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2.1. Download an executable for Linux

Binaries are available for different versions of Linux:

Note

If you have questions about these pre-compiled LAMMPS executables, you need to contact the people preparing those packages. The LAMMPS developers have no control over their choices of how they configure and build their packages and when they update them.


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 (mostly) up-to-date with the current stable version of LAMMPS by simply updating your operating system.

To install LAMMPS do the following once:

$ sudo apt-get install lammps

This downloads an executable named lmp to your box and multiple packages with supporting data, examples and libraries as well as any missing dependencies. This executable can then be used in the usual way to run input scripts:

$ lmp -in in.lj

To update LAMMPS to the latest packaged version, do the following:

$ sudo apt-get update

which will also update other packages on your system.

The lmp binary is built with the KIM package included, 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 also install the openkim-models package

$ sudo apt-get install openkim-models

Or use the KIM-API commands to download and install individual models. To un-install LAMMPS, do the following:

$ sudo apt-get remove lammps

Please use lmp -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 Fedora 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.

Note

It looks like the Arch Linux AUR repository build scripts for LAMMPS have not been updated since the 29 October 2020 version. You may want to consider installing a more current version of LAMMPS from source directly.