2.1. Download an executable for Linux¶
Binaries are available for different versions of Linux:
2.1.1. Pre-built Ubuntu Linux executables¶
A pre-built LAMMPS executable suitable for running on the latest
Ubuntu Linux versions, can be downloaded as a Debian package. This
allows you to install LAMMPS with a single command, and stay
up-to-date with the current stable version of LAMMPS by simply updating
your operating system. Please note, that the repository below offers
two LAMMPS packages, lammps-daily and lammps-stable. The
LAMMPS developers recommend to use the lammps-stable package for
any production simulations. The lammps-daily package is built
from the LAMMPS development sources, and those versions may have known
issues and bugs when new features are added and the software has not
undergone full release testing.
To install the appropriate personal-package archives (PPAs), do the following once:
$ sudo add-apt-repository ppa:gladky-anton/lammps
$ sudo add-apt-repository ppa:openkim/latest
$ sudo apt-get update
To install LAMMPS do the following once:
$ sudo apt-get install lammps-stable
This downloads an executable named lmp_stable to your box, which
can then be used in the usual way to run input scripts:
$ lmp_stable -in in.lj
To update LAMMPS to the most current stable version, do the following:
$ sudo apt-get update
which will also update other packages on your system.
To get a copy of the current documentation and examples:
$ sudo apt-get install lammps-stable-doc
which will download the doc files in
/usr/share/doc/lammps-stable-doc/doc and example problems in
/usr/share/doc/lammps-doc/examples.
To get a copy of the current potentials files:
$ sudo apt-get install lammps-stable-data
which will download the potentials files to
/usr/share/lammps-stable/potentials. The lmp_stable binary is
hard-coded to look for potential files in this directory (it does not
use the LAMMPS_POTENTIALS environment variable, as described
in pair_coeff command).
The lmp_stable binary is built with the KIM package which
results in the above command also installing the kim-api binaries when LAMMPS
is installed. In order to use potentials from openkim.org, you
can install the openkim-models package
$ sudo apt-get install openkim-models
To un-install LAMMPS, do the following:
$ sudo apt-get remove lammps-stable
Please use lmp_stable -help to see which compilation options, packages,
and styles are included in the binary.
Thanks to Anton Gladky (gladky.anton at gmail.com) for setting up this Ubuntu package capability.
2.1.2. Pre-built Fedora Linux executables¶
Pre-built LAMMPS packages for stable releases are available
in the Fedora Linux distribution as of version 28. The packages
can be installed via the dnf package manager. There are 3 basic
varieties (lammps = no MPI, lammps-mpich = MPICH MPI library,
lammps-openmpi = OpenMPI MPI library) and for each support for
linking to the C library interface (lammps-devel, lammps-mpich-devel,
lammps-openmpi-devel), the header for compiling programs using
the C library interface (lammps-headers), and the LAMMPS python
module for Python 3. All packages can be installed at the same
time and the name of the LAMMPS executable is lmp and lmp_openmpi
or lmp_mpich respectively. By default, lmp will refer to the
serial executable, unless one of the MPI environment modules is loaded
(module load mpi/mpich-x86_64 or module load mpi/openmpi-x86_64).
Then the corresponding parallel LAMMPS executable can be used.
The same mechanism applies when loading the LAMMPS python module.
To install LAMMPS with OpenMPI and run an input in.lj with 2 CPUs do:
$ dnf install lammps-openmpi
$ module load mpi/openmpi-x86_64
$ mpirun -np 2 lmp -in in.lj
The dnf install command is needed only once. In case of a new LAMMPS
stable release, dnf update will automatically update to the newer
version as soon at the RPM files are built and uploaded to the download
mirrors. The module load command is needed once per (shell) session
or shell terminal instance, unless it is automatically loaded from the
shell profile.
The LAMMPS binary is built with the KIM package which results in the above command also installing the kim-api binaries when LAMMPS is installed. In order to use potentials from openkim.org, you can install the openkim-models package
$ dnf install openkim-models
Please use lmp -help to see which compilation options, packages,
and styles are included in the binary.
Thanks to Christoph Junghans (LANL) for making LAMMPS available in Fedora.
2.1.3. Pre-built EPEL Linux executable¶
Pre-built LAMMPS (and KIM) packages for stable releases are available
in the Extra Packages for Enterprise Linux (EPEL) repository
for use with Red Hat Enterprise Linux (RHEL) or CentOS version 7.x
and compatible Linux distributions. Names of packages, executable,
and content are the same as described above for Fedora Linux.
But RHEL/CentOS 7.x uses the yum package manager instead of dnf
in Fedora 28.
Please use lmp -help to see which compilation options, packages,
and styles are included in the binary.
Thanks to Christoph Junghans (LANL) for making LAMMPS available in EPEL.
2.1.4. Pre-built OpenSuse Linux executable¶
A pre-built LAMMPS package for stable releases is available in OpenSuse as of Leap 15.0. You can install the package with:
$ zypper install lammps
This includes support for OpenMPI. The name of the LAMMPS executable
is lmp. Thus to run an input in parallel on 2 CPUs you would do:
$ mpirun -np 2 lmp -in in.lj
Please use lmp -help to see which compilation options, packages,
and styles are included in the binary.
The LAMMPS binary is built with the KIM package which results in the above command also installing the kim-api binaries when LAMMPS is installed. In order to use potentials from openkim.org, you can install the openkim-models package
$ zypper install openkim-models
Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse.
2.1.5. Gentoo Linux executable¶
LAMMPS is part of Gentoo’s main package tree and can be installed by typing:
% emerge --ask lammps
Note that in Gentoo the LAMMPS source is downloaded and the package is built on the your machine.
Certain LAMMPS packages can be enable via USE flags, type
% equery uses lammps
for details.
Thanks to Nicolas Bock and Christoph Junghans (LANL) for setting up this Gentoo capability.
2.1.6. Archlinux build-script¶
LAMMPS is available via Arch’s unofficial Arch User repository (AUR). There are three scripts available, named lammps, lammps-beta and lammps-git. They respectively package the stable, patch and git releases.
To install, you will need to have the git package installed. You may use any of the above names in-place of lammps.
$ git clone https://aur.archlinux.org/lammps.git
$ cd lammps
$ makepkg -s
$ makepkg -i
To update, you may repeat the above, or change into the cloned directory, and execute the following, after which, if there are any changes, you may use makepkg as above.
$ git pull
Alternatively, you may use an AUR helper to install these packages.
Note that the AUR provides build-scripts that download the source and the build the package on your machine.