Contents


Deprecated: please see new documentation site.



Introduction

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.

Version and availability

Version "21 May 2008" is available on all LONI IBM p575 clusters.

Usage

To run LAMMPS through LoadLeveler, you need a script like the one below. In this example, LAMMPS runs with 8 processors and the input file is in.flow.couette that can be found in the examples directory.

#! /bin/ksh
#@ account_no = <your_allocation>
#@ job_type = parallel
#@ input = /dev/null
#@ output = lammps_couette.out
#@ error = lammps_couette.err
#@ initialdir = .
#@ node = 1
#@ tasks_per_node = 8 
#@ class = checkpt
#@ network.LAPI = sn_single,shared,US,HIGH
#@ node_usage = not_shared
#@ requirements = (Arch == "Power5") 
#@ wall_clock_limit =  4:00:00
#@ queue
 
/usr/local/packages/lammps/bin/lmp_power5 < in.flow.couette

Then submit it to run (assuming that the script above is named runlammps.ll)

llsubmit runlammps.ll

References

LAMMPS documentation


Users may direct questions to sys-help@loni.org.

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