[CP2K-user] [CP2K:16808] CP2K with GROMACS 2022

Moser Mario mosermauer at gmail.com
Wed Apr 6 01:14:30 UTC 2022

 Hello dear CP2K users,
 im trying to compile gromacs 2022 with CP2K support. 

I already compiled the cp2k library with `sudo ./install_cp2k_toolchain.sh 
--with-openblas --with-openmpi --with-fftw --with-scalapack` and 
` make -j 16 ARCH=local VERSION="ssmp sdbg psmp pdbg" libcp2k` , then i 
entered the cmake command below : 
` cmake .. \ -DGMX_MPI=on \ 
-DCMAKE_INSTALL_PREFIX=/home/moser/software/gromacs/ \ 
-DCMAKE_C_COMPILER=/usr/bin/gcc -DCMAKE_CXX_COMPILER=/usr/bin/g++ \ 
\ -DCP2K_DIR=/home/moser/cp2k-9.1/lib/local/psmp \ 
-DCP2K_LINKER_FLAGS="-lgfortran" ` 

and i got this error message after typing `make` :
 ` /usr/bin/ld : 
: encore plus de références indéfinies suivent vers « 
_gfortran_concat_string » collect2: error: ld returned 1 exit status 
make[2]: [src/programs/CMakeFiles/gmx.dir/build.make:102 : bin/gmx_mpi] 
Erreur 1 make[1]: [CMakeFiles/Makefile2:6200 : 
src/programs/CMakeFiles/gmx.dir/all] Erreur 2 make: *** [Makefile:166 : 
all] Erreur 2`   

Im also not sure what flags to put in :-DCP2K_LINKER_FLAGS in the cmake 

Im looking forward for your help and advices. 

Best regards. 


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