[CP2K-user] [CP2K:19266] CP2K version 2023.2 compile error

Akash Mishra akash.mishra190 at gmail.com
Thu Sep 21 05:56:54 UTC 2023
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You can use spack to install cp2k along with its dependencies.

On Thu, 21 Sep 2023 at 11:25 AM, Jin-Soo Kim <najujskim at gmail.com> wrote:

> Dear users and developers,
> I am trying to install CP2K version 2023.2 but continuosly failed.
> According to the installation instruction (
> https://github.com/cp2k/cp2k/blob/master/INSTALL.md),
> I acquired the code, and ran toolchain script. (I couldn't install Docker
> container on my Linux CentOS 8 system)
>
> I typed below commands:
> cd cp2k-2023.2/tools/toolchain
> ./install_cp2k_toolchain.sh
>
> Then I got below message:
> ----------------------------------------------------------
> Done!
> Now copy:
>   cp /home/jinsookim/cp2k-2023.2/tools/toolchain/install/arch/* to the
> cp2k/arch/ directory
> To use the installed tools and libraries and cp2k version
> compiled with it you will first need to execute at the prompt:
>   source /home/jinsookim/cp2k-2023.2/tools/toolchain/install/setup
> To build CP2K you should change directory:
>   cd cp2k/
>   make -j 64 ARCH=local VERSION="ssmp sdbg psmp pdbg"
>
> arch files for GPU enabled CUDA versions are named "local_cuda.*"
> arch files for GPU enabled HIP versions are named "local_hip.*"
> arch files for OpenCL (GPU) versions are named "local_opencl.*"
> arch files for coverage versions are named "local_coverage.*"
>
> Note that these pre-built arch files are for the GNU compiler, users have
> to adapt them for other compilers.
> It is possible to use the provided CP2K arch files as guidance.
>
> -------------------------------------------------------------------------------------------------------------------
>
> Then I followed the instructions.
> However, when I type the command
>
> make -j 64 ARCH=local VERSION="ssmp sdbg psmp pdbg"
>
> it seems everything goes well at first, but soon I got error message below:
>
> ----------------------------------------------------------------------------------------------------------------------------------
> /home/jinsookim/cp2k/src/csvr_system_types.F(42): error #6959: The array
> constructor must be a constant.   [RNG_STREAM_TYPE]
>       TYPE(rng_stream_type)                   :: gaussian_rng_stream =
> rng_stream_type()
> -----------------------------------------------------------------------^
> /home/jinsookim/cp2k/tools/build_utils/fypp -n
> /home/jinsookim/cp2k/src/pao_ml_gaussprocess.F pao_ml_gaussprocess.F90
> compilation aborted for csvr_system_types.F90 (code 1)
> make[3]: *** [/home/jinsookim/cp2k/Makefile:515: csvr_system_types.o]
> Error 1
> make[3]: *** Waiting for unfinished jobs....
> /opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC
> -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops     -m64
> -I/opt/intel/oneapi/mkl/2023.2.0/include
> -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include'
> -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include
> -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include
> -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include
> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla'
> -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include
> -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__SCALAPACK
> -D__FFTW3  -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA  -D__GSL -D__HDF5
> -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT    -D__SPLA -D__SIRIUS
> -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST
> 2023\"" -D__COMPILE_HOST="\"master\""
> -D__COMPILE_REVISION="\"git:6a2264c\""
> -D__DATA_DIR="\"/home/jinsookim/cp2k/data\""
> -D__SHORT_FILE__="\"pao_ml_neuralnet.F\"" -I'/home/jinsookim/cp2k/src/'
> -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_ml_neuralnet.F90
> /opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC
> -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops     -m64
> -I/opt/intel/oneapi/mkl/2023.2.0/include
> -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include'
> -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include
> -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include
> -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include
> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla'
> -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include
> -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__SCALAPACK
> -D__FFTW3  -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA  -D__GSL -D__HDF5
> -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT    -D__SPLA -D__SIRIUS
> -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST
> 2023\"" -D__COMPILE_HOST="\"master\""
> -D__COMPILE_REVISION="\"git:6a2264c\""
> -D__DATA_DIR="\"/home/jinsookim/cp2k/data\""
> -D__SHORT_FILE__="\"pao_ml_gaussprocess.F\"" -I'/home/jinsookim/cp2k/src/'
> -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_ml_gaussprocess.F90
> /opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC
> -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops     -m64
> -I/opt/intel/oneapi/mkl/2023.2.0/include
> -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include'
> -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include
> -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include
> -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include
> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include'
> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla'
> -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include
> -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__SCALAPACK
> -D__FFTW3  -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA  -D__GSL -D__HDF5
> -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT    -D__SPLA -D__SIRIUS
> -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST
> 2023\"" -D__COMPILE_HOST="\"master\""
> -D__COMPILE_REVISION="\"git:6a2264c\""
> -D__DATA_DIR="\"/home/jinsookim/cp2k/data\""
> -D__SHORT_FILE__="\"pao_input.F\"" -I'/home/jinsookim/cp2k/src/'
> -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_input.F90
> make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2
> make[1]: *** [/home/jinsookim/cp2k/Makefile:128: sdbg] Error 2
> make[1]: *** Waiting for unfinished jobs....
> make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2
> make[1]: *** [/home/jinsookim/cp2k/Makefile:128: pdbg] Error 2
> make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2
> make[1]: *** [/home/jinsookim/cp2k/Makefile:128: ssmp] Error 2
> make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2
> make[1]: *** [/home/jinsookim/cp2k/Makefile:128: psmp] Error 2
> make: *** [Makefile:123: all] Error 2
>
> ---------------------------------------------------------------------------------------------------------------------------------------
>
> I don't know what to do next. Please help me~~~
>
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