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《10_HandsOn-MS》.pdf
Hands On MS
Ellad B. Tadmor and Ronald E. Miller
http://ModelingM
Shanghai Jiao Tong University, Shanghai, China, July 1-5, 2013
Modeling Materials Short Course © 2012, 2013 Ellad B. Tadmor and Ronald E. Miller
Wednesday, 19 June, 13
Molecular Statics Calculations with LAMMPS
In this part of the course, you will compute the stiffness and strength of nanobeams built
entirely of atoms using molecular statics. If there is time, you will also use molecular statics to
compute some equilibrium properties of fcc Aluminum.
PRELIMINARIES
1. Set the path for lammps by entering:
export PATH=$PATH:~/Downloads/lammps-12May13/bin
2. Any file with the extension .xyz can be read by the visualization tool ovito
designed for atomistic simulations.
3. Other output files from the lammps runs can usually be read by VisIt as a
Curve2D plot.
4.Execute lammps using the following command
lmp_serial input.in
where input.in is the name of a lammps input file.
Modeling Materials Short Course © 2012, 2013 Ellad B. Tadmor and Ronald E. Miller 2
Wednesday, 19 June, 13
Ovito Basics
1. File - import data
to load any .xyz file
try ovito-example.xyz in
the MS directory
choose “multiple snapshots”
you may need to auto-assign
columns to get it to look like
this.
Modeling Materials Short Course © 2012, 2013 Ellad B. Tadmor and Ronald E. Miller 3
Wednesday, 19 June, 13
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