Thank you so much for your replying. I am contacting with local expert now, but meanwhile, would you help me take a look at my Makefile? I want to make sure that I did everything correctly.
Regarding the mpich, I installed mpich2-1.4 in a local folder since our university cluster does not have mpich installed. During the installation and configuration of mpich2, I used the following command:
\./configure \-\-prefix=/hpc/astro/users/ly2282/local/mpich2
make
$ make install
I did not install fft.
Thank you so much!
Lingqi Yang
# hotfoot = RedHat Linux box, g++4, MPICH2, FFTW
SHELL = /bin/sh
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
CC = mpiCC
CCFLAGS = -O2 -fPIC
SHFLAGS = -fPIC
DEPFLAGS = -M
LINK = mpiCC
LINKFLAGS = -O
LIB = -lstdc++
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
# 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 = -DMPICH_SKIP_MPICXX -I/hpc/astro/users/ly2282/local/mpich2/include
MPI_PATH = -L/hpc/astro/users/ly2282/local/mpich2/lib
MPI_LIB = -lmpich -lfmpich -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 = -DFFT_NONE
FFT_PATH =
FFT_LIB =
# 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 =
# ---------------------------------------------------------------------
# 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)
Makefile.hotfoot (2.67 KB)