[CP2K-user] [CP2K:18992] Compile CP2K with CUDA support
Jiuke Chen
sorchalt at gmail.com
Tue Jun 27 15:36:43 UTC 2023
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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