lammps安装.doc

lammps安装 本文主要利用openmpi来安装并行版lammps，openmpi之前已经安装成功过，不在赘述。 本文主要主要安装最基础的lammps，没有添加任何其它的package。 1、下载fftw数据库（拿fftw-2.1.5.tar.gz来说） 解压 tar-zxvf fftw-2.1.5.tar.gz 解压后得到fftw-2.1.5文件夹 cd fftw-2.1.5 在当前目录下 ./configure –prefix={安装目录}/fftw/ #提前在安装目录下将fftw文件夹建好 make make install 至此，fftw已经安装好 2、下载lammps安装包（就拿lammps_stable.tar来说） 解压 tar –xvf lammps_stable.tar cd lammps-1Feb12/src/MAKE 因为选择openmpi进行并行编译，因此选用相应的Makefile.mac_mpi，修改后的Makefile文件如下（修改的地方用红色标记）： # mac_mpi = Apple laptop, gcc 4.6, gfortran, Open MPI 1.4.3, FFTW 2.1.5, QUIP SHELL = /bin/sh # --------------------------------------------------------------------- # compiler/linker settings # generally no need to edit this section # unless additional compiler/linker flags or libraries needed for your machine CC = ${MPI_GCC46_PATH}/mpic++ 将这行改为{openmpi安装目录}/bin/mpic++ CCFLAGS = -O3 SHFLAGS = -fPIC DEPFLAGS = -M LINK = ${MPI_GCC46_PATH}/mpic++ 和上面一样 LINKFLAGS = -O3 LIB = SIZE = size ARCHIVE = ar ARFLAGS = -rc SHLIBFLAGS = -shared # --------------------------------------------------------------------- # LAMMPS-specific settings # specify settings for LAMMPS features you will use # if you change any -D setting, do full re-compile after make clean # LAMMPS ifdef settings, OPTIONAL # see possible settings in doc/Section_start.html#2_2 (step 4) LMP_INC = -DLAMMPS_GZIP -DQUIP_GFORTRAN -DLAMMPS_JPEG记住，一定要删除 # MPI library, REQUIRED # see discussion in doc/Section_start.html#2_2 (step 5) # can point to dummy MPI library in src/STUBS as in Makefile.serial # INC = path for mpi.h, MPI compiler settings # PATH = path for MPI library # LIB = name of MPI library MPI_INC = -DOMPI_SKIP_MPICXX 添加-I/{openmpi安装目录}/include (例如-I/home/BSS03/software/openmpi-1.4.5/include) MPI_PATH = MPI_LIB = 添加 –L/{openmpi安装目录}/lib –lmpi (例如-L/home/BSS03/software/openmpi-1.4.5/lib -lmpi) # FFT library, OPTIONAL # see discussion in doc/Section_start.html#2_2 (step 6) # can be left blank to use provided KISS FFT library # INC = -