[CP2K-user] CP2K-7.1 compiling error：vdwxc_init_mpi - not found

[HB H]

Issue solved. 
I am using GNU (gcc, g++ and g-fortran-9.3.0) + openmpi-4.0.5 + inter-mkl 
to compile cp2k. You should note that since python is required by cp2k, it 
should also be compiled by the *SAME* GNU (gcc, g++ and g-fortran-9.3.0) 
that you will use to compile cp2k, or there will be errors everywhere!

Cheers~
Haibei
在2020年9月6日星期日 UTC+8 上午9:13:50<HB H> 写道：

> I have to choose not to install SIRIUS and the compiling can be passed.  
> However, the CP2K test calculations (make -j 36 ARCH=local VERSION="popt 
> psmp" test) show that something was wrong:
>
> Summary of the regression tester run from 2020-09-04_23-09-23 using local 
> popt 
> Number of FAILED  tests 594
> Number of WRONG   tests 104
> Number of CORRECT tests 2570
> Number of NEW     tests 7
> Total number of   tests 3275
>
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
> EXIT CODE:  1  MEANING:  RUNTIME FAIL
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx  
>
> Looks like the openmpi (4.0.2) was not installed correctly? 
>
> I am hoping to have some suggestions, thx !
> Haibei
>
>
> 在2020年8月31日星期一 UTC+8 下午3:00:33<HB H> 写道：
>
>> Dear users and develpers,
>>
>>  I enconutered an error while I was compiling CP2K-7.1 with 
>> "install_cp2k_toolchain.sh" script.  (GNU+intel MKL+openmpi)
>>
>>
>> The compiling command is:
>>
>> ./install_cp2k_toolchain.sh \
>>
>> --math-mode=mkl \
>>
>> --with-openmpi=install \
>>
>> --with-scalapack=no
>>
>>
>> When it comes to the SIRIUS part, the error shows up like this: 
>>
>> ==================== Installing SIRIUS ====================
>>
>> sirius_6.4.1.tar.gz is found
>>
>> Installing from scratch into 
>> /opt/cp2k-7.1/tools/toolchain/install/sirius-6.4.1
>>
>> ERROR: (./scripts/install_sirius.sh, line 130) Non-zero exit code 
>> detected.
>>
>> ...
>>
>>  
>>
>> The *.log files and all relevant files are attached. It seems that 
>> something was wrong with "vdwxc_init_mpi", because it said in complie.log 
>> and CMakeError.log that "Looking for vdwxc_init_mpi - not found".
>>
>>
>> *This is the last part of compile.log:*
>> ...
>> -- Checking for one of the modules 'elpa;elpa_openmp'
>> -- Found Elpa: 
>> /opt/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/lib/libelpa.a  
>> -- Checking for one of the modules 'libvdwxc>=0.3.0'
>> -- Looking for vdwxc_init_mpi
>> -- Looking for vdwxc_init_mpi - not found
>> CMake Error at 
>> /opt/cp2k-7.1/tools/toolchain/install/cmake-3.15.1/share/cmake-3.15/Modules/FindPackageHandleStandardArgs.cmake:137 
>> (message):
>>   Could NOT find LibVDWXC (missing: LIBVDWXC_LIBRARIES) (Required is at 
>> least
>>   version "0.3.0")
>> Call Stack (most recent call first):
>>   /opt/cp2k-7.1/tools/toolchain/install/cmake-3.15.1/share/cmake-3.15/Modules/FindPackageHandleStandardArgs.cmake:378 
>> (_FPHSA_FAILURE_MESSAGE)
>>   cmake/modules/FindLibVDWXC.cmake:35 (find_package_handle_standard_args)
>>   CMakeLists.txt:198 (find_package)
>> ...
>>
>> *This is the last part of CMakeError.log:*
>> ...
>> Linking C executable cmTC_1450c
>> /opt/cp2k-7.1/tools/toolchain/install/cmake-3.15.1/bin/cmake -E 
>> cmake_link_script CMakeFiles/cmTC_1450c.dir/link.txt --verbose=1
>> /opt/cp2k-7.1/tools/toolchain/install/openmpi-4.0.1/bin/mpicc -O2 
>> -ftree-vectorize -g -fno-omit-frame-pointer -march=native -m64  
>>    CMakeFiles/cmTC_1450c.dir/CheckSymbolExists.c.o  -o cmTC_1450c
>> CMakeFiles/cmTC_1450c.dir/CheckSymbolExists.c.o: In function `main':
>> /opt/cp2k-7.1/tools/toolchain/build/SIRIUS-6.4.1/build/CMakeFiles/CMakeTmp/CheckSymbolExists.c:8: 
>> undefined reference to `vdwxc_init_mpi'
>> collect2: error: ld returned 1 exit status
>> gmake[1]: *** [CMakeFiles/cmTC_1450c.dir/build.make:87: cmTC_1450c] Error 
>> 1
>> gmake[1]: Leaving directory 
>> '/opt/cp2k-7.1/tools/toolchain/build/SIRIUS-6.4.1/build/CMakeFiles/CMakeTmp'
>> gmake: *** [Makefile:121: cmTC_1450c/fast] Error 2
>>
>>
>> File 
>> /opt/cp2k-7.1/tools/toolchain/build/SIRIUS-6.4.1/build/CMakeFiles/CMakeTmp/CheckSymbolExists.c:
>> /* */
>> #include 
>> </opt/cp2k-7.1/tools/toolchain/install/libvdwxc-0.4.0/include/vdwxc_mpi.h>
>>
>> int main(int argc, char** argv)
>> {
>>   (void)argv;
>> #ifndef vdwxc_init_mpi
>>   return ((int*)(&vdwxc_init_mpi))[argc];
>> #else
>>   (void)argc;
>>   return 0;
>> #endif
>> }
>>
>>  Plz see more details in the attachments.
>>
>> My system is Centos8: “Linux version 4.18.0-193.14.2.el8_2.x86_64 (gcc 
>> version 8.3.1 20191121 (Red Hat 8.3.1-5) (GCC))”.
>>
>>  Please let me if you guys have any thoughts, or should I provide more 
>> information.
>>
>>  Thanks for your time!
>>
>> Haibei
>>
>
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