[CP2K-user] [CP2K:19268] CP2K version 2023.2 compile error

Akash Mishra akash.mishra190 at gmail.com
Thu Sep 21 07:21:44 UTC 2023
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Hi I am sharing install script for gcc at 13.1.0
“spack -d install cp2k at 2023.1+elpa %gcc at 13.1.0 target=zen4 ^amdfftw at 4.1
^amdscalapack at 4.1 ^amdblis at 4.1 ^amdlibflame at 4.1 ^elpa+openmp ^openmpi at 4.1.4
fabrics=auto"

And if you want default dependencies just use below
"spack -d install cp2k at 2023.1+elpa %gcc at 13.1.0 target=zen4  ^elpa+openmp
^openmpi at 4.1.4 fabrics=auto"

Please note the above script is for running on AMD genoa architecture  ,
you can modify accordingly.
you can also check what all components getting installed using below
command
"spack spec cp2k at 2023.1+elpa %gcc at 13.1.0 target=zen4 ^amdfftw at 4.1
^amdscalapack at 4.1 ^amdblis at 4.1 ^amdlibflame at 4.1 ^elpa+openmp ^openmpi at 4.1.4
fabrics=auto"

Regards
Akash Mishra

On Thu, 21 Sep 2023 at 12:43 PM, Jin-Soo Kim <najujskim at gmail.com> wrote:

> Thank you for anwering my question, Mishra.
> But how can I use spack to install cp2k along with its dependencies?
> First, I installed spack by typing
>
> git clone https://github.com/spack/spack.git
> . spack/share/spack/setup-env.sh
> and then I setup compilers by typing
>
> spack compiler find
> spack compilers
>
> Then I got below message:
>
> -----------------------------------------------------------------------------------------------------------
> ==> Available compilers
> -- dpcpp centos8-x86_64 -----------------------------------------
> dpcpp at 2023.2.0
>
> -- gcc centos8-x86_64 -------------------------------------------
> gcc at 8.3.1
>
> -- intel centos8-x86_64 -----------------------------------------
> intel at 19.0.4.243
>
> -- oneapi centos8-x86_64 ----------------------------------------
> oneapi at 2023.2.0
>
> ------------------------------------------------------------------------------------------------------------------
>
> I don't know what to do next. How can I use spack to install cp2k along
> with its dependencies?
>
> edf
>
> T
>
> On Thursday, September 21, 2023 at 2:57:09 PM UTC+9 Akash Mishra wrote:
>
>> You can use spack to install cp2k along with its dependencies.
>>
>> On Thu, 21 Sep 2023 at 11:25 AM, Jin-Soo Kim <naju... 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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