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Makefile
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# This is the Makefile of ABACUS
include Makefile.vars
#==========================
# Compiler information
#==========================
INCLUDES = -I. -Icommands -I../ -Imodule_base/module_container
LIBS = -lm -lpthread
OPTS = -std=c++14 -pedantic -m64 ${INCLUDES}
HONG = -D__LCAO
HONG += -D__ELPA
# An FFT-based spherical Bessel transform algorithm has become
# the default since v3.3.4. Comment out the following line to use
# the original Simpson-based spherical Bessel transform.
HONG += -DUSE_NEW_TWO_CENTER
ifeq ($(OPENMP), ON)
ELPA_NAME = elpa_openmp
else
ELPA_NAME = elpa
endif
OBJ_DIR = obj
BIN_DIR = ../bin
SOURCE_DIR = .
ifeq ($(findstring mpi, $(CXX)), mpi)
# We do not support EXX in sequential version temporarily.
HONG += -D__MPI -DUSE_CEREAL_SERIALIZATION
MPI = ON
TESTNP = 4
suffix = mpi
ifeq ($(findstring mpii, $(CXX)), mpii)
INTEL=ON
endif
else
TESTNP = 1
suffix = serial
ifeq ($(findstring i, $(CXX)), i)
INTEL=ON
endif
endif
ifeq ($(DEBUG), ON)
INTEL = OFF
HONG += -DDEBUG
ifeq ($(MPI), ON)
CXX = mpicxx
else
CXX = g++
endif
OPTS += -O0 -fsanitize=address -fno-omit-frame-pointer -Wall -g #It can check segmental defaults
else
# FIXME -Ofast is not compatible with the new two-center integration algorithm
HONG += -O3 -march=native -DNDEBUG
endif
ifeq ($(INTEL), ON)
OPTS += -lifcore -qopenmp
##==========================
## MKL package
##==========================
HONG += -D__FFTW3
LIBS += -L${MKLROOT}/lib/intel64 -Wl,--start-group -lmkl_intel_lp64\
-lmkl_intel_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -Wl,-rpath=${MKLROOT}/lib/intel64
INCLUDES += -I${MKLROOT}/include/fftw
#==========================
# ELPA package
#==========================
ELPA_LIB_DIR = ${ELPA_DIR}/lib
LIBS += -L${ELPA_LIB_DIR} -l${ELPA_NAME} -Wl,-rpath=${ELPA_LIB_DIR}
INCLUDES += -I${ELPA_INCLUDE_DIR}
else
OPTS += -fpermissive
ifeq ($(OPENMP), ON)
OPTS += -fopenmp
endif
##==========================
## FFTW package
##==========================
FFTW_INCLUDE_DIR = ${FFTW_DIR}/include
FFTW_LIB_DIR = ${FFTW_DIR}/lib
HONG += -D__FFTW3
LIBS += -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR}
INCLUDES += -I${FFTW_INCLUDE_DIR}
#==========================
# OPENBLAS, SCALAPACK, ELPA
#==========================
LIBS += -L${OPENBLAS_LIB_DIR} -L${SCALAPACK_LIB_DIR} -L${ELPA_DIR}/lib -l${ELPA_NAME} -lscalapack -lopenblas -lgfortran\
-Wl,-rpath=${ELPA_DIR}/lib -Wl,-rpath=${SCALAPACK_LIB_DIR} -Wl,-rpath=${OPENBLAS_LIB_DIR}
INCLUDES += -I${ELPA_INCLUDE_DIR}
endif
#==========================
# Cereal package
#==========================
INCLUDES += -I${CEREAL_DIR}/include
##==========================
## CUDA needed
##==========================
ifeq ($(GPU), CUDA)
CUDA_COMPILE = nvcc
CUDA_DIR = /usr/local/cuda-11.0
CUDA_INCLUDE_DIR = ${CUDA_DIR}/include
CUDA_LIB_DIR = ${CUDA_DIR}/lib64
CUDA_LIB = -L${CUDA_LIB_DIR} -lcufft -lcublas -lcudart
HONG += -D__CUDA
OPTS_CUDA = ${INCLUDES} -std=c++11
INCLUDES += -I${CUDA_INCLUDE_DIR}
LIBS += ${CUDA_LIB}
endif
ifdef LIBXC_DIR
##==========================
## LIBXC package
##==========================
LIBXC_INCLUDE_DIR = ${LIBXC_DIR}/include
LIBXC_LIB_DIR = ${LIBXC_DIR}/lib
HONG += -DUSE_LIBXC
INCLUDES += -I${LIBXC_INCLUDE_DIR}
