GROMACS version: 2023.1
GROMACS modification: No
I want to install gromacs with cp2k. I used cmake … -DGMX_MPI=on -DCMAKE_INSTALL_PREFIX=/home/ximik/grcp2k -DGMX_CP2K=ON -DCP2K_DIR=/home/ximik/cp2k/lib/local/psmp -DCP2K_LINKER_FLAGS=/home/ximik/cp2k/lib/local/psmp/libcp2k.a -DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF -DGMX_DOUBLE=ON -DGMX_BUILD_OWN_FFTW=ON
After that make -j 4
And a have errors
home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:440: undefined reference to __libxsmm_MOD_libxsmm_sgemm0' /usr/bin/ld: /home/ximik/cp2k/lib/local/psmp/exts/dbcsr/libdbcsr.a(dbcsr_mm_hostdrv.o): in function xsmm_process_mm_batch_s’:
/home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:440: undefined reference to __libxsmm_MOD_libxsmm_sgemm0' /usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:440: undefined reference to __libxsmm_MOD_libxsmm_sgemm0’
/usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:440: undefined reference to __libxsmm_MOD_libxsmm_sgemm0' /usr/bin/ld: /home/ximik/cp2k/lib/local/psmp/exts/dbcsr/libdbcsr.a(dbcsr_mm_hostdrv.o): in function xsmm_process_mm_batch_d’:
/home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_i0' /usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_i0’
/usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_i0' /usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_d0’
/usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_d0' /usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_d0’
/usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_d0' /usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_d0’
/usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to libxsmm_gemm_batch_' /usr/bin/ld: /home/ximik/cp2k/lib/local/psmp/exts/dbcsr/libdbcsr.a(dbcsr_mm_hostdrv.o): in function xsmm_process_mm_batch_s’:
/home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_i0' /usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_i0’
/usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_i0' /usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_s0’
/usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_s0' /usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_s0’
/usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to __libxsmm_MOD_libxsmm_ptr_s0' /usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to _libxsmm_MOD_libxsmm_ptr_s0’
/usr/bin/ld: /home/ximik/cp2k/obj/local/psmp/exts/dbcsr/dbcsr_mm_hostdrv.F90:432: undefined reference to `libxsmm_gemm_batch’
/usr/bin/ld: warning: creating DT_TEXTREL in a PIE
collect2: error: ld returned 1 exit status
make[2]: *** [src/programs/CMakeFiles/gmx.dir/build.make:106: bin/gmx_mpi_d] Error 1
make[1]: *** [CMakeFiles/Makefile2:5814: src/programs/CMakeFiles/gmx.dir/all] Error 2
make: *** [Makefile:166: all] Error 2
Please, help me.