[CP2K-user] [CP2K:19268] CP2K version 2023.2 compile error
Jin-Soo Kim
najujskim at gmail.com
Thu Sep 21 07:13:14 UTC 2023
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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