[CP2K-user] compiling cp2k 7.1

Cheng Qian chengq... at gmail.com
Thu Mar 25 00:21:00 UTC 2021
Previous message (by thread): [CP2K-user] compiling cp2k 7.1
Next message (by thread): [CP2K-user] pdb file construction
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
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<lim... 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.
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210324/90480d29/attachment.htm>
Previous message (by thread): [CP2K-user] compiling cp2k 7.1
Next message (by thread): [CP2K-user] pdb file construction
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list