/
MetaMakefile
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/
MetaMakefile
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##################
# This is a makefile to build VASP using its own makefiles but overriding values.
#
# VASP can't build in parallel due to some unspecified dependencies.
MAKE=make -j 1
CC =icc
F90 =ifort
MPIF90=mpif90
# Older versions of MKL require 'em64t' here - check $MKLROOT/lib/
INTEL_ARCH=intel64
SERIAL_LAPACK_FLAGS=-L$(MKLROOT)/lib/$(INTEL_ARCH) -mkl
SERIAL_BLAS_FLAGS=
SCALAPACK_LD_FLAGS=$(MKLROOT)/lib/$(INTEL_ARCH)/libmkl_scalapack_lp64.a $(MKLROOT)/lib/$(INTEL_ARCH)/libmkl_blacs_lp64.a
SCALAPACK_CPP_FLAGS=-DscaLAPACK
# The scalapack build variable exists but isn't included in any line by default, so we ram
# it in with the LAPACK ones.
MPI_LAPACK_FLAGS=-Wl,--start-group \
$(MKLROOT)/lib/$(INTEL_ARCH)/libmkl_intel_lp64.a \
$(MKLROOT)/lib/$(INTEL_ARCH)/libmkl_sequential.a \
$(MKLROOT)/lib/$(INTEL_ARCH)/libmkl_core.a \
$(SCALAPACK_LD_FLAGS) \
-Wl,--end-group \
-lm
MPI_BLAS_FLAGS=
# Different people seem to set different variables for these (or maybe it varies by version?).
# In any case, you can set them here.
USE_FFTW=TRUE
FFTW_LIB_DIR=$(FFTWDIR)
FFTW_INC_DIR=$(FFTWINCLUDE)
ifeq ($(USE_FFTW),TRUE)
SERIAL_FFT_OBJS=fftw3d.o fft3dlib.o $(FFTW_LIB_DIR)/libfftw3.a
MPI_FFT_OBJS =fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o $(FFTW_LIB_DIR)/libfftw3.a
F90 += -I$(FFTW_INC_DIR)
MPIF90 += -I$(FFTW_INC_DIR)
$(info Using FFTW from $(FFTW_LIB_DIR).)
else
SERIAL_FFT_OBJS=fft3dfurth.o fft3dlib.o
MPI_FFT_OBJS =fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o
$(info Using FFT library included in VASP.)
endif
# VASP doesn't really use a prefix for anything, so it's
# fine to build and then move later if you like.
#PREFIX=/opt/vasp-$(VASP_VER)
LIB_MAKEFILE =makefile.linux_ifc_P4
NONLIB_MAKEFILE=makefile.linux_ifc_P4
# The vasp.5.lib makefile actually seems to work except for needing FC replaced. (It comes set to 'ifc', as if that were still a thing.)
LIB_MAKEVARS=FC=$(F90)
#######################################################################################
# Probably shouldn't need to modify anything below this line.
#
## Capture version based on files in working directory
VASP_FILES_PRESENT=$(wildcard vasp.5.*.tar.gz)
VASP_VERSIONS_PRESENT=$(filter-out vasp.%.lib.tar.gz, $(VASP_FILES_PRESENT))
ifeq ($(words $(VASP_VERSIONS_PRESENT)), 0)
$(error "No VASP .tar.gz found in current directory -- please supply a vasp.x.x.x.tar.gz file.")
endif
VASP_SOURCE_FILE=$(lastword $(VASP_VERSIONS_PRESENT) )
EXTRACTED_VERSION=$(patsubst vasp.%.tar.gz,%,$(VASP_SOURCE_FILE))
SPLIT_VERSION=$(subst ., ,$(EXTRACTED_VERSION))
VER_MAJ=$(word 1,$(SPLIT_VERSION))
VER_MIN=$(word 2,$(SPLIT_VERSION))
VER_MIC=$(word 3,$(SPLIT_VERSION))
VASP_VER = $(VER_MAJ).$(VER_MIN).$(VER_MIC)
