Hello Iain, thanks for your answer. I modified a bit the arch file. Now my shell starts to compile. Unfortunately after a while I got an error related to the blacs library. Since I installed them with aptitude I am sure they are correctly compiled so the error is in the arch file (i.e. in the option). I will struggle with it. Any tips from you or other readers would be really appreciated :-) here my new arch file: CC = cc CPP = FC = mpif90 LD = mpif90 AR = ar -r CPPFLAGS = DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__LIBINT -D__parallel -D__SCALAPACK -D__BLACS FCFLAGS = -O2 -fopenmp -ffast-math -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS) LDFLAGS = $(FCFLAGS) LIBS = -llapack -lblas -lfftw3 /usr/local/libint/1.1.4-stable/lib/libint.a /usr/lib/libscalapack-openmpi.a /usr/lib/libblacs-openmpi.a OBJECTS_ARCHITECTURE = machine_gfortran.o this is the error: /home/dt378/Programs/cp2k-2.3/makefiles/../lib/Linux-x86-64-gfortran/psmp/libcp2k_lib.a(hfx_libint_wrapper.o): In function `__hfx_libint_wrapper_MOD_initialize_libderiv': hfx_libint_wrapper.F:(.text+0x3c9): undefined reference to `init_libderiv_base' hfx_libint_wrapper.F:(.text+0x3dc): undefined reference to `init_libderiv1' /home/dt378/Programs/cp2k-2.3/makefiles/../lib/Linux-x86-64-gfortran/psmp/libcp2k_lib.a(hfx_libint_wrapper.o): In function `__hfx_libint_wrapper_MOD_terminate_libderiv': hfx_libint_wrapper.F:(.text+0x361): undefined reference to `free_libderiv' /home/dt378/Programs/cp2k-2.3/makefiles/../lib/Linux-x86-64-gfortran/psmp/libcp2k_lib.a(cp_blacs_calls.o): In function `__cp_blacs_calls_MOD_cp_blacs_pinfo': cp_blacs_calls.F:(.text+0x143): undefined reference to `blacs_pinfo_' /usr/lib/libscalapack-openmpi.a(pdgemr.o): In function `Cpdgemr2do': (.text+0x302a): undefined reference to `Cblacs_pinfo' /usr/lib/libscalapack-openmpi.a(pdgemr.o): In function `pdgemr2do_': (.text+0x316e): undefined reference to `Cblacs_pinfo' /usr/lib/libscalapack-openmpi.a(pdtrmr.o): In function `Cpdtrmr2do': (.text+0x2bbc): undefined reference to `Cblacs_pinfo' /usr/lib/libscalapack-openmpi.a(pdtrmr.o): In function `pdtrmr2do_': (.text+0x2d2a): undefined reference to `Cblacs_pinfo' /usr/lib/libscalapack-openmpi.a(pdlaed2.o): In function `pdlaed2_': (.text+0xd3): undefined reference to `blacs_pinfo_' /usr/lib/libblacs-openmpi.a(blacs_get_.o): In function `blacs_get_': (.text+0x1bc): undefined reference to `Cblacs_pinfo' /usr/lib/libblacs-openmpi.a(blacs_get_.o): In function `blacs_get_': (.text+0x1d7): undefined reference to `Cblacs_pinfo' /usr/lib/libblacs-openmpi.a(blacs_gridmap_.o): In function `blacs_gridmap_': (.text+0x4c5): undefined reference to `Cblacs_pinfo' /usr/lib/libblacs-openmpi.a(blacs_get_.C): In function `Cblacs_get': (.text+0x1de): undefined reference to `Cblacs_pinfo' /usr/lib/libblacs-openmpi.a(blacs_get_.C): In function `Cblacs_get': (.text+0x20c): undefined reference to `Cblacs_pinfo' /usr/lib/libblacs-openmpi.a(Cblacs_gridmap_.C):(.text+0x503): more undefined references to `Cblacs_pinfo' follow collect2: ld returned 1 exit status make[1]: *** [/home/dt378/Programs/cp2k-2.3/makefiles/../exe/Linux-x86-64-gfortran/cp2k.psmp] Error 1 make[1]: Leaving directory `/home/dt378/Programs/cp2k-2.3/obj/Linux-x86-64-gfortran/psmp' make: *** [build] Error 2