I installed fftw-2.1.5 and mpich2 on our locally. The cluster has 16 nodes each node has 4 cores Then I modified Makefile.openmpi as the following
openmpi = Fedora Core 6, mpic++, OpenMPI-1.1, FFTW2
SHELL = /bin/sh
---------------------------------------------------------------------
compiler/linker settings
specify flags and libraries needed for your compiler
CC = mpic++
CCFLAGS = -O2
-funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized
DEPFLAGS = -M
LINK = mpic++
LINKFLAGS = -O
LIB = -lstdc++
ARCHIVE = ar
ARFLAGS = -rcsv
SIZE = size
---------------------------------------------------------------------
LAMMPS-specific settings
specify settings for LAMMPS features you will use
LAMMPS ifdef options, see doc/Section_start.html
LMP_INC = -DLAMMPS_GZIP
MPI library, can be src/STUBS dummy lib
INC = path for mpi.h, MPI compiler settings
PATH = path for MPI library
LIB = name of MPI library
MPI_INC = /home/Elena/mpich2-install/bin/mpic++
MPI_PATH = /home/Elena/mpich2-install/lib
MPI_LIB =/home/Elena/mpich2-install/lib
FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
PATH = path for FFT library
LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I/home/Elena/fftw-2.1.5/prefix/include
FFT_PATH = -L/home/Elena/fftw-2.1.5/prefix/lib
FFT_LIB = -lfftw
#FFT_INC = -DFFT_FFTW
#FFT_PATH =
#FFT_LIB = -librfftw.a
JPEG library, 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 =
additional system libraries needed by LAMMPS package libraries
these settings are IGNORED if the corresponding LAMMPS package
(e.g. gpu, meam) is NOT included in the LAMMPS build
SYSLIB = names of libraries
SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
but when I compile LAMMPS (make and make openmpi) I have the following error:
.o /home/Elena/mpich2-install/lib -lfftw -lstdc++ -o …/lmp_openmpi
/home/Elena/mpich2-install/lib: file not recognized: Is a directory
collect2: ld returned 1 exit status
make[1]: *** […/lmp_openmpi] Error 1
make[1]: Leaving directory `/home/Elena/lammps-20Apr11/src/Obj_openmpi’
make: *** [openmpi] Error 2
Would you please help me to remove the error?
Thanks alot for your time and attention.
Elena