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
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

intel/20.0.3
mvapich2/2.3.4 OR mpich/3.3.2
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

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