[CP2K-user] [CP2K:20611] Re: CP2k Installation Error

bharat poudel bharatpoudel3 at gmail.com
Fri Aug 23 18:21:27 UTC 2024
Previous message (by thread): [CP2K-user] [CP2K:20609] Re: CP2k Installation Error
Next message (by thread): [CP2K-user] [CP2K:20612] Re: CP2k Installation Error
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
HI Johan,

The openmpi versions openmpi-5.0.5
The cp2k version is the latest one 2024.

Even while installing discrete I got this error

/qscratch/bpoudel/apps/dbcsr/examples/dbcsr_tensor_example_1.F(698): remark 
#8291: Recommended relationship between field width 'W' and the number of 
fractional digits 'D' in this edit descriptor is 'W>=D+7'.

         write (io_unit, "(a,t73,es8.2)") "performance: total number of 
flops:", real(nflop_sum*numnodes)

-----------------------------------^

/qscratch/bpoudel/apps/dbcsr/examples/dbcsr_tensor_example_1.F(834): remark 
#8291: Recommended relationship between field width 'W' and the number of 
fractional digits 'D' in this edit descriptor is 'W>=D+7'.

         write (io_unit, "(a,t73,es8.2)") "performance (batched): total 
number of flops:", real(nflop_sum*numnodes)

-----------------------------------^

[ 98%] *Linking Fortran executable dbcsr_tensor_example_1*

[ 98%] Built target dbcsr_tensor_example_1

[ 98%] Building CXX object 
examples/CMakeFiles/dbcsr_example_3_cpp.dir/dbcsr_example_3.cpp.o

[ 98%] *Linking Fortran executable dbcsr_example_3_cpp*

CMakeFiles/dbcsr_example_3_cpp.dir/dbcsr_example_3.cpp.o: In function 
`main':

/qscratch/bpoudel/apps/dbcsr/examples/dbcsr_example_3.cpp:34: multiple 
definition of `main'

/projects/global/toss4/compilers/intel/intel_2021/oneapi/compiler/2021.3.0/linux/bin/intel64/../../compiler/lib/intel64_lin/for_main.o:for_main.c:(.text+0x0): 
first defined here

/projects/global/toss4/compilers/intel/intel_2021/oneapi/compiler/2021.3.0/linux/bin/intel64/../../compiler/lib/intel64_lin/for_main.o: 
In function `main':

for_main.c:(.text+0x2e): undefined reference to `MAIN__'

make[2]: *** [examples/CMakeFiles/dbcsr_example_3_cpp.dir/build.make:109: 
examples/dbcsr_example_3_cpp] Error 1

make[1]: *** [CMakeFiles/Makefile2:1638: 
examples/CMakeFiles/dbcsr_example_3_cpp.dir/all] Error 2

make: *** [Makefile:146: all] Error 2



I do not know how to sort this out. 


Please let me know what more information you want to know about the cp2k 
installation.


Thank You

Bharat




On Friday, August 23, 2024 at 2:14:13 AM UTC-6 Johann Pototschnig wrote:

> 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
>>>
>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/9b8b8c78-062b-4c9d-94c8-66a0ac8d08fbn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240823/945813a3/attachment-0001.htm>
Previous message (by thread): [CP2K-user] [CP2K:20609] Re: CP2k Installation Error
Next message (by thread): [CP2K-user] [CP2K:20612] Re: CP2k Installation Error
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list