[CP2K-user] [CP2K:18992] Compile CP2K with CUDA support

[Jiuke Chen]

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


-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d9458f88-8863-4052-8329-b3ea33112ca4n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230627/fb3bb562/attachment-0001.htm>