具有LASP神经网络NN势接口版LAMMPS编译

尘梦
人生太短暂
LASP官网提示改接口只能采用intel编译器加intel mpi进行编译。所以我们需要配置好intel compiler + intel mpi编译环境。
下载LASP神经网络NN势静态库接口laspNN.a方到LAMMPS的源码文件夹src/中。采用以下Makefile进型编译：
SHELL = /bin/sh
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
CC =		mpiicpc -std=c++11
OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                -qopt-zmm-usage=high
CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
                -I$(MKLROOT)/include
SHFLAGS =	-fPIC
DEPFLAGS =	-M
#LINK =		mpiicpc -std=c++11
LINKFLAGS =	-qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/
#LIB =           -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core	
LINK =          mpiifort
LIB =           -ltbbmalloc ../laspnn.a -mkl -lstdc++ -nofor-main
SIZE =		size
ARCHIVE =	ar
ARFLAGS =	-rc
SHLIBFLAGS =	-shared
# ---------------------------------------------------------------------
# LAMMPS-specific settings, all OPTIONAL
# specify settings for LAMMPS features you will use
# if you change any -D setting, do full re-compile after "make clean"
# LAMMPS ifdef settings
# see possible settings in Section 3.5 of the manual
LMP_INC =	-DLAMMPS_GZIP
# MPI library
# see discussion in Section 3.4 of the manual
# MPI wrapper compiler/linker can provide this info
# can point to dummy MPI library in src/STUBS as in Makefile.serial
# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
MPI_PATH = 
MPI_LIB =
# FFT library
# see discussion in Section 3.5.2 of manual
# can be left blank to use provided KISS FFT library
# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC =       -DFFT_MKL -DFFT_SINGLE
FFT_PATH = 
FFT_LIB =
# JPEG and/or PNG library
# see discussion in Section 3.5.4 of manual
# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
# INC = path(s) for jpeglib.h and/or png.h
# PATH = path(s) for JPEG library and/or PNG library
# LIB = name(s) of JPEG library and/or PNG library
JPG_INC =
JPG_PATH =
JPG_LIB =
# ---------------------------------------------------------------------
# build rules and dependencies
# do not edit this section
include Makefile.package.settings
include Makefile.package
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
# Path to src files
vpath %.cpp ..
vpath %.h ..
# Link target
$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
	$(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@
	$(SIZE) $@
# Library targets
$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
	@rm -f ../$(ARLIB)
	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
	@rm -f $(ARLIB)
	@ln -s ../$(ARLIB) $(ARLIB)
$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \
		$(OBJ) $(EXTRA_LIB) $(LIB)
	@rm -f $(SHLIB)
	@ln -s ../$(SHLIB) $(SHLIB)
# Compilation rules
%.o:%.cpp
	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
# Individual dependencies
depend : fastdep.exe $(SRC)
	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1