# 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: $(CPP) $(CPPFLAGS) $< -o $(*)_tmp.f90 ; \ $(MPIF90) $(F90FLAGS) -c $(*)_tmp.f90 -o $(*).o .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 = /codes/qe_6.7_GPU3/q-e-gpu-qe-gpu-6.7 # DFLAGS = precompilation options (possible arguments to -D and -U) # used by the C compiler and preprocessor # To use libxc (v>=3.0.1), 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__CUDA -D__DFTI -D__MPI__GPU_MPI 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/mkl/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)/Modules \ $(MOD_FLAG)$(TOPDIR)/FFTXlib \ $(MOD_FLAG)$(TOPDIR)/LAXlib \ $(MOD_FLAG)$(TOPDIR)/UtilXlib \ $(MOD_FLAG)$(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,...) # If you have a parallel machine but no suitable candidate for MPIF90, # try to specify the directory containing "mpif.h" in IFLAGS # and to specify the location of MPI libraries in MPI_LIBS MPIF90 = mpif90 F90 = nvfortran CC = pgcc # CUDA Toolkit path CUDA_PATH= # GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 ) GPU_ARCH=70 # CUDA runtime (Pascal: 8.0, Volta: 9.0) CUDA_RUNTIME=11.0 # CUDA F90 Flags CUDA_F90FLAGS=-Mcuda=cc70,cuda11.0 $(MOD_FLAG)$(TOPDIR)/external/devxlib/src $(MOD_FLAG)$(TOPDIR)/external/devxlib/include $(MOD_FLAG)$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve $(MOD_FLAG)$(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 = -fast -Mpreprocess $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) $(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 = -O1 FFLAGS_NOOPT = -O0 # compiler flag needed by some compilers when the main program is not fortran # Currently used for Yambo FFLAGS_NOMAIN = # 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/ -lxcf90 -lxc # If libxc is older than v5.0.0 replace -lxcf90 with -lxcf03 LD = mpif90 LDFLAGS = -pgf90libs -Mcuda=cc70,cuda11.0 LD_LIBS = # 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 = -L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core # If you have nothing better, use the local copy # LAPACK_LIBS_SWITCH = internal # LAPACK_LIBS = $(TOPDIR)/LAPACK/liblapack.a LAPACK_LIBS = LAPACK_LIBS_SWITCH = external SCALAPACK_LIBS = # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS) FFT_LIBS = # HDF5 HDF5_LIBS = FOX_LIB = -L$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\ -lFoX_utils -lFoX_fsys FOX_FLAGS = # For parallel execution, the correct path to MPI libraries must # be specified in MPI_LIBS (except for IBM if you use mpxlf) MPI_LIBS = # IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS MASS_LIBS = # library for bayesian error estimate functionals BEEF_LIBS = $(TOPDIR)/LIBBEEF/libbeef.a BEEF_LIBS_SWITCH = internal # CUDA libraries CUDA_LIBS=-Mcudalib=cufft,cublas,cusolver $(TOPDIR)/external/devxlib/src/libdevXlib.a $(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve/lib_eigsolve.a -L$(TOPDIR)/external/devxlib/src -ldevXlib CUDA_EXTLIBS = devxlib devxlib eigensolver # 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 = $(BEEF_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