LAMMPS

module avail lammps/

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems.

Usage

Tip no. 1

Lammps does not work on the oldest clusters. Please specify an option cpu_flag=avx2 in the qsub command. This option will exclude incompatible nodes.

Tip no. 2

There is a significant difference in computing speed of the program between Intel and AMD machine architecture. It runs better on Intel.

Tip no. 3

The lammps binary includes many compiled parts. You can get their list by issuing command

lmp -h