LAMMPS

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Description

LAMMPS website  

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/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_LAMMPS_DIR - installation directory
  • HPC_LAMMPS_BIN - executable directory
  • HPC_LAMMPS_LIB - library directory


Job Script Examples

See the LAMMPS_Job_Scripts page for LAMMPS job script examples.