install lammps

The following note works for intel icc compiler on linux system.

updated 20140827

1. download source file lammps.tar.gz,unzip the file

gunzip lammps.tar.gz

tar xvf lammps.tar

go to source code directory /src, example Makefiles for different platforms are in /src/MAKE,

choose the closest one to compile, e.g. Makefile.linux (which uses icc)

under /src/, type

make linux

It won't work. I promise you. You will see two types of errors:

one for missing fast Fourier transform library fftw,

the other for missing message passing interface (mpi) for parallel computing.

2. how to avoid FFTW

simply leave the three lines blank in Makefile.linux

FFT_INC = FFT_PATH = FFT_LIB =

3. how to avoid mpi and only use single processor

go to /src/STUBS

make

modify the /src/MAKE/Makefile.linux as

MPI_INC = -I../STUBS MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs

4. install FFTW

http://www.fftw.org/download.html

gunzip fftw-2.1.5.tar.gz

tar xvf fftw-2.1.5.tar

cd fftw-2.1.5

./configure --prefix=/home/fas/ohern/kz87/scratch/Lammps/fftw2 --enable-float

make

make install

modify the /src/MAKE/Makefile.linux as

FFT_INC = -I/home/fas/ohern/kz87/scratch/Lammps/fftw2/include #-l/home/fas/... for g++ ? FFT_PATH = -L/home/fas/ohern/kz87/scratch/Lammps/fftw2/lib FFT_LIB = -lfftw

5. instal mpich2 or above (mpich1 is not working for missing -lmpl)

install mpich2 or mpich3 in working directory, e.g. /home/fas/ohern/kz87/scratch/Lammps/mpich3

get recent version, e.g. mpich-3.1.2.tar.gz on http://www.mpich.org/downloads/

gunzip mpich-3.1.2.tar.gz

tar xvf mpich-3.1.2.tar

cd mpich-3.1.2

./configure --prefix=/home/fas/ohern/kz87/scratch/Lammps/mpich3 --enable-threads --enable-shared ?

Error message:

configure: error: F90 and F90FLAGS are replaced by FC and FCFLAGS respectively in this configure,

please unset F90/F90FLAGS and set FC/FCFLAGS instead and rerun configure again

and missing the Makefile, then get rid of fortran

unset F90

unset F90FLAGS

./configure --prefix=/home/fas/ohern/kz87/scratch/Lammps/mpich3

make

make install

modify the /src/MAKE/Makefile.linux as

MPI_INC = -I/home/fas/ohern/kz87/scratch/Lammps/mpich3/include MPI_PATH = -I/home/fas/ohern/kz87/scratch/Lammps/mpich3/lib MPI_LIB = -lmpich -lmpl -lpthread

Compile mpi version

updated 20141205

Download Stable version (30 Oct 2014) lammps-stable.tar.gz

gunzip lammps-stable.tar.gz

tar xvf lammps-stable.tar

cd lammps-30Oct14/src

make mpi

If mpi library is missing, do this first and compile again

module load Compat/MPI/OpenMPI/1.4.4