<div>Hi</div><div><br /></div><div>I had had similar problems with 2023.2. If you can drop SIRIUS and its dependencies (ELPA, COSMA, etc), it compiles with a few warnnings, I'm still testing the compiled binaries. I had had the same/similar errors when compiling without GPU support and with SIRIUS, so this is probrably a problem with SIRIUS and its associated libs.</div><div><br /></div><div>I managed to compile 2023.1 with SIRIUS fine (without GPU support).<br /></div><div><br /></div><div>Hope this helps.<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, June 27, 2023 at 4:36:43 PM UTC+1 Jiuke Chen 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 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></blockquote></div>

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