1. NEEP 541 Kalypso Tutorial Fall 2002 Jake Blanchard

2. Outline Kalypso Tutorial Process Input files Running kalypso Running winnow

3. Tutorial Files Sample problem: 500 eV Ar inelastic collisions on Cu (343 atoms) Normal incidence, 0.1 angstrom impact parameter Plot trajectories for atoms above 2 eV after 100 fs Input files come with Kalypso distribution

4. Process Create copper.trg, copper.prj, copper.run, copper.mdl, copper.imp, copper.inl Select Target|New target|Face-centred cubic|[100] surface Element: Cu Lattice constant: 3.6147 Atomic number: 29 Atomic mass: 63.546 x-width: 3 x-origin: 0.0 y-width: 3 y-origin: 0.0 z-depth: 7 z-origin: 0.0 Flags: 0

5. Tutorial Projectile file (Ar, 0.5 keV, Z = 18, mass = 39.948, Flags = 0) Run file Select Run|New run from the menu Sampling frequency: check the 'periodic' box, and enter '10' for the period. Leave the 'At termination of each run' box unchecked. This will provide a 'snapshot' of the system after every 10 timesteps during the simulation. Output dynamical variables info for...: Check the box KE > 10 eV. Ion incident angles: Use the default settings (polar = 90º, azimuthal = 0º). Periodic and misc. parameters: Set the following values: Initial timestep = 2.0E-16 s; Neighbour update =10 timesteps; Termination time (min.) = 0.0 fs; Termination time (max.) = 100 fs; Maximum number of partners = 50.

6. Model File

8. Impact File

9. Running Start Kalypso File | Specify input files File | Specify output files Options | Simulation and then choose inelastic model File | Run dynvars.snk file is created

10. Winnow Process | Filter option [ke/ep > 2.0]