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"