LAMMPS is a classical (i.e. non-quantum-mechanical) molecular dynamics (MD) code which allows users to model systems in the solid, liquid and gas phase.
The LAMMPS software is open source code and has been designed to scale over a large number of processors.
The latest (stable) version is dated March 16 2018. To get access to the latest LAMMPS package you need to load the following modules:
module load intel/2018.1.163
module load impi/2018.1.163
module load lammps/16Mar18
LAMMPS input file examples (proivided by the LAMMPS developers) are to be found in:
An example SLURM script & its corresponding input file can be found in the following directory:
The 16Mar18 version of LAMMPS has full python3 (3.6.4) support, i.e.
- LAMMPS functionality can be invoked from Python
- Python code can be inserted in LAMMPS input files.
Note that the Python environment which supports LAMMPS (anaconda3/5.1.0 including mpi4py)
becomes active as soon as the LAMMPS module is loaded.