Difference between revisions of "LAMMPS"
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|{{#vardefine:exe|1}} <!--Present manual instructions for running the software --> | |{{#vardefine:exe|1}} <!--Present manual instructions for running the software --> | ||
|{{#vardefine:conf|}} <!--Enable config wiki page link - {{#vardefine:conf|1}} = ON/conf|}} = OFF--> | |{{#vardefine:conf|}} <!--Enable config wiki page link - {{#vardefine:conf|1}} = ON/conf|}} = OFF--> | ||
| − | |{{#vardefine:pbs|1}} <!--Enable | + | |{{#vardefine:pbs|}} <!--Enable PBS script wiki page link--> |
| + | |{{#vardefine:slurm|1}} <!--Enable SLURM script wiki page link--> | ||
|{{#vardefine:policy|}} <!--Enable policy section --> | |{{#vardefine:policy|}} <!--Enable policy section --> | ||
|{{#vardefine:testing|}} <!--Enable performance testing/profiling section --> | |{{#vardefine:testing|}} <!--Enable performance testing/profiling section --> | ||
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{{#if: {{#var: pbs}}|==PBS Script Examples== | {{#if: {{#var: pbs}}|==PBS Script Examples== | ||
See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}} | See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}} | ||
| + | {{#if: {{#var: slurm}}|==SLURM Script Examples== | ||
| + | See the [[{{PAGENAME}}_SLURM]] page for {{#var: app}} SLURM script examples.|}} | ||
{{#if: {{#var: policy}}|==Usage Policy== | {{#if: {{#var: policy}}|==Usage Policy== | ||
WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)|}} | WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)|}} | ||
Revision as of 20:11, 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
SLURM Script Examples
See the LAMMPS_SLURM page for LAMMPS SLURM script examples.