# VARIABLES
variable fname index PE_cl100.txt
variable simname index PE_cl100

# Initialization
units		real
boundary	p p p
atom_style	molecular
log 		log.${simname}.txt
read_data	${fname}

# Dreiding potential information
neighbor	0.4 bin
neigh_modify	every 10 one 10000
bond_style      fene
bond_coeff	1 30.0 1.5 1.0 1.0
angle_style     none		

dihedral_style	none

pair_style	lj/cut 2.5
pair_coeff	* * 1.0 1.0 2.5

compute csym all centro/atom fcc
compute peratom all pe/atom 



#####################################################
# Equilibration (NPT dynamics at 500 K)

velocity 	all create 5000.0 1231
fix		1 all npt temp 500.0 500.0 50 iso 0 0 1000 drag 2
fix		2 all momentum 1 linear 1 1 1
thermo_style	custom step temp press
thermo          1000
timestep	1
run		10000
unfix 1
unfix 2
write_restart 	restart.${simname}.dreiding1


#####################################################
# Define Settings
compute eng all pe/atom 
compute eatoms all reduce sum c_eng 

#####################################################
# Minimization

dump 		1 all cfg 6 dump.comp_*.cfg mass type xs ys zs c_csym c_peratom fx fy fz

reset_timestep 0 
fix		1 all npt temp 100 100 50 y 0 0 1000 z 0 0 1000 drag 2
thermo 20 
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms 
min_style cg
minimize 1e-25 1e-25 500000 1000000 


print "All done"