[CP2K-user] [CP2K:20609] Re: CP2k Installation Error

Johann Pototschnig pototschnig.johann at gmail.com
Fri Aug 23 08:14:13 UTC 2024
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Hi Bharart,

This is an error related to the *dbcsr *module.

Some additional information about your installation would be useful:

- Which version of CP2K are you trying to install?
-What is the version of OpenMPI?

You can also try to installing DBCSR(https://github.com/cp2k/dbcsr) 
separately and provide the path via --with-dbcsr=/path/ 


On Thursday, August 22, 2024 at 9:53:26 PM UTC+2 bharat poudel wrote:

>
> Here is more info:
>
> /usr/bin/env python3 
> /qscratch/bpoudel/apps/cp2k/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n 
> --line-marker-format=gfortran5 
> /qscratch/bpoudel/apps/cp2k/exts/dbcsr/src/base/dbcsr_machine.F 
> dbcsr_machine.F90
>
> /usr/bin/env python3 
> /qscratch/bpoudel/apps/cp2k/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n 
> --line-marker-format=gfortran5 
> /qscratch/bpoudel/apps/cp2k/exts/dbcsr/src/base/dbcsr_machine.F 
> dbcsr_machine.F90
>
> /qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openmpi-5.0.5/bin/mpifort 
> -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O1   
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openmpi-5.0.5/include'  
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openblas-0.3.28/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/fftw-3.3.10/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libxc-6.2.2/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libgrpp-main-20231225/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libxsmm-1.17/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/COSMA-2.6.6/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/scotch-6.0.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/superlu_dist-6.1.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/pexsi-1.2.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/gsl-2.7/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libdeepmd_c-2.2.7/include' 
> -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/hdf5-1.14.2/include 
> -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include 
> -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/spglib-2.3.1/include 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/SpFFT-1.1.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/SpLA-1.6.1/include/spla' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.1.0' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.1.0' 
> -fbacktrace -ffree-form -fimplicit-none -std=f2008 -fsanitize=leak 
> -fcheck=all,no-array-temps -ffpe-trap=invalid,zero,overflow -finit-derived 
> -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs 
> -finline-matmul-limit=0 -Werror=aliasing -Werror=ampersand 
> -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std 
> -Werror=line-truncation -Werror=tabs -Werror=target-lifetime 
> -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label 
> -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized 
> -Wuninitialized -Wuse-without-only  -D__LIBXSMM  -D__parallel -D__MPI_F08 
> -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA 
> -D__LIBPEXSI -D__GSL -D__PLUMED2 -D__DEEPMD -D__HDF5 -D__LIBVDWXC 
> -D__SPGLIB -D__LIBVORI -D__LIBTORCH -D__SPFFT    -D__SPLA -D__DFTD4 
> -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG  -fallow-argument-mismatch 
> -D__SHORT_FILE__="\"dbcsr_machine.F\"" 
> -I'/qscratch/bpoudel/apps/cp2k/exts/dbcsr/src/base/' 
> -I'/qscratch/bpoudel/apps/cp2k/exts/dbcsr/src' dbcsr_machine.F90 
>
> /qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openmpi-5.0.5/bin/mpifort 
> -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 
> -funroll-loops   
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openmpi-5.0.5/include'  
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openblas-0.3.28/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/fftw-3.3.10/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libxc-6.2.2/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libgrpp-main-20231225/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libxsmm-1.17/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/COSMA-2.6.6/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/scotch-6.0.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/superlu_dist-6.1.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/pexsi-1.2.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/gsl-2.7/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libdeepmd_c-2.2.7/include' 
> -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/hdf5-1.14.2/include 
> -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include 
> -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/spglib-2.3.1/include 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/SpFFT-1.1.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/SpLA-1.6.1/include/spla' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.1.0' 
> -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.1.0' 
> -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable 
> -Werror=unused-variable -Werror=unused-dummy-argument 
> -Werror=unused-parameter -Werror=unused-label -Werror=conversion 
> -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized 
> -Wuse-without-only  -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__FFTW3  
> -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__LIBPEXSI 
> -D__GSL -D__PLUMED2 -D__DEEPMD -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI 
> -D__LIBTORCH -D__SPFFT    -D__SPLA -D__DFTD4   -fallow-argument-mismatch 
> -D__SHORT_FILE__="\"dbcsr_machine.F\"" 
> -I'/qscratch/bpoudel/apps/cp2k/exts/dbcsr/src/base/' 
> -I'/qscratch/bpoudel/apps/cp2k/exts/dbcsr/src' dbcsr_machine.F90 
>
>
> my gcc version is 14.1.0
> On Thursday, August 22, 2024 at 1:44:42 PM UTC-6 bharat poudel wrote:
>
>> Hi There
>>
>> I encountered this error while installing CP2K.
>>
>> *f951:* *Fatal Error:* Reading module ‘*dbcsr_kinds.mod*’ at line 1 
>> column 2: Unexpected EOF
>>
>> compilation terminated.
>>
>> make[4]: *** [/qscratch/bpoudel/apps/cp2k/exts/build_dbcsr//Makefile:266: 
>> dbcsr_machine.o] Error 1
>>
>> make[3]: *** [/qscratch/bpoudel/apps/cp2k/exts/build_dbcsr/Makefile:187: 
>> libdbcsr] Error 2
>>
>> make[2]: *** [/qscratch/bpoudel/apps/cp2k/exts/Makefile.inc:38: dbcsr] 
>> Error 2
>>
>> make[2]: *** Waiting for unfinished jobs....
>>
>> *f951:* *Fatal Error:* Reading module ‘*dbcsr_kinds.mod*’ at line 1 
>> column 2: Unexpected EOF
>>
>> compilation terminated.
>>
>>
>> It looks like this one is related to fortran. I am installing it on the 
>> cluster with openmpi and plumed.
>>
>>
>> Really looking forward for the help.
>>
>>
>> Bharat
>>
>

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