Download an executable for Linux -------------------------------- Binaries are available for different versions of Linux: | :ref:`Pre-built Ubuntu Linux executables ` | :ref:`Pre-built Fedora Linux executables ` | :ref:`Pre-built EPEL Linux executables (RHEL, CentOS) ` | :ref:`Pre-built OpenSuse Linux executables ` | :ref:`Gentoo Linux executable ` | :ref:`Arch Linux build-script ` | ---------- .. _ubuntu: 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: .. code-block:: bash $ 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: .. code-block:: bash $ 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: .. code-block:: bash $ lmp_stable -in in.lj To update LAMMPS to the most current stable version, do the following: .. code-block:: bash $ sudo apt-get update which will also update other packages on your system. To get a copy of the current documentation and examples: .. code-block:: bash $ 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: .. code-block:: bash $ 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 :doc:`pair_coeff ` command). The ``lmp_stable`` binary is built with the :ref:`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 .. code-block:: bash $ sudo apt-get install openkim-models To un-install LAMMPS, do the following: .. code-block:: bash $ 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. ---------- .. _fedora: 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: .. code-block:: bash $ 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 :ref:`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 .. code-block:: bash $ 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. .. _openkim: https://openkim.org ---------- .. _epel: 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. ---------- .. _opensuse: 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: .. code-block:: bash $ 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: .. code-block:: bash $ 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 :ref:`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 .. code-block:: bash $ zypper install openkim-models Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse. ---------- .. _gentoo: Gentoo Linux executable ^^^^^^^^^^^^^^^^^^^^^^^ LAMMPS is part of Gentoo's main package tree and can be installed by typing: .. code-block:: bash % 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 .. code-block:: bash % equery uses lammps for details. Thanks to Nicolas Bock and Christoph Junghans (LANL) for setting up this Gentoo capability. ---------- .. _arch: 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. .. code-block:: bash $ 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. .. code-block:: bash $ 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.