《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