GROMACS version: 2021.4
GROMACS modification: No
Below is the cmake command I am using:
cmake … -DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF -DGMX_DOUBLE=ON -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY=$cp2k_install/fftw-3.3.10/lib/ -DFFTWF_INCLUDE_DIR=$cp2k_install/fftw-3.3.10/include -DGMX_BLAS_USER=$cp2k_install/openblas-0.3.20/lib/ -DGMX_LAPACK_USER=$cp2k_install/scalapack-2.1.0/lib/ -DGMX_CP2K=ON -DCP2K_DIR=$cp2k_home/lib/local/psmp/ -DGMX_DEFAULT_SUFFIX=OFF -DGMX_BINARY_SUFFIX=_cp2k -DGMX_LIBS_SUFFIX=_cp2k -DCMAKE_INSTALL_PREFIX=/home/chemistry/phd/cyz208667/Softwares/new_cp2k/gmx_install -DCP2K_LINKER_FLAGS=“-Wl,–enable-new-dtags -L/home/soft/centOS/compilers/gcc/openmpi/4.1.4/lib -Wl,-rpath -Wl,/home/soft/centOS/compilers/gcc/openmpi/4.1.4/lib -Wl,–enable-new-dtags -L’/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib’ -Wl,-rpath=‘/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib’ -L’/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib’ -Wl,-rpath=‘/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib’ -L’/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib’ -L’/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib’ -Wl,-rpath=‘/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib’ -L’/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib’ -Wl,-rpath=‘/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib’ -L’/home/chemistry/phd/cyz208667/Softwares/new_cp2k/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib’ LIBS= -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi_cxx -lmpi -lopenblas -lstdc++”
It results in the following output:
– Generating done
CMake Warning:
Manually-specified variables were not used by the project:
CP2K_DIR
CP2K_LINKER_FLAGS
FFTWF_INCLUDE_DIR
FFTWF_LIBRARY
GMX_CP2K
I am not able to install gromacs with cp2k for qmmm.