LAMMPS

LAMMPS Web page
LAMMPS Documentation

Access

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

Running

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)
cd $PBS_O_WORKDIR

module load lammps

# Run LAMMPS
aprun -n 3072 lmp_xc30 -in in.rhodo > rhodopsin.out

Compiling

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

/usr/local/packages/lammps/install_instructions/lammps_install_archer_17Nov2016_withshared.txt

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:

/usr/local/packages/lammps/install_instructions/lammps_install_archer_7Dec2015.txt

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