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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 how they configure and build their packages and when they update them. They may only provide packages for stable release versions and not always update the packages in a timely fashion after a new LAMMPS release is made.
2.1.1. Pre-built static Linux x86_64 executables
Pre-built LAMMPS executables for Linux, that are statically linked and compiled for 64-bit x86 CPUs (x86_64 or AMD64) are available for download at https://download.lammps.org/static/. Because of that static linkage (and unlike the Linux distribution specific packages listed below), they do not depend on any installed software and thus should run on any 64-bit x86 machine with any Linux version.
These executable include most of the available packages and multi-thread
parallelization (via INTEL, KOKKOS, or OPENMP package). They are
not compatible with MPI. Several of the LAMMPS tools executables
(e.g. msi2lmp) are included as well. Because of the static linkage,
there is no liblammps.so library file and thus also the LAMMPS
python module, which depends on it, is not included.
The compressed tar archives available for download have names following
the pattern lammps-linux-x86_64-<version>.tar.gz and will all unpack
into a lammps-static folder. The executables are then in the
lammps-static/bin/ folder. Since they do not depend on any other
software, they may be freely moved or copied around.
2.1.2. Pre-built Ubuntu and Debian Linux executables
A pre-built LAMMPS executable, suitable for running on the latest Ubuntu and Debian 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. For example, the LAMMPS binary in this package is
built with the KIM package enabled, which results in the
above command also installing the kim-api binaries when LAMMPS is
installed, unless they were installed already. 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.
This LAMMPS 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
This will also update other packages on your system.
To uninstall 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.
2.1.3. Pre-built Fedora Linux executables
Pre-built LAMMPS packages for stable releases are available in the
Fedora Linux distribution since 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 as 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.
2.1.4. 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.
2.1.5. 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. 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.
2.1.6. 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 code is downloaded and the package is then compiled and installed on your machine.
Certain LAMMPS packages can be enabled via USE flags, type
equery uses lammps
for details.
Thanks to Nicolas Bock and Christoph Junghans (LANL) for setting up this Gentoo capability.
2.1.7. 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, feature, 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 LAMMPS, 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 code and then build and install the package on your machine.