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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