Difference between revisions of "LAMMPS"
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| + | __NOTOC__ | ||
| + | __NOEDITSECTION__ | ||
| + | [[Category:Software]][[Category:Molecular Dynamics]] | ||
| + | {|<!--Main settings - REQUIRED--> | ||
| + | |{{#vardefine:app|DOCK}} | ||
| + | |{{#vardefine:url|http://lammps.sandia.gov}} | ||
| + | |{{#vardefine:exe|}} <!--Present manual instructions for running the software --> | ||
| + | |{{#vardefine:conf|}} <!--Enable config wiki page link - {{#vardefine:conf|1}} = ON/conf|}} = OFF--> | ||
| + | |{{#vardefine:pbs|1}} <!--Enable PBS script wiki page link--> | ||
| + | |{{#vardefine:policy|}} <!--Enable policy section --> | ||
| + | |{{#vardefine:testing|}} <!--Enable performance testing/profiling section --> | ||
| + | |{{#vardefine:faq|}} <!--Enable FAQ section --> | ||
| + | |{{#vardefine:citation|}} <!--Enable Reference/Citation section --> | ||
| + | |} | ||
| + | <!-- ######## Template Body ######## --> | ||
| + | <!--Description--> | ||
| + | {{#if: {{#var: url}}| | ||
| + | {{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | ||
| + | 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. | ||
| + | |||
| + | <!--Modules--> | ||
| + | ==Required Modules== | ||
| + | [[Modules|modules documentation]] | ||
| + | ===Serial=== | ||
| + | *intel | ||
| + | *lammps | ||
| + | |||
| + | ===Parallel (MPI)=== | ||
| + | *intel | ||
| + | *openmpi | ||
| + | *lammps | ||
| + | |||
| + | ==System Variables== | ||
| + | * HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory | ||
| + | * HPC_LAMMPS_BIN - executable directory | ||
| + | * HPC_LAMMPS_LIB - library directory | ||
| + | <!--Additional--> | ||
| + | {{#if: {{#var: exe}}|==Additional Information== | ||
| + | WRITE INSTRUCTIONS ON RUNNING THE ACTUAL BINARY|}} | ||
| + | {{#if: {{#var: conf}}|==Configuration== | ||
| + | See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details.|}} | ||
| + | {{#if: {{#var: pbs}}|==PBS Script Examples== | ||
| + | See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}} | ||
| + | {{#if: {{#var: policy}}|==Usage Policy== | ||
| + | WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)|}} | ||
| + | {{#if: {{#var: testing}}|==Performance== | ||
| + | WRITE PERFORMANCE TESTING RESULTS HERE|}} | ||
| + | {{#if: {{#var: faq}}|==FAQ== | ||
| + | *'''Q:''' **'''A:'''|}} | ||
| + | {{#if: {{#var: citation}}|==Citation== | ||
| + | If you publish research that uses {{{app}}} you have to cite it as follows: | ||
| + | WRITE CITATION HERE | ||
| + | |}} | ||
Revision as of 21:18, 6 November 2012
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
- lammps
Parallel (MPI)
- intel
- openmpi
- lammps
System Variables
- HPC_{{#uppercase:DOCK}}_DIR - installation directory
- HPC_LAMMPS_BIN - executable directory
- HPC_LAMMPS_LIB - library directory
PBS Script Examples
See the LAMMPS_PBS page for DOCK PBS script examples.