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:

cd /u/sciteam/zhang7/softwares/lammps-11Aug17/src/
cp ./MAKE/MACHINES/Makefile.xe6 ./MAKE/
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