<div>Dear All,</div><div><br /></div><div>I am new to this CP2K group, and recently I started to compile CP2K on my local workstation. However, when I wanted to use 'toolchain' to compile CP2K with CUDA support, I had some problems with packages elpa and sirius.</div><div><br /></div><div>Here are the <b>commands</b> I used:</div><div>source install/setup<br /></div><div>sudo ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 <i>(the reason why I used sudo is otherwise 'Permission denied')</i><br /></div><div>cp install/arch/local_cuda.* ../../arch/</div><div>make -j 48 ARCH=local_cuda VERSION=psmp</div><div><br /></div><div>And this is the <b>output error I</b> got: <br /></div><div><br /></div><div>f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/modules’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/elpa’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/modules’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/elpa’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ [-Wmissing-include-dirs]<br />/home/jiuke/cp2k-2023.1/src/input_cp2k_pwdft.F:18:8:<br /><br /> 18 | USE SIRIUS, ONLY: &<br /> | 1<br />Fatal Error: Cannot open module file ‘sirius.mod’ for reading at (1): No such file or directory<br />compilation terminated.<br />make[3]: *** [/home/jiuke/cp2k-2023.1/Makefile:519: input_cp2k_pwdft.o] Error 1<br />make[3]: *** Waiting for unfinished jobs....<br />/usr/bin/ld: cannot find -lelpa_openmp: No such file or directory<br />/usr/bin/ld: cannot find -lTiled-MM: No such file or directory<br />/usr/bin/ld: cannot find -lelpa_openmp: No such file or directory<br />/usr/bin/ld: cannot find -lTiled-MM: No such file or directory<br />/home/jiuke/cp2k-2023.1/src/fm/cp_fm_elpa.F:44:8:<br /><br /> 44 | USE elpa_constants, ONLY: ELPA_2STAGE_REAL_INVALID, &<br /> | 1<br />Fatal Error: Cannot open module file ‘elpa_constants.mod’ for reading at (1): No such file or directory<br />compilation terminated.<br />make[3]: *** [/home/jiuke/cp2k-2023.1/Makefile:519: cp_fm_elpa.o] Error 1<br />/usr/bin/ld: cannot find -lelpa_openmp: No such file or directory<br />/usr/bin/ld: cannot find -lelpa_openmp: No such file or directory<br />/usr/bin/ld: cannot find -lTiled-MM: No such file or directory<br />/usr/bin/ld: cannot find -lTiled-MM: No such file or directory<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/modules’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/elpa’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/modules’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/elpa’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/modules’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/elpa’ [-Wmissing-include-dirs]<br />f951: Warning: Nonexistent include directory ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ [-Wmissing-include-dirs]<br />collect2: error: ld returned 1 exit status<br />make[3]: *** [/home/jiuke/cp2k-2023.1/obj/local_cuda/psmp/all.dep:158: /home/jiuke/cp2k-2023.1/exe/local_cuda/memory_utilities_unittest.psmp] Error 1<br />collect2: error: ld returned 1 exit status<br />make[3]: *** [/home/jiuke/cp2k-2023.1/obj/local_cuda/psmp/all.dep:186: /home/jiuke/cp2k-2023.1/exe/local_cuda/dbm_miniapp.psmp] Error 1<br />/usr/bin/ld: cannot find -lelpa_openmp: No such file or directory<br />/usr/bin/ld: cannot find -lTiled-MM: No such file or directory<br />collect2: error: ld returned 1 exit status<br />make[3]: *** [/home/jiuke/cp2k-2023.1/obj/local_cuda/psmp/all.dep:178: /home/jiuke/cp2k-2023.1/exe/local_cuda/graph.psmp] Error 1<br />collect2: error: ld returned 1 exit status<br />make[3]: *** [/home/jiuke/cp2k-2023.1/obj/local_cuda/psmp/all.dep:162: /home/jiuke/cp2k-2023.1/exe/local_cuda/parallel_rng_types_unittest.psmp] Error 1<br />collect2: error: ld returned 1 exit status<br />make[3]: *** [/home/jiuke/cp2k-2023.1/obj/local_cuda/psmp/all.dep:174: /home/jiuke/cp2k-2023.1/exe/local_cuda/dbt_tas_unittest.psmp] Error 1<br />/usr/bin/ld: cannot find -lelpa_openmp: No such file or directory<br />/usr/bin/ld: cannot find -lTiled-MM: No such file or directory<br />collect2: error: ld returned 1 exit status<br />make[3]: *** [/home/jiuke/cp2k-2023.1/obj/local_cuda/psmp/all.dep:170: /home/jiuke/cp2k-2023.1/exe/local_cuda/dbt_unittest.psmp] Error 1<br />make[2]: *** [/home/jiuke/cp2k-2023.1/Makefile:146: all] Error 2<br />make[1]: *** [/home/jiuke/cp2k-2023.1/Makefile:128: psmp] Error 2<br />make: *** [Makefile:123: all] Error 2</div><div><br /></div><div>Can someone give me some ideas about this? Thanks!</div><div><br /></div><div>Kind regards,</div><div>Jiuke<br /></div><div><br /></div><div><br /></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/d9458f88-8863-4052-8329-b3ea33112ca4n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d9458f88-8863-4052-8329-b3ea33112ca4n%40googlegroups.com</a>.<br />