# Note: as a side effect, this also removes anything between the microversion and the .tar.gz
# such as the date inserted by our getvasp script. See the drama over the silent replacement of
# version 5.3.3 for the rationale behind this.
## Put together submake arguments
BASE_MAKEVARS =CPP='$$(CPP_) -DIFC -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DHOST=\"LinuxIFC\" '
SERIAL_MAKEVARS =$(BASE_MAKEVARS) \
'FC=$(F90)' \
'BLAS=$(SERIAL_BLAS_FLAGS)' \
'LAPACK=$(SERIAL_LAPACK_FLAGS)' \
'FFT3D=$(SERIAL_FFT_OBJS)'
MPI_MAKEVARS =$(BASE_MAKEVARS) \
'FC=$(MPIF90)' \
CPP+=-DMPI \
'BLAS=$(MPI_BLAS_FLAGS)' \
'LAPACK=$(MPI_LAPACK_FLAGS)' \
'FFT3D=$(MPI_FFT_OBJS)' \
'CPP+=$(SCALAPACK_CPP_FLAGS)'
ifeq ($(WITH_SCALAPACK),"y")
MPI_MAKEVARS+="CPP+=$(SCALAPACK_CPP_FLAGS)" "SCA=$(SCALAPACK_LD_FLAGS)"
endif
SERIAL_NOCD_MAKEVARS =$(SERIAL_MAKEVARS)
SERIAL_CD_MAKEVARS =$(SERIAL_MAKEVARS) CPP+=-DNGXhalf
SERIAL_GAMMA_MAKEVARS=$(SERIAL_MAKEVARS) CPP+=-DwNGXhalf
MPI_NOCD_MAKEVARS =$(MPI_MAKEVARS)
MPI_CD_MAKEVARS =$(MPI_MAKEVARS) CPP+=-DNGZhalf
MPI_GAMMA_MAKEVARS =$(MPI_MAKEVARS) CPP+=-DwNGZhalf
# Vasp doesn't install any documentation, so I'm not sure the other things that
# usually go here are necessary. It might be worth expanding it to include an
# exec-prefix and the other one (the place for non-binary files) for PSP storage, though?
BUILD_DIR =./
EXE_DIR =$(BUILD_DIR)/exe
SERIAL_NOCD_DIR = $(BUILD_DIR)/$(VASP_VER)_src_serial_nocd
SERIAL_CD_DIR = $(BUILD_DIR)/$(VASP_VER)_src_serial_cd
SERIAL_GAMMA_DIR= $(BUILD_DIR)/$(VASP_VER)_src_serial_gamma
MPI_NOCD_DIR = $(BUILD_DIR)/$(VASP_VER)_src_mpi_nocd
MPI_CD_DIR = $(BUILD_DIR)/$(VASP_VER)_src_mpi_cd
MPI_GAMMA_DIR = $(BUILD_DIR)/$(VASP_VER)_src_mpi_gamma
SERIAL_NOCD_BIN =$(EXE_DIR)/vasp-$(VASP_VER)-serial_nocd
SERIAL_CD_BIN =$(EXE_DIR)/vasp-$(VASP_VER)-serial_cd
SERIAL_GAMMA_BIN=$(EXE_DIR)/vasp-$(VASP_VER)-serial_gamma
MPI_NOCD_BIN =$(EXE_DIR)/vasp-$(VASP_VER)-mpi_nocd
MPI_CD_BIN =$(EXE_DIR)/vasp-$(VASP_VER)-mpi_cd
MPI_GAMMA_BIN =$(EXE_DIR)/vasp-$(VASP_VER)-mpi_gamma
ALL_VERSIONS = \
$(SERIAL_NOCD_BIN) \
$(SERIAL_CD_BIN) \
$(SERIAL_GAMMA_BIN) \
$(MPI_NOCD_BIN) \
$(MPI_CD_BIN) \
$(MPI_GAMMA_BIN)
# Might also want to add VTST versions to the above.
# Not really necessary, but to remind me that it exists
.DEFAULT_GOAL := all
all: $(ALL_VERSIONS)
@:
.PHONY : all clean install test check distclean
install: $(ALL_VERSIONS)
$(info install target not implemented.)
@:
clean:
-'rm' -Rf $(EXE_DIR) $(SERIAL_NOCD_DIR) $(SERIAL_CD_DIR) $(SERIAL_GAMMA_DIR) $(MPI_NOCD_DIR) $(MPI_CD_DIR) $(MPI_GAMMA_DIR)
distclean: clean
@:
$(info distclean target not implemented.)
test check:
$(error If only VASP included tests.)
