Compile Lammps on Blue Waters
Modules:
Currently Loaded Modulefiles: 1) modules/3.2.10.4 17) darshan/3.1.3 2) eswrap/1.3.3-1.020200.1280.0 18) cray-libsci/16.11.1 3) gcc/4.9.3 19) udreg/2.3.2-1.0502.10518.2.17.gem 4) craype-interlagos 20) ugni/6.0-1.0502.10863.8.28.gem 5) craype-network-gemini 21) pmi/5.0.10-1.0000.11050.179.3.gem 6) craype/2.5.8 22) dmapp/7.0.1-1.0502.11080.8.74.gem 7) cray-mpich/7.5.0 23) gni-headers/4.0-1.0502.10859.7.8.gem 8) torque/6.0.4 24) xpmem/0.1-2.0502.64982.5.3.gem 9) moab/9.0.2.TAS7-1490665589_71674cf-sles11 25) dvs/2.5_0.9.0-1.0502.2188.1.113.gem 10) java/jdk1.8.0_51 26) alps/5.2.4-2.0502.9774.31.12.gem 11) globus/5.2.5 27) rca/1.0.0-2.0502.60530.1.63.gem 12) gsissh/6.2p2 28) atp/2.0.4 13) xalt/0.7.6.local 29) PrgEnv-gnu/5.2.82 14) scripts 30) cmake/3.1.3 15) user-paths 31) fftw/3.3.4.10 16) gnuplot/5.0.5
Make Process:
1 cd /u/sciteam/zhang7/softwares/lammps-11Aug17/src/ 2 cp ./MAKE/MACHINES/Makefile.xe6 ./MAKE/ 3 make -j32 xe6
Makefile.xe6 may need to be modified as following:
# xe6 = Cray XE6, Cray CC, native MPI, FFTW
SHELL = /bin/sh
.SUFFIXES: .cpp .d
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
CC = CC
CCFLAGS = -O2 -funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized
SHFLAGS = -fPIC
DEPFLAGS = -M
LINK = CC
LINKFLAGS = -O
LIB =
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 2.2 (step 4) of manual
LMP_INC = -DLAMMPS_GZIP
# MPI library
# see discussion in Section 2.2 (step 5) of 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
MPI_PATH =
MPI_LIB =
# FFT library
# see discussion in Section 2.2 (step 6) of manaul
# 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_FFTW3
FFT_PATH = -L$(FFTWDIR)/lib
FFT_LIB = -lfftw3
# JPEG and/or PNG library
# see discussion in Section 2.2 (step 7) 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): $(OBJ) $(EXTRA_LINK_DEPENDS)
$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library targets
lib: $(OBJ) $(EXTRA_LINK_DEPENDS)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
shlib: $(OBJ) $(EXTRA_LINK_DEPENDS)
$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
$(OBJ) $(EXTRA_LIB) $(LIB)
# Compilation rules
%.o:%.cpp $(EXTRA_CPP_DEPENDS)
$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
%.d:%.cpp $(EXTRA_CPP_DEPENDS)
$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
%.o:%.cu $(EXTRA_CPP_DEPENDS)
$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
# Individual dependencies
depend : fastdep.exe $(SRC)
@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
fastdep.exe: ../DEPEND/fastdep.c
cc -O -o $@ $<
sinclude .depend
Refered to: https://bluewaters.ncsa.illinois.edu/lammps
