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