[CP2K-user] [CP2K:16878] Re: compiling cp2k 7.1

[Jing Hu]

Hi , Mengxuan

I was wondering if you solved the problem mentioned above. Lately I 
accounted the same problem as you when I compile CP2K-9.1.0  
with  gcc/8.3.0, intel-mpi/2019 and have no idea how to solve this. Hoping 
to get reply from you!

Best Regards,
JHu


On Thursday, March 25, 2021 at 8:21:00 AM UTC+8 chengq... at gmail.com wrote:

> I think you can install openmpi via toolchanin. it is convenience to 
> compile all the required packages.
>
> 在2021年3月12日星期五 UTC+9 上午1:21:39<limeng... at outlook.com> 写道：
>
>> Dear cp2k users and developers,
>>
>> I'm trying to compile cp2k 7.1 using gcc/9.3.0, intel-mpi/2019. I have 
>> installed all the pre-requisites. But one error occured when compiling the 
>> cp2k local version 'popt psmp'.
>>
>> Discovering programs ...
>> make -C /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr \
>>   
>>  INCLUDEMAKE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/arch/local.psmp 
>> \
>>   
>>  LIBDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/lib/local/psmp/exts/dbcsr 
>> \
>>   
>>  OBJDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/obj/local/psmp/exts/dbcsr 
>> \
>>   
>>  FYPPEXE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp
>> make -C /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr \
>>   
>>  INCLUDEMAKE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/arch/local.popt 
>> \
>>   
>>  LIBDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/lib/local/popt/exts/dbcsr 
>> \
>>   
>>  OBJDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/obj/local/popt/exts/dbcsr 
>> \
>>   
>>  FYPPEXE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp
>> Removing stale archives for popt ...
>> Removing stale archives for psmp ...
>> Resolving dependencies for popt ...
>> Resolving dependencies for psmp ...
>> Removing stale archives ...
>> Removing stale archives ...
>> Resolving dependencies ...
>> Resolving dependencies ...
>> /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp -n 
>> --line-marker-format=gfortran5 
>> /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/core/dbcsr_dict.F 
>> dbcsr_dict.F90
>> /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp -n 
>> --line-marker-format=gfortran5 
>> /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/utils/dbcsr_array_sort.F 
>> dbcsr_array_sort.F90
>> mpif90 -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops  
>> -fopenmp  -m64 
>> -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include 
>> -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include/fftw 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/fftw-3.3.8/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/SpFFT-0.9.8/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxc-4.3.4/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxsmm-1.14/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/gsl-2.5/include' 
>> -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/spglib-1.12.2/include 
>> -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/hdf5-1.10.4/include 
>> -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libvdwxc-0.4.0/include 
>> -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/sirius-6.4.1/include 
>> -ffree-form -std=f2008 -fimplicit-none  -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=conversion -Werror=zerotrip 
>> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
>> -D__LIBXSMM  -D__SCALAPACK -D__FFTW3  -D__SPFFT -D__LIBINT -D__LIBXC 
>> -D__ELPA -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS  
>>  -D__SHORT_FILE__="\"dbcsr_array_sort.F\"" 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/utils/' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src' 
>> dbcsr_array_sort.F90
>> mpif90 -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops    
>> -m64 
>> -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include 
>> -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include/fftw 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/fftw-3.3.8/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/SpFFT-0.9.8/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxc-4.3.4/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxsmm-1.14/include' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/gsl-2.5/include' 
>> -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/spglib-1.12.2/include 
>> -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/hdf5-1.10.4/include  
>>  -ffree-form -std=f2008 -fimplicit-none  -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=conversion -Werror=zerotrip 
>> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
>> -D__LIBXSMM  -D__SCALAPACK -D__FFTW3   -D__LIBINT -D__LIBXC -D__ELPA  
>> -D__SPGLIB      -D__SHORT_FILE__="\"dbcsr_dict.F\"" 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/core/' 
>> -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src' 
>> dbcsr_dict.F90
>> f951: Fatal Error: Reading module ‘dbcsr_kinds’ at line 1 column 2: 
>> Unexpected EOF
>> compilation terminated.
>> make[4]: *** [dbcsr_array_sort.o] Error 1
>> make[3]: *** [libdbcsr] Error 2
>> make[2]: *** [dbcsr] Error 2
>> make[2]: *** Waiting for unfinished jobs....
>> f951: Fatal Error: Reading module ‘dbcsr_kinds’ at line 1 column 2: 
>> Unexpected EOF
>> compilation terminated.
>> make[4]: *** [dbcsr_dict.o] Error 1
>> make[3]: *** [libdbcsr] Error 2
>> make[2]: *** [dbcsr] Error 2
>> make[2]: *** Waiting for unfinished jobs....
>> make[1]: *** [popt] Error 2
>> make[1]: *** Waiting for unfinished jobs....
>> make[1]: *** [psmp] Error 2
>> make: *** [all] Error 2
>>
>> Thanks for your help.
>>
>> Best regards,
>> Mengxuan.
>>
>>

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