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[lammps-users] Installation of lammps
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[lammps-users] Installation of lammps

From: Ram Chand <raguelmoon@...16...>
Date: Mon, 24 May 2010 07:53:29 -0700 (PDT)

If you want to install LAMMPS on cluster then follow this method, (Please let me know which Linux you are using I can make makefile for you). Meanwhile follow these instructions: -

Note: please replace "ram" as your directory name.:
A: FFTW (installation of FFTW)
       1. Install fftw-2.1.5.tar.gz from

      2. tar -zvxf  fftw-2.1.5.tar.gz
      3.   mkdir prefix
      4.  change it to fftw for easy and cd fftw
      5.   ./configure --prefix=/home/ram/fftw/prefix --enable-float --enable-debug
      6.   make
      7.   make install

B: OPENMPI (installation of mpi)
       1.tar -zvxf openmpi.tar.gz
       2. I changed it to openmpi, now cd openmpi
           3. ./configure --prefix=/home/ram/openmpi/prefix
       4. make all install
    Note: check if mpirun command makes no error in shell. if mpirun command does not run in shell then add this line in your shell like:
        1. gedit /etc/bashrc (whatever your shell is)
        2. add this line in last and save: export PATH=/home/ram/openmpi/prefix/bin:$PATH

C: LAMMPS (installation of LAMMPS)
      1.   Download the source tar file
      2.   Untar as tar -zvxf lammps.tar.gz
       3.   cd lammps-14Oct09/src/MAKE
      4.   gedit Makefile.linux
      5.   Modify the Makefile.linux as per your PATH of OpenMPI & FFTW as below

  # linux = RedHat Linux box, GNU gcc, OMPI, FFTW

    SHELL = /bin/sh

     # System-specific settings

    CC = /home/ram/openmpi/prefix/bin/mpicc
    CCFLAGS=-g -O -I/home/ram/fftw/prefix/include -DFFT_FFTW -DOMPI_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX
    DEPFLAGS =  -M
    LINK  = /home/ram/openmpi/prefix/bin/mpicc
    LINKFLAGS  =  -O -L/home/ram/openmpi/prefix/lib -L/home/ram/fftw/prefix/lib
    USRLIB =  -lfftw -lmpi
   SYSLIB =  -lpthread -lstdc++
    ARCHIVE =  ar
   ARFLAGS = -rc
    SIZE  =  size
    5.    cd .. and perform “make linux”
    6.export LD_LIBRARY_PATH=/home/ram/openmpi-1.3.3/prefix/lib
Successful configuration & installation does generate an
 executable called “lmp_linux”, check it's library dependency by doing
 “ldd lmp_linux”, every link to the library should be present. If any
 error happens, export the path of openmpi/prefix/lib as “export
 LD_LIBRARY_PATH=/home/ram/openmpi/prefix/lib” in the same console
 where you are performing “make linux” command


Ram Chand
PhD Scholar