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Lammps

Image of molecular system built using moltemplate

LAMMPS is a open source code able to run single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. It has potentials for solid-state materials, soft matter, and coarse-grained systems. LAMMPS can be used to model atoms or as a parallel particle simulator at the atomic, meso, or continuum scale.

Using LAMMPS

  • Log into Kestrel in the Konsole or terminal prompt with ssh -Y <username>@Kestrel.boisestate.edu
  • Type createSLURMscript at the prompt

createslurmscript

  • Select option 3 for LAMMPS job creation
  • Enter the desired filename for your job (ex: lammps_job)
  • Enter the name of your SLURM job (ex: lammps_job)
  • Enter batch for the SLURM job
  • Enter the requested number of Nodes (1-32)
  • Enter the requested number of Processors per Node (2-16)
  • Enter the name of the Lammps input file you created.

NOTE: The auto-generated LAMMPS slurm script that is created needs to be in the same directory as the LAMMPS input file before submitting to sbatch or the file will not be found.

  • Type sbatch <filename> to start your job