LAMMPS Web page
LAMMPS Documentation


LAMMPS is open source software distributed under the GNU GPL. All ARCHER users have access to the LAMMPS binaries.


To run LAMMPS you need to add the correct module to your environment:

module add lammps

will add the executable lmp_xc30 into your path.

By default the 17th Nov 2016 version of LAMMPS is loaded. Older versions of LAMMPS are also installed on ARCHER. The input file format changed in 2014 and therefore we have left the older versions installed so as not to impact any users running these version. We recommend you use the default version but if you need an older version, you can lost which versions of LAMMPS are installed with the following command:

module avail lammps

An example job submission script is shown below.

#!/bin/bash --login
#PBS -N lammps

# Select 128 nodes (maximum of 3072 cores)
#PBS -l select=128

#PBS -l walltime=00:05:00

# Replace this with your budget code
#PBS -A budget

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)

module load lammps

aprun -n 3072 lmp_xc30 -in in.rhodo > rhodopsin.out

More recent versions

More recent versions than the default 17 Nov 2016 (the latest being 11 May 2018) have been compiled with the Intel compiler. As LAMMPS comes with a large number of optional packages, we encourage users to download and compile LAMMPS themselves. This section provides a brief overview of the process on ARCHER.

Download the latest stable version using git, and select the optional package you want, e.g.:

$ git clone
$ cd lammps/src
$ make yes-asphere yes-granular

Take a copy of the XC30 Makefile from the centrally installed version:

$ cp /usr/local/packages/lammps/lammps-11May18/lammps/src/MAKE/MACHINES/Makefile.xc30 \

Ensure you are using the appropiate programming environment, and compile:

$ module swap PrgEnv-cray/5.2.82 PrgEnv-intel
$ module swap intel intel/ 
$ module load fftw
$ make xc30

Contact the helpdesk if you need assistance compiing your own version.

Default Version

The defualt version of LAMMPS (17 Nov 2016) and older version were compiled using the Gnu compiler.

Full compilation instructions for compiling can be found on ARCHER at:


The above file gives compilation instructions for the 17th Nov 2016 installation which includes the LAMMPS shared library. If you want to build a version without the shared library then the installation instructions for doing so can be found at:


Please note that as of March 2016 the default version of gcc on ARCHER became version 5.1.0. LAMMPS has been found to be unstable when built with this version and will often fail with a segmentation violation. The solution is to use an older version of gcc when building LAMMPS e.g. version 4.9.3.

module swap gcc gcc/4.9.3 

will swap from the default version of gcc to version 4.9.3

Optional packages compiled

A list of optional packages compiled:

Installed YES: package ASPHERE
Installed YES: package BODY
Installed YES: package CLASS2
Installed YES: package COLLOID
Installed YES: package COMPRESS
Installed YES: package CORESHELL
Installed YES: package DIPOLE
Installed YES: package GRANULAR
Installed YES: package KSPACE
Installed YES: package MANYBODY
Installed YES: package MC
Installed YES: package MISC
Installed YES: package MOLECULE
Installed YES: package OPT
Installed YES: package PERI
Installed YES: package QEQ
Installed YES: package REPLICA
Installed YES: package RIGID
Installed YES: package SHOCK
Installed YES: package SNAP
Installed YES: package SRD