LIBS += -L${LIBXC_LIB_DIR} -Wl,-rpath=${LIBXC_LIB_DIR} -lxc
PWTAG += 'LIBXC_DIR=${LIBXC_DIR}'
endif
ifdef LIBRI_DIR
INCLUDES += -I${LIBRI_DIR}/include
INCLUDES += -I${LIBCOMM_DIR}/include
HONG += -DUSE_LIBRI
HONG += -D__EXX -DEXX_H_COMM=2 -DEXX_DM=3 -DTEST_EXX_LCAO=0 -DTEST_EXX_RADIAL=1
endif
ifdef LIBTORCH_DIR
ifdef LIBNPY_DIR
LIBTORCH_INCLUDE_DIR = -I${LIBTORCH_DIR}/include -I${LIBTORCH_DIR}/include/torch/csrc/api/include
LIBTORCH_LIB_DIR= ${LIBTORCH_DIR}/lib
LIBTORCH_LIB = -L${LIBTORCH_LIB_DIR} -ltorch -lc10 -Wl,-rpath,${LIBTORCH_LIB_DIR} -Wl,--no-as-needed,"${LIBTORCH_LIB_DIR}/libtorch_cpu.so" -Wl,--as-needed ${LIBTORCH_LIB_DIR}/libc10.so -lpthread -Wl,--no-as-needed,"${LIBTORCH_LIB_DIR}/libtorch.so" -Wl,--as-needed
CNPY_INCLUDE_DIR = -I${LIBNPY_DIR}/include
HONG += -D__DEEPKS
INCLUDES += $(LIBTORCH_INCLUDE_DIR) $(CNPY_INCLUDE_DIR)
LIBS += $(LIBTORCH_LIB)
endif
endif
ifdef DeePMD_DIR
HONG += -D__DPMD -DHIGH_PREC
OPTS += -Wl,--no-as-needed
##==========================
## DeePMD-kit package
##==========================
DeeP_LIB_DIR = ${DeePMD_DIR}/lib
DeeP_INCLUDE_DIR = ${DeePMD_DIR}/include
INCLUDES += -I${DeeP_INCLUDE_DIR}
ifneq ($(wildcard ${DeePMD_DIR}/include/deepmd/deepmd.hpp), )
HONG += -D__DPMDC
LIBS += -L${DeeP_LIB_DIR} -ldeepmd_c -Wl,-rpath=${DeeP_LIB_DIR}
else
LIBS += -L${DeeP_LIB_DIR} -ldeepmd_cc -Wl,-rpath=${DeeP_LIB_DIR}
endif
#==========================
# TensorFlow package
#==========================
ifndef TensorFlow_DIR
TensorFlow_DIR = ${DeePMD_DIR}
endif
TensorFlow_LIB_DIR = ${TensorFlow_DIR}/lib
LIBS += -L${TensorFlow_LIB_DIR} -ltensorflow_cc -Wl,-rpath=${TensorFlow_LIB_DIR}
TensorFlow_INCLUDE_DIR = ${TensorFlow_DIR}/include
INCLUDES += -I${TensorFlow_INCLUDE_DIR}
endif
include Makefile.Objects
#==========================
# Optional HONG
#==========================
HONG += -D__SELINV -DMETIS
# ifeq ($(MEM_CHECK), ON)
# HONG += -D_MCD_CHECK -DWIN32 -DMCD_VERBOSE
# endif
#==========================
# OBJECTS NEEDED
#==========================
ifeq ($(MPI), ON)
ifdef LIBRI_DIR
OBJS_ABACUS += $(OBJS_MODULE_RI) ${OBJS_SRC_RI}
endif
endif
FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${OBJS_ABACUS})
#==========================
# MAKING OPTIONS
#==========================
abacus:
@ if [ ! -d $(OBJ_DIR) ]; then mkdir $(OBJ_DIR); fi
@ if [ ! -d $(BIN_DIR) ]; then mkdir $(BIN_DIR); fi
@ $(MAKE) $(BIN_DIR)/${VERSION}.$(suffix)
test:
@ $(MAKE) abacus
@ cd ../tests/integrate/;sh Autotest.sh -a ../../../bin/ABACUS.mpi -n $(TESTNP)
pw $(BIN_DIR)/${VERSION}-PW.x:
@ if [ ! -d $(BIN_DIR) ]; then mkdir $(BIN_DIR); fi
@ cd module_hamilt_pw/hamilt_pwdft; $(MAKE) CXX=${CXX} GPU=${GPU} DEBUG=$(DEBUG) FFTW_DIR=$(FFTW_DIR) OPENBLAS_LIB_DIR=$(OPENBLAS_LIB_DIR) ${PWTAG}
@ cp module_hamilt_pw/hamilt_pwdft/${VERSION}-PW.x $(BIN_DIR)/${VERSION}-PW.x
$(BIN_DIR)/${VERSION}.$(suffix) : ${FP_OBJS} ${PDIAG_OBJS} ${HEADERS}
${CXX} ${OPTS} ${OPTS_MPI} $(FP_OBJS) ${PDIAG_OBJS} ${LIBS} -o $(BIN_DIR)/${VERSION}.$(suffix)
#==========================
# rules
#==========================
${OBJ_DIR}/%.o:%.cpp
${CXX} ${OPTS} ${OPTS_MPI} -c ${HONG} $< -o $@
.PHONY:clean test
clean:
@ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi
@ if [ -d $(BIN_DIR) ]; then rm -rf $(BIN_DIR); fi
@ cd module_hamilt_pw/hamilt_pwdft; make clean