[lammps-users] LAMMPS installation

Hello sir

Following is Makefile.linux

linux = RedHat Linux box, Intel icc, MPICH3, FFTW

SHELL = /bin/sh

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compiler/linker settings

specify flags and libraries needed for your compiler

CC = mpicc
CCFLAGS = -O
DEPFLAGS = -M
LINK = mpicc
LINKFLAGS = -O
LIB = -lstdc++
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size

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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 = -DMPICH_IGNORE_CXX_SEEK -L/opt/mpich2/include
MPI_PATH = -L/opt/mpich2/lib
MPI_LIB = -lmpich -lpthread

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/opt/compiler/mkl/include/fftw
FFT_PATH = -L/opt/library/fftw-3.2.2/lib
FFT_LIB = -lfftw3

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

Link target

(EXE): (OBJ)
(LINK) (LINKFLAGS) (EXTRA_PATH) (OBJ) (EXTRA_LIB) (LIB) -o (EXE) (SIZE) $(EXE)

Library target

lib: (OBJ) (ARCHIVE) (ARFLAGS) (EXE) $(OBJ)

Compilation rules

.o:.cpp
(CC) (CCFLAGS) (EXTRA_INC) -c <

.d:.cpp
(CC) (CCFLAGS) (EXTRA_INC) (DEPFLAGS) < > @

Individual dependencies

DEPENDS = (OBJ:.o=.d) include (DEPENDS)

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
user-atc_SYSPATH =

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build rules and dependencies

no need to edit this section

include Makefile.package

EXTRA_INC = (LMP_INC) (PKG_INC) (MPI_INC) (FFT_INC)
EXTRA_PATH = (PKG_PATH) (MPI_PATH) (FFT_PATH) (PKG_SYSPATH)

universe.o update.o variable.o velocity.o verlet.o write_restart.o -lmpich
-lpthread -lfftw3 -lstdc++ -o ../lmp_linux

you are linking to fftw-3 but lammps requires fftw-2

axel.