Difference between revisions of "LAMMPS"
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*lammps | *lammps | ||
| + | ===GPU (MPI)=== | ||
| + | *intel/2016.0.109 | ||
| + | *openmpi | ||
| + | *cuda/8.0 | ||
| + | *lammps/30Jul16-cuda | ||
| + | <pre> | ||
| + | $ module load intel/2016.0.109 openmpi cuda/8.0 lammps/30Jul16-cuda | ||
| + | </pre> | ||
==System Variables== | ==System Variables== | ||
* HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory | * HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory | ||
Revision as of 20:00, 8 August 2016
Description
LAMMPS , Large-scale Atomic/Molecular Massively Parallel Simulator, is a molecular dynamic simulator that models an ensemble of particles in liquid, solid, or gaseous state. It is a open source software, written in C++ and developed at Sandia laboratory. It can be used to model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using various force fields and boundary conditions.
Required Modules
Serial
- intel/2016.0.109
- lammps
Parallel (MPI)
- intel/2016.0.109
- openmpi
- lammps
GPU (MPI)
- intel/2016.0.109
- openmpi
- cuda/8.0
- lammps/30Jul16-cuda
$ module load intel/2016.0.109 openmpi cuda/8.0 lammps/30Jul16-cuda
System Variables
- HPC_{{#uppercase:LAMMPS}}_DIR - installation directory
- HPC_LAMMPS_BIN - executable directory
- HPC_LAMMPS_LIB - library directory
Additional Information
PBS Script Examples
See the LAMMPS_PBS page for LAMMPS PBS script examples.