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High Performance Software




LAMMPS, Large-scale Atomic/Molecular Massively Parallel Simulator, is a classical molecular dynamics (MD) code created for simulating molecular and atomic systems such as proteins in solution, liquid-crystals, polymers, zeolites, or simple Lenard-Jonesium. LAMMPS was originally developed as part of a 5-way DOE-sponsored CRADA collaboration between 3 industrial partners (Cray Research, Bristol-Myers Squibb, and Dupont) and 2 DoE laboratories (Sandia and Livermore). The current version of LAMMPS includes following features:

  • parallelism via a spatial-decomposition algorithm
  • short-range pairwise Lennard-Jones and Coulombic interactions
  • long-range Coulombic interactions via Ewald or PPPM (particle-mesh Ewald)
  • harmonic molecular potentials (bond, angle, torsion, improper)
  • class II (cross-term) molecular potentials
  • NVE, NVT, NPT dynamics
  • constraints on atoms or groups of atoms, including SHAKE
  • rRESPA long-timescale integrator
  • energy minimizer (Hessian-free truncated Newton method)


submit_lammps [Job_name]
lammps_tool file1 [file2 ...] file (command scripts) and Job_name.dat file (data file) will be needed to run jobs. The results are installed in Job_name.log file.


For information on supported platforms, versions and licenses, please check the AFRL DSRC Software Page: