# simple test of fcc Cu with ACE recursive 

units		metal
atom_style	atomic

neighbor	0.3 bin
neigh_modify	 every 2 delay 10 check yes

variable	a equal 3.597
lattice		fcc $a 
region		box block 0 4 0 4 0 4
create_box	1 box
create_atoms	1 box

mass		1 26.98

group		Al type 1

pair_style 	pace recursive
pair_coeff  * * Cu-PBE-core-rep.ace Cu

velocity        all create 300 8728 loop geom
timestep        0.0005
fix		1 all nve

compute  	eatom all pe/atom
compute  	energy all reduce sum c_eatom
variable 	delenergy equal c_energy-pe

compute  	satom all stress/atom NULL
compute  	str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable 	delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press

thermo 		10
thermo_style    custom step temp epair etotal press v_delenergy v_delpress

run		100