287 lines
9.4 KiB
ReStructuredText
287 lines
9.4 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 static Linux x86_64 executables <static>`
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- :ref:`Pre-built Ubuntu and Debian 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 how they configure and build their
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packages and when they update them. They may only provide packages
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for stable release versions and not always update the packages in a
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timely fashion after a new LAMMPS release is made.
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----------
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.. _static:
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Pre-built static Linux x86_64 executables
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^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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Pre-built LAMMPS executables for Linux, that are statically linked and
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compiled for 64-bit x86 CPUs (x86_64 or AMD64) are available for download
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at `https://download.lammps.org/static/ <https://download.lammps.org/static/>`_.
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Because of that static linkage (and unlike the Linux distribution specific
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packages listed below), they do not depend on any installed software and
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thus should run on *any* 64-bit x86 machine with *any* Linux version.
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These executable include most of the available packages and multi-thread
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parallelization (via INTEL, KOKKOS, or OPENMP package). They are
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**not** compatible with MPI. Several of the LAMMPS tools executables
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(e.g. ``msi2lmp``) are included as well. Because of the static linkage,
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there is no ``liblammps.so`` library file and thus also the LAMMPS
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python module, which depends on it, is not included.
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The compressed tar archives available for download have names following
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the pattern ``lammps-linux-x86_64-<version>.tar.gz`` and will all unpack
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into a ``lammps-static`` folder. The executables are then in the
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``lammps-static/bin/`` folder. Since they do not depend on any other
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software, they may be freely moved or copied around.
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----------
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.. _ubuntu:
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Pre-built Ubuntu and Debian 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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and Debian 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 (mostly)
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up-to-date with the current stable version of LAMMPS by simply updating
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your 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. For example, the LAMMPS binary in this package is
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built with the :ref:`KIM package <kim>` enabled, which results in the
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above command also installing the ``kim-api`` binaries when LAMMPS is
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installed, unless they were installed already. In order to use
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potentials from `openkim.org <openkim_>`_, you can also install the
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``openkim-models`` 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 <https://openkim.org/doc/usage/obtaining-models/#installing_api>`_
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to download and install individual models.
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This LAMMPS executable can then be used in the usual way to run input
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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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This will also update other packages on your system.
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To uninstall 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
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<https://packages.fedoraproject.org/pkgs/lammps/>`_ are available in the
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Fedora Linux distribution since 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 as 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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.. _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://docs.fedoraproject.org/en-US/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``. 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
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<https://packages.gentoo.org/packages/sci-physics/lammps>`_ and can be
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installed by 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 code is downloaded and the package is
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then compiled and installed on your machine.
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Certain LAMMPS packages can be enabled 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
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<https://aur.archlinux.org/packages/lammps>`_, `lammps-beta
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<https://aur.archlinux.org/packages/lammps>`_ and `lammps-git
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<https://aur.archlinux.org/packages/lammps>`_. They respectively
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package the stable, feature, 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 LAMMPS, you may repeat the above, or change into the cloned
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directory, and execute the following, after which, if there are any
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changes, you may 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 code
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and then build and install the package on your machine.
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