2023-09-04 19:26:33 +08:00
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# Default precompiler options
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CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
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-DMPI -DMPI_BLOCK=8000 -Duse_collective \
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-DscaLAPACK \
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-DCACHE_SIZE=4000 \
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-Davoidalloc \
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-Dvasp6 \
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-Duse_bse_te \
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-Dtbdyn \
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-Dfock_dblbuf \
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2024-02-25 15:34:35 +08:00
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-D_OPENMP -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj
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2023-09-04 19:26:33 +08:00
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CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
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FC = mpif90 -fopenmp
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FCL = mpif90 -fopenmp
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FREE = -ffree-form -ffree-line-length-none
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FFLAGS = -w -ffpe-summary=none
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OFLAG = -O3
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OFLAG_IN = $(OFLAG)
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DEBUG = -O0
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OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
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OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
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OBJECTS_O2 += fft3dlib.o
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# For what used to be vasp.5.lib
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CPP_LIB = $(CPP)
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FC_LIB = $(FC)
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CC_LIB = gcc
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CFLAGS_LIB = -O
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FFLAGS_LIB = -O1
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FREE_LIB = $(FREE)
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2024-02-25 15:34:35 +08:00
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OBJECTS_LIB = linpack_double.o getshmem.o
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2023-09-04 19:26:33 +08:00
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# For the parser library
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CXX_PARS = g++
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LLIBS = -lstdc++
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##
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## Customize as of this point! Of course you may change the preceding
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## part of this file as well if you like, but it should rarely be
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## necessary ...
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##
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# When compiling on the target machine itself, change this to the
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# relevant target when cross-compiling for another architecture
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# VASP_TARGET_CPU ?= -march=native
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# FFLAGS += $(VASP_TARGET_CPU)
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# For gcc-10 and higher (comment out for older versions)
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FFLAGS += -fallow-argument-mismatch
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# BLAS and LAPACK (mandatory)
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# OPENBLAS_ROOT ?= /path/to/your/openblas/installation
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# BLASPACK = -L$(OPENBLAS_ROOT)/lib -lopenblas
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BLASPACK = -lblas
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# scaLAPACK (mandatory)
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# SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
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# SCALAPACK = -L$(SCALAPACK_ROOT)/lib -lscalapack
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SCALAPACK = -lscalapack
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LLIBS += $(SCALAPACK) $(BLASPACK)
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# FFTW (mandatory)
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2024-02-24 22:39:48 +08:00
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FFTW_ROOT ?= /path/to/your/fftw/installation
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LLIBS += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
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2023-09-04 19:26:33 +08:00
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INCS += -I$(FFTW_ROOT)/include
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# HDF5-support (optional but strongly recommended)
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2024-02-25 15:34:35 +08:00
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CPP_OPTIONS+= -DVASP_HDF5
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HDF5_ROOT ?= /path/to/your/hdf5/installation
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LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
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INCS += -I$(HDF5_ROOT)/include
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2023-09-04 19:26:33 +08:00
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# For the VASP-2-Wannier90 interface (optional)
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2024-02-25 15:34:35 +08:00
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CPP_OPTIONS += -DVASP2WANNIER90
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WANNIER90_ROOT ?= /path/to/your/wannier90/installation
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LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
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2023-09-04 19:26:33 +08:00
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# For the fftlib library (recommended)
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CPP_OPTIONS+= -Dsysv
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FCL += fftlib.o
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CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
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# INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
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INCS_FFTLIB = -I./include
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LIBS += fftlib
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LLIBS += -ldl
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