LAMMPS

Overview

LAMMPS 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. It was designed for distributed-memory parallel computers and runs on any parallel platform that supports the MPI message-passing library or on single-processor workstations. The current version is LAMMPS 2001, which is written in mostly F90.

The current version of LAMMPS includes:

• 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)

Lammps version 2001 is available on the Origin and Altix machines.

Restrictions on Use

Due to our licence with SANDIA, user wishing to use Lammps, must first contact the CSAR helpdesk to register for use.

Set Up Procedure

Once you have registered and been added to the access control list you will be able to access Lammps using the module command, thus: module load lammps.

Running the Code

Lammps is an MPI code and should therefore be launched using the mpirun command on the Altix and Origins. For example to run the lammps code with 16 processors you would set the number of processors to 16 in the options to the bsub command and then add the following to your batch script (where ... represent any additional arguments you would pass to lammps)

Further Information

Futher information is available

• On the LAMMPS web site.