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 11th Nov 2013 version of LAMMPS is loaded. More recent versions of LAMMPS are also installed on ARCHER. The input file format changed in 2014 and therefore we have left the older version as the default so as not impact on any users running this version. The most recent is the 7th December 2015 version which can be added to your environment with:
module load lammps/lammps-7Dec15
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
Full compilation instructions for compiling LAMMPS on ARCHER can be found on ARCHER at:
The above file gives compilation instructions for the 11th Nov 2013 version of LAMMPS. The instructions for compiling the most recent version of LAMMPS 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