[lammps-users] problem installing lammps


    My name is Pierre-Antoine Geslin and I am studying Materials Science in France. I would like to install lammps on my PC to learn molecular dynamics and run some simulations. The problem is I am not so comfortable with Makefiles and I have difficulties to install lammps. I work on Ubuntu 9.04. and here is my Make file for the moment :

# linux = RedHat Linux box, Intel icc, MPICH2, FFTW

SHELL = /bin/sh

# System-specific settings

CC = gcc
LINK = gcc
USRLIB = -lfftw -lmpich
SYSLIB = -lpthread -lstdc++
SIZE = size

I have already changed the compiler to gcc because I did not want to spend a lot of time installing icc. I hope icc is not essential to compile LAMMPS...

Now I have this error appearing :

    make[1]: entering directory « /mnt/Media/StagePologne/PROGRAMs/Simulations/lammps-14Jul09/src/Obj_linux »
    Makefile:40: angle_charmm.d: No such file or directory
    Makefile:40: angle_cosine.d: No such file or directory

... (and so on for other .d files)

    Makefile:40: verlet.d: No such file or directory
    Makefile:40: write_restart.d: No such file or directory
    gcc -O -DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK -M write_restart.cpp > write_restart.d
    write_restart.cpp:14:17: erreur: mpi.h : Aucun fichier ou dossier de ce type
    make[1]: *** [write_restart.d] Erreur 1
    make[1]: exiting directory « /mnt/Media/StagePologne/PROGRAMs/Simulations/lammps-14Jul09/src/Obj_linux »
    make: *** [linux] Erreur 2

I do not understand this error, knowing that a file name "mpi.h" is in the directory STUBS... Do I have to move this mpi.h file to the current directory?

    Thanking you in advance for your time and your answers,

         Pierre-Antoine Geslin

The first line of your Makefile says it is for when you have MPICH installed.
You apparenently don/t. Hence it can't find mpi.h. If you want it
to use STUBS/mpi.h, which is a dummy MPI lib (see the doc pages
on building LAMMPS), then your Makefile has to tell it to. Look for
a Makefile that has the word STUBS in it.