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LAMMPS

LAMMPS

Apr 28, 2022

LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using a variety of force fields and boundary conditions.

Usage

Version

module name

notes

Version

module name

notes

3Mar20

lammps/20200303



3Mar20

lammps/20200303-anj6

modified potential for ANJ6 group

29Oct20

lammps/20201029



10Mar21

lammps/20210310



10Mar21

lammps/20210310-cuda-11.6.0

gpu enabled

19May17

lammps/19may17-qmdff

use with QMDFF 

Required modules

  1. intel/20.0.3

  2. mvapich2/2.3.4 OR mpich/3.3.2

  3. For GPU version

    1. cuda/11.6.0



srun $(which lmp) -in <input file> -log <output file> -sc none -sf gpu -pk gpu <# of gpus>





Links