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

HB H haibe... at gmail.com
Sun Sep 6 01:13:49 UTC 2020


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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