LAMMPS
Revision as of 20:11, 8 August 2016 by Sharath1231 (talk | contribs)
Description
LAMMPS , Large-scale Atomic/Molecular Massively Parallel Simulator, is a molecular dynamic simulator that models an ensemble of particles in liquid, solid, or gaseous state. It is a open source software, written in C++ and developed at Sandia laboratory. It can be used to model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using various force fields and boundary conditions.
Required Modules
Serial
- intel/2016.0.109
- lammps
Parallel (MPI)
- intel/2016.0.109
- openmpi
- lammps
GPU (MPI)
- intel/2016.0.109
- openmpi
- cuda/8.0
- lammps/30Jul16-cuda
$ module load intel/2016.0.109 openmpi cuda/8.0 lammps/30Jul16-cuda
System Variables
- HPC_{{#uppercase:LAMMPS}}_DIR - installation directory
- HPC_LAMMPS_BIN - executable directory
- HPC_LAMMPS_LIB - library directory
Additional Information
SLURM Script Examples
See the LAMMPS_SLURM page for LAMMPS SLURM script examples.