- Description
- LAMMPS, or "Large Scale Atomic/Molecular Massively Parallel Simulator" is a highly parallelized classical MD package capable of simulating atoms, biomolecules, polymers, and solids.
- Modulefile
lammps- Documentation
- LAMMPS homepage
- Packages
-
- LAMMPS 1Jul13 is built with all packages that come with it, except for the following:
GPU, USER-CUDA
- LAMMPS 31Mar2017 is built with all packages that come with it, except for the following:
GPU, KIM, KOKKOS, MSCG, USER-H5MD, USER-NC-DUMP, USER-OMP, USER-QUIP, USER-SMD, USER-VTK
- Usage
- Here is an example of a submission script:
#$ -cwd
#$ -l h_rt=01:00:00
#$ -pe ompi* 4
module purge
module load intel openmpi/intel/1.4 lammps/31Mar2017
mpirun lammps < in.file