LAMMPS-ICMS RPM Repository

This repository is hosting pre-compiled RPM packages of the LAMMPS molecular dynamics simulation software package. The binaries are built using the LAMMPS-ICMS branch git repository. The packages are configured to depend only on packages that are part of the respective distributions, so dependencies should be resolved automatically when using yum to install the packages. The LAMMPS binaries contain all optional packages included in the source distribution except: GPU, KIM, KOKKOS, REAX, USER-CUDA, USER-INTEL, USER-H5MD, and USER-QUIP since those depend on libraries that do not exist as regular RPM packages across all supported distributions and/or where the license is incompatible with including them in a binary distribution like this one. In addition the Fortran variant of ReaxFF support (REAX package) has been omitted, since this has long been superseded by the C/C++ implementation in the USER-REAXC package. The USER-REAXC code has been proven to produce results consistent with the Fortran version and to be faster and more flexible. In addition, the serial and python packages do not include the MPIIO and USER-LB packages, since those depend on MPI-IO functions which are not available with the serial MPI stub library in LAMMPS.


Looking for pre-compiled Windows binaries? They are just a mouse click away.

The LAMMPS distribution is split into multiple sub-packages and you only need to install the ones that you need. Available sub-packages are:

lammps
Non-MPI LAMMPS executable compiled multi-threading support via OpenMP. The name of the executable is: lmp_g++.
lammps-openmpi
LAMMPS executable compiled with OpenMPI and multi-threading via OpenMP. The name of the executable is: lmp_g++. Switching between the serial and parallel executable is done via loading the openmpi environment module using the module load and module unload commands
lammps-mpich or lammps-mpich2
LAMMPS executable compiled with MPICH3 or MPICH2 and multi-threading via OpenMP. The name of the executable is: lmp_g++. Switching between the serial and parallel executable is done via loading the MPICH or MPICH2 environment module using the module load and module unload commands
lammps-python
Non-MPI LAMMPS shared library and Python wrapper compiled with OpenMP multi-threading. Use in your python scripts as lammps module.
lammps-common
Contains a few bundled tools (restart2data, binary2txt, msi2lmp, and chain.x), and bundled potential files in /usr/share/lammps/potentials as well as support files for msi2lmp in /usr/share/lammps/frc_files. It also sets up environment variables, so that those files can be automatically be found, if referenced without a path, without having to copy them somewhere.
This package is required if one or more of the four previous packages are installed.
lammps-doc
Contains the LAMMPS manual and additional documentation in PDF format. It also contains the benchmark and example inputs in /usr/share/lammps/bench /usr/share/lammps/examples, respectively.

 >  Proceed to the Installation and Configuration Instructions.

Available Repositories

Binary RPMs are currently provided for up-to-date versions of Red Hat Enterprise Linux or CentOS (version 6.6 or 7.1 at the time of this writing), Fedora (versions 19, 20, 21, 22, and 23 at the time of this writing) and OpenSuSE (versions 12.3, 13.1, 13.2, and 42.1 as of this writing) for 32-bit (i386/i586 only for versions that still support it, i.e. 12.3 and 13.1) and 64-bit (x86_64) Intel/AMD x86 CPU versions. RPM packages for older distributions may still be available, but will not be updated and thus it is strongly recommended to upgrade the installation. Binaries for additional distributions and versions may be added based on demand and available resources. The packages are provided without warranty and support. If you notice any problems or would like to see binaries for other distributions or versions or platforms made available, you can contact Axel Kohlmeyer and we can try to find a solution.


Other RPM-based Distributions

There is a huge number of Linux distributions on a large variety of hardware around and it is impossible to provide binaries for all of them, even if they do use the RPM package format. For those distributions, you can download a source RPM from below and try a custom RPM build after installing the necessary packages required for building the binary RPM via the command:

rpmbuild --rebuild <name of the source rpm file>.

If your distribution is not simply a different version of the ones listed above, chances are, that some additional tweaks to the lammps.spec file are required. You can contact Axel Kohlmeyer to see, if there is a (simple) solution. But very likely you will be better off following the generic compilation instructions in the LAMMPS manual.


Non-RPM-based Distributions

For Ubuntu and similar distributions based on the Debian packaging system, you can use the LAMMPS daily build repository set up by Anton Gladky. Instructions for accessing it are on the LAMMPS Download page.

For Gentoo Linux LAMMPS has been integrated by Nicolas Bock and Christoph Junghans into the portage system and LAMMPS can be configured and installed using the emerge command. Basic instructions are on the LAMMPS Download page.


Axel Kohlmeyer
Last modified: Mon Nov 23 17:14:10 EST 2015