Dear all,
I am interested in running lammps using the kspace package however I have been unable to build it. There is an error message displayed when I try to make lammps with the package but I can’t point out what the specific configuration error is. Can any body provide me any insight on the installation of kspace?
The error reads:
collect2: ld returned 1 exit status
make[1]: *** […/lmp_ubuntu] Error 1
make[1]: Leaving directory `/home/jsr/lammps/src/Obj_ubuntu’
make: *** [ubuntu] Error 2
And it comes after series of messages related to the fft3d.cpp file. The messages are of the type:
fft3d.cpp:(.text+0xc5): undefined reference to `fftw_execute_dft’
(several similar messages like this are displayed)
Thank you very much.
PS: I have copied below the header of my Makefile.ubuntu file for you to see the parameters I’m using.
MAKEFILE HEADER
ubuntu = Ubuntu, mpicc, MPICH3, FFTW3
SHELL = /bin/bash
---------------------------------------------------------------------
compiler/linker settings
specify flags and libraries needed for your compiler
CC = mpicc
CCFLAGS = -O2
-funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized
SHFLAGS = -fPIC
DEPFLAGS = -M
LINK = mpicc
LINKFLAGS = -O
LIB = -lstdc++
SIZE = size
ARCHIVE = ar
ARFLAGS = -rcsv
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 =
MPI_PATH =
MPI_LIB =
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_FFTW3
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 =