# Probably want to ask for a variable that does something like specify the queue submit commands, to test the MPI versions?
@:
$(SERIAL_NOCD_DIR) $(SERIAL_CD_DIR) $(SERIAL_GAMMA_DIR) $(MPI_NOCD_DIR) $(MPI_CD_DIR) $(MPI_GAMMA_DIR): $(VASP_SOURCE_FILE)
mkdir $@ && tar -xzf $(VASP_SOURCE_FILE) --strip-components 1 -C $@
$(SERIAL_NOCD_DIR)/vasp: vasp.5.lib/libdmy.a $(SERIAL_NOCD_DIR)
cd $(SERIAL_NOCD_DIR) && $(MAKE) -f $(NONLIB_MAKEFILE) $(SERIAL_NOCD_MAKEVARS)
$(SERIAL_CD_DIR)/vasp: vasp.5.lib/libdmy.a $(SERIAL_CD_DIR)
cd $(SERIAL_CD_DIR) && $(MAKE) -f $(NONLIB_MAKEFILE) $(SERIAL_CD_MAKEVARS)
$(SERIAL_GAMMA_DIR)/vasp: vasp.5.lib/libdmy.a $(SERIAL_GAMMA_DIR)
cd $(SERIAL_GAMMA_DIR) && $(MAKE) -f $(NONLIB_MAKEFILE) $(SERIAL_GAMMA_MAKEVARS)
$(MPI_NOCD_DIR)/vasp: vasp.5.lib/libdmy.a $(MPI_NOCD_DIR)
cd $(MPI_NOCD_DIR) && $(MAKE) -f $(NONLIB_MAKEFILE) $(MPI_NOCD_MAKEVARS)
$(MPI_CD_DIR)/vasp: vasp.5.lib/libdmy.a $(MPI_CD_DIR)
cd $(MPI_CD_DIR) && $(MAKE) -f $(NONLIB_MAKEFILE) $(MPI_CD_MAKEVARS)
$(MPI_GAMMA_DIR)/vasp: vasp.5.lib/libdmy.a $(MPI_GAMMA_DIR)
cd $(MPI_GAMMA_DIR) && $(MAKE) -f $(NONLIB_MAKEFILE) $(MPI_GAMMA_MAKEVARS)
$(SERIAL_NOCD_BIN): $(SERIAL_NOCD_DIR)/vasp $(EXE_DIR)
cp $(SERIAL_NOCD_DIR)/vasp $(SERIAL_NOCD_BIN)
$(SERIAL_CD_BIN): $(SERIAL_CD_DIR)/vasp $(EXE_DIR)
cp $(SERIAL_CD_DIR)/vasp $(SERIAL_CD_BIN)
$(SERIAL_GAMMA_BIN): $(SERIAL_GAMMA_DIR)/vasp $(EXE_DIR)
cp $(SERIAL_GAMMA_DIR)/vasp $(SERIAL_GAMMA_BIN)
$(MPI_NOCD_BIN): $(MPI_NOCD_DIR)/vasp $(EXE_DIR)
cp $(MPI_NOCD_DIR)/vasp $(MPI_NOCD_BIN)
$(MPI_CD_BIN): $(MPI_CD_DIR)/vasp $(EXE_DIR)
cp $(MPI_CD_DIR)/vasp $(MPI_CD_BIN)
$(MPI_GAMMA_BIN): $(MPI_GAMMA_DIR)/vasp $(EXE_DIR)
cp $(MPI_GAMMA_DIR)/vasp $(MPI_GAMMA_BIN)
vasp.$(VER_MAJ).lib/libdmy.a: $(BUILD_DIR)/vasp.5.lib
cd $(BUILD_DIR)/vasp.5.lib && $(MAKE) -f $(LIB_MAKEFILE) $(LIB_MAKEVARS)
vasp.$(VER_MAJ).lib: vasp.$(VER_MAJ).lib.tar.gz
tar -xzf vasp.$(VER_MAJ).lib.tar.gz
$(EXE_DIR):
mkdir $(EXE_DIR)