# make.inc. Generated from make.inc.in by configure. # compilation rules .SUFFIXES : .SUFFIXES : .o .c .f90 .h .fh # most fortran compilers can directly preprocess c-like directives: use # $(MPIF90) $(F90FLAGS) -c $< # if explicit preprocessing by the C preprocessor is needed, use: # $(CPP) $(CPPFLAGS) $< -o $*.F90 # $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o # remember the tabulator in the first column !!! .f90.o: $(MPIF90) $(F90FLAGS) -c $< .c.o: $(CC) $(CFLAGS) -c $< .h.fh: $(CPP) $(CPPFLAGS) $< -o $*.fh # Top QE directory, useful for locating libraries, linking QE with plugins # The following syntax should always point to TOPDIR: TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST)))) # if it doesn't work, uncomment the following line (edit if needed): # TOPDIR = /home/proj/21/isuch/soft/QE/q-e-qe-6.8 # DFLAGS = precompilation options (possible arguments to -D and -U) # used by the C compiler and preprocessor # To use libxc (v>=4.3.0), add -D__LIBXC to DFLAGS # See include/defs.h.README for a list of options and their meaning # With the exception of IBM xlf, FDFLAGS = $(DFLAGS) # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas # MANUAL_DFLAGS = additional precompilation option(s), if desired # BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS MANUAL_DFLAGS = DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS) # IFLAGS = how to locate directories with *.h or *.f90 file to be included # typically -I$(TOPDIR)/include -I/some/other/directory/ # the latter contains .e.g. files needed by FFT libraries # for libxc add -I/path/to/libxc/include/ IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I/opt/intel/composer_xe_2013.1.117/mkl/include -I/home/proj/21/isuch/soft/libxc_install/include -I/opt/intel/impi/4.1.0.024/intel64/include # MOD_FLAG = flag used by f90 compiler to locate modules MOD_FLAG = -I # BASEMOD_FLAGS points to directories containing basic modules, # while BASEMODS points to the corresponding module libraries # Each Makefile can add directories to MODFLAGS and libraries to QEMODS BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/upflib \ $(MOD_FLAG)$(TOPDIR)/XClib \ $(MOD_FLAG)$(TOPDIR)/Modules \ $(MOD_FLAG)$(TOPDIR)/FFTXlib \ $(MOD_FLAG)$(TOPDIR)/LAXlib \ $(MOD_FLAG)$(TOPDIR)/UtilXlib \ $(MOD_FLAG)$(TOPDIR)/MBD \ $(MOD_FLAG)$(TOPDIR)/FoX/finclude # Compilers: fortran-90, fortran-77, C # If a parallel compilation is desired, MPIF90 should be a fortran-90 # compiler that produces executables for parallel execution using MPI # (such as for instance mpif90, mpf90, mpxlf90,...); # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...) MPIF90 = mpif90 F90 = ifort CC = icc # CUDA Toolkit path CUDA_PATH= # GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 ) GPU_ARCH= # CUDA runtime (Pascal: 8.0, Volta: 9.0) CUDA_RUNTIME= # CUDA F90 Flags CUDA_F90FLAGS= $(MOD_FLAG)$(TOPDIR)/external/devxlib/src # C preprocessor and preprocessing flags - for explicit preprocessing, # if needed (see the compilation rules above) # preprocessing flags must include DFLAGS and IFLAGS CPP = cpp CPPFLAGS = -P -traditional -Uvector $(DFLAGS) $(IFLAGS) # compiler flags: C, F90 # C flags must include DFLAGS and IFLAGS # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax CFLAGS = -std=gnu99 -no-multibyte-chars $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) -cpp $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS) # compiler flags with and without optimization for fortran-77 # the latter is NEEDED to properly compile dlamch.f, used by lapack FFLAGS = -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw FFLAGS_NOOPT = -O0 -g # compiler flag needed by some compilers when the main program is not fortran # Currently used for Yambo FFLAGS_NOMAIN = -nofor_main # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty # for libxc, set LD_LIBS=-L/path/to/libxc/lib/ -lxcf03 -lxc # If libxc release is 5.0.0 replace -lxcf03 with -lxcf90 LD = mpif90 LDFLAGS = -g -I/home/proj/21/isuch/soft/libxc_install/include LD_LIBS = -L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc # External Libraries (if any) : blas, lapack, fft, MPI # If you have nothing better, use the local copy # BLAS_LIBS = $(TOPDIR)/LAPACK/libblas.a #BLAS_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core BLAS_LIBS = -L/usr/local/lib/ # If you have nothing better, use the local copy # LAPACK_LIBS_SWITCH = internal # LAPACK_LIBS = $(TOPDIR)/LAPACK/liblapack.a #LAPACK_LIBS = -lpthread -lm -ldl -liomp5 LAPACK_LIBS = -L/usr/local/lib/ LAPACK_LIBS_SWITCH = external SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS) FFT_LIBS = -L/home/proj/21/isuch/soft/fftw/lib -lfftw3 # HDF5 HDF5_LIBS = FOX_LIB = -L$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\ -lFoX_utils -lFoX_fsys FOX_FLAGS = # MPI libraries (should not be needed) MPI_LIBS = -L/opt/intel/impi/4.1.0.024/intel64/lib -lmpi # IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS MASS_LIBS = # library for many-body dispersion MBD_LIBS= $(TOPDIR)/MBD/libmbd.a # CUDA libraries CUDA_LIBS= -L$(TOPDIR)/external/devxlib/src -ldevXlib CUDA_EXTLIBS = devxlib # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv AR = ar ARFLAGS = ruv # ranlib command. If ranlib is not needed (it isn't in most cases) use # RANLIB = echo RANLIB = ranlib # all internal and external libraries - do not modify FLIB_TARGETS = all LIBOBJS = $(TOPDIR)/clib/clib.a LIBXC_LIBS = QELIBS = $(MBD_LIBS) $(LIBXC_LIBS) \ $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) \ $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIBS) $(LD_LIBS) # wget or curl - useful to download from network WGET = wget -O # Install directory - "make install" copies *.x executables there PREFIX = /usr/local