deposit simulation

Hello, everyone:

I am trying to do a simulation about deposit. I have some question.Why I can not see the deposit process in VMD? and the temperature gets very high in the caculation. Here is my input file, Thanks very much.

Best,

John

input file:

boundary p p s
units metal
atom_style atomic
neighbor 2.0 bin
neigh_modify delay 1 check yes

create geometry

lattice fcc 3.61
region box block 0 5 0 5 0 20
create_box 1box
create_atoms 1 box
mass 1 63.546

potentials

pair_style eam
pair_coeff * * Cu_u3.eam

region 1 block INF INF INF INF INF 2
region 2 block INF INF INF INF 2 4
region 3 block INF INF INF INF INF 10
group lower region 1
group constant region 2
group newdun region 3
region dep block 0 5 0 5 15 20
group insert region dep

velocity constant create 100 511124 rot yes mom yes
velocity newdun create 100 511124 rot yes mom yes
fix 1 all nvt temp 100.0 100.0 0.01 drag 0.2

run 1500
unfix 1

fix 1 insert nve
fix 2 constant nvt temp 100.0 100.0 2

fix 3 newdun nve
fix 4 lower nve
fix 5 lower setforce 0.0 0.0 0.0
velocity lower set 0.0 0.0 0.0
fix 6 constant temp/berendsen 100 100 1.0
fix 7 insert deposit 1000 1 100 12345 region dep vz -1.0 -1.0
#fix 8 newdun wall/reflect zhi

thermo_style custom step temp etotal
run 1000
dump 1 all atom 1000 dump.lammpstrj
thermo 100
run 6000

john,

please make sure when posting to an international mailing list, you write your e-mails in a latin or ascii character set, or else most people will not be able to read it.

Hello, everyone:

I am trying to do a simulation about deposit. I have some question.Why I can not see the deposit process in VMD? and the temperature gets very high in the caculation. Here is my input file, Thanks very much.

the first part is not a LAMMPS question. please choose your forum more carefully in the future.

anyway, please pay attention to warnings and error messages of programs. VMD assumes that the number atoms is the same over the course a trajectory and thus it will stop reading if the number of atoms changes through depositing atoms.

simulations that last only a few thousand steps are pretty much meaningless. what do you expect to learn from those?

axel.