171 lines
5.5 KiB
Plaintext
171 lines
5.5 KiB
Plaintext
"Higher level section"_Install.html - "LAMMPS WWW Site"_lws - "LAMMPS
|
|
Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
|
|
:link(lws,http://lammps.sandia.gov)
|
|
:link(ld,Manual.html)
|
|
:link(lc,Commands_all.html)
|
|
|
|
:line
|
|
|
|
Download an executable for Linux :h3
|
|
|
|
Binaries are available for different versions of Linux:
|
|
|
|
"Pre-built Ubuntu Linux executables"_#ubuntu
|
|
"Pre-built Fedora Linux executables"_#fedora
|
|
"Pre-built EPEL Linux executables (RHEL, CentOS)"_#epel
|
|
"Pre-built OpenSuse Linux executables"_#opensuse
|
|
"Pre-built Gentoo Linux executable"_#gentoo :all(b)
|
|
|
|
:line
|
|
|
|
Pre-built Ubuntu Linux executables :h4,link(ubuntu)
|
|
|
|
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 version of LAMMPS by simply updating your
|
|
operating system.
|
|
|
|
To install the appropriate personal-package archive (PPA), do the
|
|
following once:
|
|
|
|
sudo add-apt-repository ppa:gladky-anton/lammps
|
|
sudo apt-get update :pre
|
|
|
|
To install LAMMPS do the following once:
|
|
|
|
sudo apt-get install lammps-daily :pre
|
|
|
|
This downloads an executable named "lmp_daily" to your box, which
|
|
can then be used in the usual way to run input scripts:
|
|
|
|
lmp_daily -in in.lj :pre
|
|
|
|
To update LAMMPS to the most current version, do the following:
|
|
|
|
sudo apt-get update :pre
|
|
|
|
which will also update other packages on your system.
|
|
|
|
To get a copy of the current documentation and examples:
|
|
|
|
sudo apt-get install lammps-daily-doc :pre
|
|
|
|
which will download the doc files in
|
|
/usr/share/doc/lammps-daily-doc/doc and example problems in
|
|
/usr/share/doc/lammps-doc/examples.
|
|
|
|
Note that you may still wish to download the tarball to get potential
|
|
files and auxiliary tools.
|
|
|
|
To un-install LAMMPS, do the following:
|
|
|
|
sudo apt-get remove lammps-daily :pre
|
|
|
|
Note that the lammps-daily executable is built with the following
|
|
sequence of make commands, as if you had done the same with the
|
|
unpacked tarball files in the src directory:
|
|
|
|
make yes-all; make no-lib; make openmpi
|
|
|
|
Thus it builds with FFTW3 and OpenMPI.
|
|
|
|
Thanks to Anton Gladky (gladky.anton at gmail.com) for setting up this
|
|
Ubuntu package capability.
|
|
|
|
:line
|
|
|
|
Pre-built Fedora Linux executables :h4,link(fedora)
|
|
|
|
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} in all 3 cases.
|
|
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 is 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 :pre
|
|
|
|
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.
|
|
|
|
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.
|
|
|
|
:line
|
|
|
|
Pre-built EPEL Linux executable :h4,link(epel)
|
|
|
|
Pre-built LAMMPS packages for stable releases are available
|
|
in the "Extra Packages for Enterprise Linux (EPEL) repository"_https://fedoraproject.org/wiki/EPEL
|
|
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.
|
|
|
|
:line
|
|
|
|
Pre-built OpenSuse Linux executable :h4,link(opensuse)
|
|
|
|
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 :pre
|
|
|
|
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:
|
|
|
|
mpirun -np 2 lmp -in in.lj :pre
|
|
|
|
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 OpenSuse.
|
|
|
|
:line
|
|
|
|
Pre-built Gentoo Linux executable :h4,link(gentoo)
|
|
|
|
LAMMPS is part of Gentoo's main package tree and can be installed by
|
|
typing:
|
|
|
|
% emerge --ask lammps :pre
|
|
|
|
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
|
|
|
|
% equery uses lammps :pre
|
|
|
|
for details.
|
|
|
|
Thanks to Nicolas Bock and Christoph Junghans (LANL) for setting up
|
|
this Gentoo capability.
|