-plumed2 : missing required feature : plumed2</div><div><br></div><div>Here it claims that ELPA and SIRIUS are missing. Do you know maybe why?</div><div><br></div><div>Best regards,</div><div>Krzysztof<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, December 9, 2020 at 4:14:07 PM UTC+1 tiz...@chem.uzh.ch 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;">Hi Krzysztof, <br> <br>please use the latest git-master of CP2K if you want to try out a <br>CUDA-enabled ELPA. In that version you should not only be able to build <br>ELPA with support for a CUDA-kernel, but CP2K should actually be able to <br>use it. <br> <br>Best regards, <br>Tiziano <br> <br> <br>On 12/9/20 12:15 PM, Krzysztof Kolman wrote: <br>> Hello, <br>> <br>> I have encounter a problem while trying to compile cp2k at Ubuntu 20.04 <br>> with CUDA support. When I use following toolchain command: <br>> ./install_cp2k_toolchain.sh --with-libxsmm=install <br>> --with-openblas=install --with-fftw=install --with-reflapack=no <br>> --enable-cuda --enable-omp --gpu-ver=V100 --with-cmake=system <br>> --with-openmpi=install <br>> <br>> I get such error: <br>> ==================== Installing ELPA ==================== <br>> elpa-2019.05.001.tar.gz is found <br>> Installing from scratch into <br>> /cp2k-7.1/tools/toolchain/install/elpa-2019.05.001 <br>> ERROR: (./scripts/install_elpa.sh, line 103) Non-zero exit code detected. <br>> <br>> From the make.log located at /build/elpa-2019.05.00/obj_no_thread I can <br>> see that nvcc crashes: <br>> nvcc fatal : Unknown option 'Wl,-rpath' <br>> <br>> Please find attached the make. log file as well as config.log and <br>> configure.log located at /build/elpa-2019.05.00/obj_no_threa. <br>> <br>> I think it is also worth to mention that I manage to compile cp2k with <br>> flag --with-elpa=no. <br>> <br>> Thank you in advance for your help! <br>> <br>> Best regards, <br>> Krzysztof <br>> <br>> -- <br>> You received this message because you are subscribed to the Google <br>> Groups "cp2k" group. <br>> To unsubscribe from this group and stop receiving emails from it, send <br>> an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <br>> <mailto:<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>. <br>> To view this discussion on the web visit <br>> <a href="https://groups.google.com/d/msgid/cp2k/60525719-7909-44a5-b729-4314898ca143n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/60525719-7909-44a5-b729-4314898ca143n%2540googlegroups.com&source=gmail&ust=1607614370103000&usg=AFQjCNFJ8dddQDY7HpSQ3971KThm8wj-8g">https://groups.google.com/d/msgid/cp2k/60525719-7909-44a5-b729-4314898ca143n%40googlegroups.com</a> <br>> <<a href="https://groups.google.com/d/msgid/cp2k/60525719-7909-44a5-b729-4314898ca143n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/60525719-7909-44a5-b729-4314898ca143n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1607614370103000&usg=AFQjCNGPI60fF0C1nYQdLdfgv053b2BUyQ">https://groups.google.com/d/msgid/cp2k/60525719-7909-44a5-b729-4314898ca143n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. <br> <br>-- <br>Tiziano Müller <br>University of Zurich <br>Department of Chemistry <br>Winterthurerstrasse 190 <br>CH-8057 Zürich <br> <br>Tel: +41 44 63 54234 <br><a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://www.chem.uzh.ch&source=gmail&ust=1607614370103000&usg=AFQjCNHq864xqC9N7ujY24bpmQXfocrr5A">www.chem.uzh.ch</a> <br><a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> <br></blockquote></div>