Adatom Diffusion

### Created by Eric N. Hahn ###

### ericnhahn@gmail.com ###

### Simulating adatoms ###

### Version 0.1 ###

units metal

dimension 3

boundary p p s

atom_style atomic

lattice fcc 3.614

variable cubel equal 4

variable fixer1 equal "v_cubel+2"

variable fixer2 equal "v_cubel+1.49"

region box block -${cubel} ${cubel} -${cubel} ${cubel} -${fixer1} 1 units lattice

region cbox block -${cubel} ${cubel} -${cubel} ${cubel} -${fixer1} 0 units lattice

create_box 1 box

create_atoms 1 region cbox

create_atoms 1 single -0.5 0 0.5 units lattice

region hold block INF INF INF INF -${fixer1} -${fixer2} units lattice

region temp block INF INF INF INF -${fixer2} -${cubel} units lattice

group hold region hold

group temp region temp

pair_style eam/alloy

pair_coeff * * Cu01.eam.alloy Cu

compute pe all pe/atom

timestep 0.005

compute new all temp

velocity temp create 600 12345

fix heater temp temp/rescale 1 850 850 5 1

fix nve all nve

fix freeze hold setforce 0 0 0

dump eve all custom 5 dump.adatom.* id type xu yu zu vx vy vz c_pe

thermo 50

run 100000

print "Job's done"