LAMMPS
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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
- lammps
Parallel (MPI)
- intel
- openmpi
- lammps
System Variables
- HPC_{{#uppercase:DOCK}}_DIR - installation directory
- HPC_LAMMPS_BIN - executable directory
- HPC_LAMMPS_LIB - library directory
PBS Script Examples
See the LAMMPS_PBS page for DOCK PBS script examples.