units		metal
boundary	p s p
atom_style	atomic
neigh_modify	delay 5

region box block 0 50.08 0 20 0 50.08 units box
create_box	2 box

lattice custom 4.56 a1 0.0 0.5 0.5 a2 0.5 0.0 0.5 a3 0.5 0.5 0.0 &
                    basis 0.0 0.0 0.0 basis 0.5 0.5 0.5

region	box_NbC block 0	50.08 0 20 0 50.08 units box

create_atoms 2 region box_NbC basis 1 1 basis 2 2
group      NbC region box_NbC

# potentials

pair_style	meam
pair_coeff * * library2,fromWSK.meam Nb C NbC.meam Nb C

# define compute and make y flexible boundaries

compute		csp1 NbC centro/atom 6

# relaxation

thermo	50

thermo_style    custom step temp press vol pxx pyy pzz pxy pxz pyz ly    

restart 10 restart.*.NbC

minimize        1.0e-10 1.0e-10 10000 10000

# temp controllers

compute		new3d all temp

# equilibrate

velocity 	all create 1 482748 temp new3d
fix       1 all npt temp 1.0 1.0 0.1 x 0.0 0.0 1 z 0.0 0.0 1 drag 0.2

run 		1000