| 查看: 523 | 回复: 0 | ||
Iysonjoe金虫 (初入文坛)
|
[求助]
大家有没有关于不同的makefile文件编译lammps的心得，想计算的快一点
|
|
大家有没有关于不同的makefile文件编译lammps的心得，想计算的快一点。在linux集群上面计算，共32个进程，感觉lammps没有想象中计算的快，也许跟编译包有关，下面是我的Makefile文件，请高手指导： # g++ = RedHat Linux box, g++4, MPICH2, FFTW SHELL = /bin/sh # --------------------------------------------------------------------- # compiler/linker settings # specify flags and libraries needed for your compiler CC = mpicxx CCFLAGS = -g -O3 SHFLAGS = -fPIC DEPFLAGS = -M LINK = mpicxx LINKFLAGS = -g -O 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 -DLAMMPS_MEMALIGN=64 # 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 = -I/home/sering/Desktop/app/mpich3-install/include -DMPICH_SKIP_MPICXX MPI_PATH = -L/home/sering/Desktop/app/mpich3-install/lib MPI_LIB = -lmpich -lmpl -lpthread # 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 = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library FFT_INC = -I/home/sering/Desktop/app/fftw3-install/include -DFFT_FFTW3F FFT_PATH = -L/home/sering/Desktop/app/fftw3-install/lib FFT_LIB = -lfftw3f # JPEG library, OPTIONAL # see discussion in doc/Section_start.html#2_2 (step 7) # only needed if -DLAMMPS_JPEG listed with LMP_INC # INC = path for jpeglib.h # PATH = path for JPEG library # LIB = name of JPEG library JPG_INC = JPG_PATH = JPG_LIB = #-ljpeg # --------------------------------------------------------------------- # build rules and dependencies # no need to 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) # Path to src files vpath %.cpp .. vpath %.h .. # Link target $(EXE): $(OBJ) $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) $(SIZE) $(EXE) # Library targets lib: $(OBJ) $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) shlib: $(OBJ) $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ $(OBJ) $(EXTRA_LIB) $(LIB) # Compilation rules %.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< %.d:%.cpp $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ # Individual dependencies DEPENDS = $(OBJ:.o=.d) sinclude $(DEPENDS) |
回复此楼» 猜你喜欢
售T0P一区SCI文章，我:8O5.51.O.54,科目齐全,可＋急
已经有3人回复
-
售T0P一区SCI文章，我:8O5.51.O.54,科目齐全,可＋急
已经有6人回复
-
售T0P一区SCI文章，我:8O5.51.O.54,科目齐全,可＋急
已经有4人回复
-
售T0P一区SCI文章，我:8O5.51.O.54,科目齐全,可＋急
已经有6人回复
-
售T0P一区SCI文章，我:8O5.51.O.54,科目齐全,可＋急
已经有6人回复
-
售T0P一区SCI文章，我:8O5.51.O.54,科目齐全,可＋急
已经有4人回复
-
国社科通讯评审
已经有6人回复
-
面上的水很深
已经有21人回复
-
小木虫没落了，除了祈祷帖子，几乎看不到有价值的帖子
已经有15人回复
-
5个%2F，非固定段22个字母
已经有9人回复
找到一些相关的精华帖子，希望有用哦~
Ubuntu下安装lammps单机版（no MPI，no FFT）几点心得
已经有5人回复
- 急！lammps安装修改makefile.g++文件后运行出错。
已经有12人回复
- lammps计算结果xyz文件中每个数字代表的字符长短。
已经有10人回复
- lammps求助：计算含有不同原子体系的热导率的in文件该怎么修改
已经有7人回复
- 在Lammps中安装xmovie工具时，Makefile文件怎么修改X库路径
已经有3人回复
- Windows下编译安装MuSic code
已经有22人回复
- 【讨论】lammps 用sw势计算硅的熔点怎么这么高（2400k),附in文件
已经有13人回复
- 【讨论】编译lammps时Makefile的修改问题
已经有8人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
10