# GROMACS 2022+CP2K 8.2 installation problem

**URL:** <https://gromacs.bioexcel.eu/t/gromacs-2022-cp2k-8-2-installation-problem/3845>\
**Category:** User discussions\
**Tags:** installation-error, qm-mm\
**Created:** [March 16, 2022, 12:22pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2022-cp2k-8-2-installation-problem/3845 "2022-03-16T12:22:43Z")\
**Posts on this page:** 3\
**Page:** 1

<div class="post-metadata">

**Author:** ![yiwen](https://avatars.discourse-cdn.com/v4/letter/y/a9a28c/32.png) [@yiwen](https://gromacs.bioexcel.eu/u/yiwen)\
**Post date:** [March 16, 2022, 12:22pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2022-cp2k-8-2-installation-problem/3845/1 "2022-03-16T12:22:43Z")

</div>

GROMACS version:  
GROMACS modification: Yes/No  
Here post your question

Hi,

when i install gromacs2022+cp2k8.2 ,there are two errors.

Configure GROMACS with **cmake:**

cmake … -DBUILD\_SHARED\_LIBS=OFF -DGMXAPI=OFF -DGMX\_INSTALL\_NBLIB\_API=OFF -DGMX\_DOUBLE=ON -DGMX\_CP2K=ON -DCP2K\_DIR=home/wangyiwen/software/cp2k/cp2k-8.2/lib/local/psmp -DGMX\_FFT\_LIBRARY=fftw3 -DFFTWF\_LIBRARY=/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/fftw-3.3.8 -DFFTWF\_INCLUDE\_DIR=/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/fftw-3.3.8/include -DGMX\_BLAS\_USER=/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/openblas-0.3.10 -DGMX\_LAPACK\_USER=/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/scalapack-2.1.0 -DCMAKE\_INSTALL\_PREFIX=/home/wangyiwen/software/gromacs-cp2k/gromacs-cp2k -DGMX\_MPI=on -DCP2K\_LINKER\_FLAGS="-Wl,–enable-new-dtags -pthread -L’/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/fftw-3.3.8/lib’ -L’/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib’ -L’/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/libxc-5.1.4/lib’ -L’/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/libxsmm-1.16.1/lib’ -L’/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/scalapack-2.1.0/lib’ -L’/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/elpa-2020.11.001/lib’ -lelpa\_openmp -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3\_mpi -lfftw3 -lfftw3\_omp -lmpi -lopenblas -lstdc++ "

two errors:  
/home/wangyiwen/software/gromacs-cp2k/gromacs-2022/src/gromacs/applied\_forces/qmmm/qmmmforceprovider.cpp:56:10: fatal error: libcp2k.h: No such file or directory

#include \<libcp2k.h\>

^ ~~~~~~~~~~

compilation terminated.

src/gromacs/CMakeFiles/libgromacs.dir/build.make:8486: recipe for target ‘src/gromacs/CMakeFiles/libgromacs.dir/applied\_forces/qmmm/qmmmforceprovider.cpp.o’ failed

make[2]: \*\*\* [src/gromacs/CMakeFiles/libgromacs.dir/applied\_forces/qmmm/qmmmforceprovider.cpp.o] Error 1

make[2]: \*\*\* Waiting for unfinished jobs…

CMakeFiles/Makefile2:4500: recipe for target ‘src/gromacs/CMakeFiles/libgromacs.dir/all’ failed

make[1]: \*\*\* [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2

Makefile:181: recipe for target ‘all’ failed

make: \*\*\* [all] Error 2

I don`t know what went wrong. Could you help us to figure out the problem.

Thank you very much!

Best Regards,

Yiwen

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<div class="post-metadata">

**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://gromacs.bioexcel.eu/u/dmorozov)\
**Post date:** [March 21, 2022, 6:15pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2022-cp2k-8-2-installation-problem/3845/2 "2022-03-21T18:15:53Z")

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Hi Yiwen,

You forgot slash in:

> [@yiwen](#):
>
> -DCP2K\_DIR=home/wangyiwen/software/cp2k/cp2k-8.2/lib/local/psmp

Should be:  
`-DCP2K_DIR=/home/wangyiwen/software/cp2k/cp2k-8.2/lib/local/psmp`

Also instead of:

> [@yiwen](#):
>
> -DGMX\_BLAS\_USER=/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/openblas-0.3.10 -DGMX\_LAPACK\_USER=/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/scalapack-2.1.0

Use  
-DGMX\_EXTERNAL\_BLAS=ON -DGMX\_EXTERNAL\_LAPACK=ON  
-DCMAKE\_PREFIX\_PATH=/home/wangyiwen/software/cp2k/cp2k-8.2/tools/toolchain/install/openblas-0.3.10

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<div class="post-metadata">

**Author:** ![yiwen](https://avatars.discourse-cdn.com/v4/letter/y/a9a28c/32.png) [@yiwen](https://gromacs.bioexcel.eu/u/yiwen)\
**Post date:** [March 22, 2022, 2:34am UTC](https://gromacs.bioexcel.eu/t/gromacs-2022-cp2k-8-2-installation-problem/3845/3 "2022-03-22T02:34:44Z")

</div>

thanks