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Re: [lammps-users] a problem with making LAMMPS
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Re: [lammps-users] a problem with making LAMMPS


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 18 Apr 2018 08:39:03 -0400

On Wed, Apr 18, 2018 at 8:13 AM, 田欢欢 <thh15@...5910....> wrote:
> Dear LAMMPS developers,
>
> I've successfully installed LAMMPS for three times, but this forth time I
> got a new error and I'm really confused:
> ======================================================
> g++: error: lmpich: No such file or directory
> g++: error: lmpi: No such file or directory
> g++: error: lpthread: No such file or directory
> g++: error: lfftw3: No such file or directory
> Makefile:90: recipe for target '../lmp_mpi' failed
> make[1]: *** [../lmp_mpi] Error 1
> make[1]: Leaving directory '/usr/local/lammps_16Mar18/src/Obj_mpi'
> Makefile:160: recipe for target 'mpi' failed
> ========================================================
>
> And I'm sure that I write the right paths in Makefile.mpi, as attached to
> the email. And I've exported these paths to environment variable $PATH. Why
> g++ cannot find the lib files?

because you are not using the correct syntax.

>
> P.S: I configured fftw-3.3.7 in usr/local/fftw3 and configured mpich-3.2.1
> in usr/local/mpich3. The LAMMPS version is the latest stable version (18 Mar
> 2018). Only the packages of KSPACE, MOLECULE,RIGID and MANYBODY were
> included.

if you have installed your MPICH version correctly, the default and
unmodified Makefile.mpi bundled with LAMMPS should work correctly.

axel.

>
> Thanks a lot and looking forward to your reply.
>
> Best,
>
> Huanhuan
>
>
>
>
>
>
>
> Below is the Makefile.mpi:
> ================================================================
> # mpi = MPI with its default compiler
>
> SHELL = /bin/sh
>
> # ---------------------------------------------------------------------
> # compiler/linker settings
> # specify flags and libraries needed for your compiler
>
> CC = g++
> CCFLAGS = -g -O3
> SHFLAGS = -fPIC
> DEPFLAGS = -M
>
> LINK = g++
> LINKFLAGS = -g -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 -I/usr/local/mpich3/include
> MPI_PATH = -L/usr/local/mpich3/lib
> MPI_LIB = lmpich lmpi lpthread
>
> # FFT library
> # see discussion in Section 2.2 (step 6) of manual
> # 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 -I/usr/local/fftw3/include
> FFT_PATH = -L/usr/local/fftw3/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
> $(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
>
>
> ------------------------------------------------------------------------------
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.