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 | notes |
|---|---|---|
| 3Mar20 | lammps/20200303 | |
| 3Mar20 | lammps/20200303-anj6 | modified potential for ANJ6 group |
| 29Oct20 | lammps/20201029 |
Required modules
- CPU version
- intel/20.0.3
- mvapich2/2.3.4 OR mpich/3.3.2
- GPU version
- intel/19.0.3
- cuda/10.2.89
- mvapich2/2.3.4 OR mpich/3.3.2
| Code Block | ||
|---|---|---|
| ||
srun $(which lmp) -in <input file> -log <output file> -sc none -sf gpu -pk gpu <# of gpus> |
Links
