LAMMPS

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

modules documentation

Serial

intel
lammps

Parallel (MPI)

intel
openmpi
lammps

System Variables

HPC_{{#uppercase:LAMMPS}}_DIR - installation directory
HPC_LAMMPS_BIN - executable directory
HPC_LAMMPS_LIB - library directory

Additional Information

Building a LAMMPS binary

PBS Script Examples

See the LAMMPS_PBS page for LAMMPS PBS script examples.