in.my

# Initialization
units           metal
boundary        p p f
atom_style      atomic
processors      * * 1
variable T equal 670.0
# System and atom definition
read_data       Cu_1621.data    
variable        tdamp equal 0.1
variable        seed index 826626413
# Potential

pair_style       mlip load_from=pot.almtp extrapolation_control=true extrapolation_control:threshold_break=10 extrapolation_control:threshold_save=2 extrapolation_control:save_extrapolative_to=out/preselected.cfg
pair_coeff       * *

group           bottom id 1:540
group           top id 1081:1620
group           middle id 541:1080 
group           addatom id 1621
neighbor        3 bin
neigh_modify    every 1 delay 5 check yes
timestep        0.001
velocity        addatom set -0.033 0.05 -13  #Angstroms/picosecond  100m/s
velocity        top create ${T} ${seed} dist gaussian
fix             1 addatom nve
fix             2 top nve
fix             freeze bottom setforce 0.0 0.0 0.0
fix             5 top wall/reflect zhi EDGE#wall reflection
fix             6 middle nvt temp ${T} ${T} ${tdamp}
fix             7 all wall/reflect zlo EDGE#wall reflection
thermo_style    custom step temp 
thermo_modify   lost error
thermo          100
dump            1 all custom 1000 dump.trj id type x y z
run             5000
reset_timestep  0