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 version of LAMMPS by simply updating your operating system.

To install the appropriate personal-package archive (PPA), do the following once:

sudo add-apt-repository ppa:gladky-anton/lammps
sudo apt-get update

To install LAMMPS do the following once:

sudo apt-get install lammps-daily

This downloads an executable named “lmp_daily” to your box, which can then be used in the usual way to run input scripts:

lmp_daily -in in.lj

To update LAMMPS to the most current 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-daily-doc

which will download the doc files in /usr/share/doc/lammps-daily-doc/doc and example problems in /usr/share/doc/lammps-doc/examples.

Note that you may still wish to download the tarball to get potential files and auxiliary tools.

To un-install LAMMPS, do the following:

sudo apt-get remove lammps-daily

Note that the lammps-daily executable is built with the following sequence of make commands, as if you had done the same with the unpacked tarball files in the src directory:

make yes-all; make no-lib; make openmpi

Thus it builds with FFTW3 and OpenMPI.

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 in all 3 cases. 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 is 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.

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 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.

Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse.


2.1.5. Pre-built 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.