# Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS) FC = mpif90 -fopenmp FCL = mpif90 -fopenmp FREE = -ffree-form -ffree-line-length-none FFLAGS = -w -ffpe-summary=none OFLAG = -O3 OFLAG_IN = $(OFLAG) DEBUG = -O0 OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o OBJECTS_O2 += fft3dlib.o # For what used to be vasp.5.lib CPP_LIB = $(CPP) FC_LIB = $(FC) CC_LIB = gcc CFLAGS_LIB = -O FFLAGS_LIB = -O1 FREE_LIB = $(FREE) OBJECTS_LIB = linpack_double.o getshmem.o # For the parser library CXX_PARS = g++ LLIBS = -lstdc++ ## ## Customize as of this point! Of course you may change the preceding ## part of this file as well if you like, but it should rarely be ## necessary ... ## # When compiling on the target machine itself, change this to the # relevant target when cross-compiling for another architecture # VASP_TARGET_CPU ?= -march=native # FFLAGS += $(VASP_TARGET_CPU) # For gcc-10 and higher (comment out for older versions) FFLAGS += -fallow-argument-mismatch # BLAS and LAPACK (mandatory) # OPENBLAS_ROOT ?= /path/to/your/openblas/installation # BLASPACK = -L$(OPENBLAS_ROOT)/lib -lopenblas BLASPACK = -lblas # scaLAPACK (mandatory) # SCALAPACK_ROOT ?= /path/to/your/scalapack/installation # SCALAPACK = -L$(SCALAPACK_ROOT)/lib -lscalapack SCALAPACK = -lscalapack LLIBS += $(SCALAPACK) $(BLASPACK) # FFTW (mandatory) FFTW_ROOT ?= /path/to/your/fftw/installation LLIBS += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp INCS += -I$(FFTW_ROOT)/include # HDF5-support (optional but strongly recommended) CPP_OPTIONS+= -DVASP_HDF5 HDF5_ROOT ?= /path/to/your/hdf5/installation LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran INCS += -I$(HDF5_ROOT)/include # For the VASP-2-Wannier90 interface (optional) CPP_OPTIONS += -DVASP2WANNIER90 WANNIER90_ROOT ?= /path/to/your/wannier90/installation LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier # For the fftlib library (recommended) CPP_OPTIONS+= -Dsysv FCL += fftlib.o CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include LIBS += fftlib LLIBS += -ldl