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

[Li Mengxuan]

Hi Jing,

Sorry, I didn’t solve this problem. I finally compiled the cp2k with gcc and openmpi or mpich. With the toolchain script, you can easily install them.

Sorry that I cannot help you more.

Best regards,
Mengxuan

发件人: Jing Hu<mailto:hujingping5 at gmail.com>I
发送时间: 2022年4月22日 6:41
收件人: cp2k<mailto:cp2k at googlegroups.com>
主题: [CP2K:16878] Re: compiling cp2k 7.1

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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