LAMMPS

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics code. LAMMPS can model an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, or granular systems using a variety of force fields and boundary conditions.

If you use LAMMPS results in your published work, please cite:

S. J. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J. Comp. Phys. 117, 1-19 (1995)

and include the URL of the LAMMPS website at http://lammps.sandia.gov.

Installed on blacklight.

Usage

Create a job script which includes commands to
1. Set up the module command.
2. Load the module command. You can see which modules are available by typing
```
module avail lammps
```
  and then load the appropriate one with
```
module load lammps
```
3. Use mpirun to run the executable.
Submit the job script with the qsub command.

Sample Batch Script

#/bin/csh #PBS -l ncpus=16 #PBS -l walltime=30:00 #PBS -j oe #PBS -q batch  cd $PBS_O_WORKDIR source /usr/share/modules/init/csh module load lammps set echo #run my executable mpirun -np 16 lmp_blacklight < in.cb-shear