[CP2K-user] [CP2K:19166] Re: Compile CP2K with CUDA support

[filipe.t...@gmail.com]

Hi

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.

I managed to compile 2023.1 with SIRIUS fine (without GPU support).

Hope this helps.

On Tuesday, June 27, 2023 at 4:36:43 PM UTC+1 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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