[CP2K-user] [CP2K:19163] Re: Compile CP2K with CUDA support

[Xiaoli Yan]

I have experienced similar problem when compiling elpa with CUDA. I'd say 
if elpa is not absolutely necessary for you, you could just try skipping 
elpa or maybe skipping the cuda support for elpa. 

On Tuesday, June 27, 2023 at 10:36:43 AM UTC-5 Jiuke Chen wrote:

> Dear All,
>
> 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.
>
> Here are the *commands* I used:
> source install/setup
> sudo ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 *(the 
> reason why I used sudo is otherwise 'Permission denied')*
> cp install/arch/local_cuda.* ../../arch/
> make -j 48 ARCH=local_cuda VERSION=psmp
>
> And this is the *output error I* got: 
>
> 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]
> 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]
> f951: Warning: Nonexistent include directory 
> ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ 
> [-Wmissing-include-dirs]
> 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]
> 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]
> f951: Warning: Nonexistent include directory 
> ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ 
> [-Wmissing-include-dirs]
> /home/jiuke/cp2k-2023.1/src/input_cp2k_pwdft.F:18:8:
>
>    18 |    USE SIRIUS, ONLY: &
>       |        1
> Fatal Error: Cannot open module file ‘sirius.mod’ for reading at (1): No 
> such file or directory
> compilation terminated.
> make[3]: *** [/home/jiuke/cp2k-2023.1/Makefile:519: input_cp2k_pwdft.o] 
> Error 1
> make[3]: *** Waiting for unfinished jobs....
> /usr/bin/ld: cannot find -lelpa_openmp: No such file or directory
> /usr/bin/ld: cannot find -lTiled-MM: No such file or directory
> /usr/bin/ld: cannot find -lelpa_openmp: No such file or directory
> /usr/bin/ld: cannot find -lTiled-MM: No such file or directory
> /home/jiuke/cp2k-2023.1/src/fm/cp_fm_elpa.F:44:8:
>
>    44 |    USE elpa_constants, ONLY: ELPA_2STAGE_REAL_INVALID, &
>       |        1
> Fatal Error: Cannot open module file ‘elpa_constants.mod’ for reading at 
> (1): No such file or directory
> compilation terminated.
> make[3]: *** [/home/jiuke/cp2k-2023.1/Makefile:519: cp_fm_elpa.o] Error 1
> /usr/bin/ld: cannot find -lelpa_openmp: No such file or directory
> /usr/bin/ld: cannot find -lelpa_openmp: No such file or directory
> /usr/bin/ld: cannot find -lTiled-MM: No such file or directory
> /usr/bin/ld: cannot find -lTiled-MM: No such file or directory
> 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]
> 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]
> f951: Warning: Nonexistent include directory 
> ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ 
> [-Wmissing-include-dirs]
> 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]
> 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]
> f951: Warning: Nonexistent include directory 
> ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ 
> [-Wmissing-include-dirs]
> 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]
> 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]
> f951: Warning: Nonexistent include directory 
> ‘/home/jiuke/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda’ 
> [-Wmissing-include-dirs]
> collect2: error: ld returned 1 exit status
> 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
> collect2: error: ld returned 1 exit status
> 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
> /usr/bin/ld: cannot find -lelpa_openmp: No such file or directory
> /usr/bin/ld: cannot find -lTiled-MM: No such file or directory
> collect2: error: ld returned 1 exit status
> 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
> collect2: error: ld returned 1 exit status
> 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
> collect2: error: ld returned 1 exit status
> 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
> /usr/bin/ld: cannot find -lelpa_openmp: No such file or directory
> /usr/bin/ld: cannot find -lTiled-MM: No such file or directory
> collect2: error: ld returned 1 exit status
> 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
> make[2]: *** [/home/jiuke/cp2k-2023.1/Makefile:146: all] Error 2
> make[1]: *** [/home/jiuke/cp2k-2023.1/Makefile:128: psmp] Error 2
> make: *** [Makefile:123: all] Error 2
>
> Can someone give me some ideas about this? Thanks!
>
> Kind regards,
> Jiuke
>
>
>

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