256 lines
7.8 KiB
ReStructuredText
256 lines
7.8 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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.. note::
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If you have questions about these pre-compiled LAMMPS executables,
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you need to contact the people preparing those packages. The LAMMPS
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developers have no control over their choices of how they configure
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and build their packages and when they update them.
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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 Ubuntu
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Linux versions, can be downloaded as a Debian package. This allows you
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to install LAMMPS with a single command, and stay (mostly) up-to-date
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with the current stable version of LAMMPS by simply updating your
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operating system.
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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
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This downloads an executable named ``lmp`` to your box and multiple
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packages with supporting data, examples and libraries as well as any
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missing dependencies. This executable can then be used in the usual way
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to run input scripts:
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.. code-block:: bash
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$ lmp -in in.lj
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To update LAMMPS to the latest packaged 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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The ``lmp`` binary is built with the :ref:`KIM package <kim>` included,
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which results in the above command also installing the ``kim-api``
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binaries when LAMMPS is installed. In order to use potentials from
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`openkim.org <openkim_>`_, you can also install the ``openkim-models``
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package
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.. code-block:: bash
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$ sudo apt-get install openkim-models
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Or use the KIM-API commands to download and install individual 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
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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 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 in the
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Fedora Linux distribution as of Fedora version 28. The packages can be
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installed via the dnf package manager. There are 3 basic varieties
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(lammps = no MPI, lammps-mpich = MPICH MPI library, lammps-openmpi =
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OpenMPI MPI library) and for each support for linking to the C library
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interface (lammps-devel, lammps-mpich-devel, lammps-openmpi-devel), the
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header for compiling programs using the C library interface
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(lammps-headers), and the LAMMPS python module for Python 3. All
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packages can be installed at the same time and the name of the LAMMPS
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executable is ``lmp`` and ``lmp_openmpi`` or ``lmp_mpich`` respectively.
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By default, ``lmp`` will refer to the serial executable, unless one of
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the MPI environment modules is loaded (``module load mpi/mpich-x86_64``
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or ``module load mpi/openmpi-x86_64``). Then the corresponding parallel
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LAMMPS executable can be used. The same mechanism applies when loading
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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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.. note::
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It looks like the Arch Linux AUR repository build scripts for LAMMPS
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have not been updated since the 29 October 2020 version. You may want
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to consider installing a more current version of LAMMPS from source
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directly.
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