LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using a variety of force fields and boundary conditions.
Usage
Add module: module load lammp/14may16
Dependent modules loaded: fftw, hdf5, mvapich2 and intel
Usage: srun $(which lammps) -in <input file> -log <output file> -sc none -sf gpu -pk gpu <# of gpus>
...
| Version | module name | notes |
|---|---|---|
| 3Mar20 | lammps/20200303 | |
| 3Mar20 | lammps/20200303-anj6 | modified potential for ANJ6 group |
| 29Oct20 | lammps/20201029 | |
| 10Mar21 | lammps/20210310 | |
| 10Mar21 | lammps/20210310-cuda-11.6.0 | gpu enabled |
| 19May17 | lammps/19may17-qmdff | use with QMDFF |
Required modules
- intel/20.0.3
- mvapich2/2.3.4 OR mpich/3.3.2
- For GPU version
- cuda/11.6.0
| Code Block | ||
|---|---|---|
| ||
srun $(which lmp) -in <input file> -log <output file> -sc none -sf gpu -pk gpu <# of gpus> |
Links
