LAMMPS is a classical molecular dynamics code, which stands for Large-scale Atomic/Molecular Massively Parallel Simulator. It has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the mesoscale or continuum levels.
A sample LAMMPS submission script is as follows:
#!/bin/csh #$ -M email@example.com # Email address for job notification #$ -m abe # Send mail when job begins, ends and aborts #$ -pe mpi-24 24 # Specify parallel environment and legal core size #$ -q long # Specify queue #$ -N job_name # Specify job name module load lammps # Required modules mpiexec -n $NSLOTS lmp_linux < in.dat
Visit the official website: LAMMPS