# Graphene relaxation with AIREBO pot.
#
# ---------- Initialize Simulation ------------------
clear
units metal
dimension 3
processors	* * 1
package omp 1 force/neigh
boundary p p p
atom_style 	atomic
atom_modify	map array
read_data       2_1.gra

# ---------- Define Interatomic Potential -----------
pair_style airebo/omp  3.0
pair_coeff * *  CH.airebo C

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

# ---------- Minimization Settings ----------------------- 
reset_timestep 0
thermo 1
thermo_style custom step pe lx ly lz press temp pxx pyy pzz c_eatoms
dump 1 all xyz 1 foo.out

min_style cg
min_modify line forcezero

#
# ---------- FIX LEADS ----------------------
region llead_r block INF 14 INF INF INF INF side in units box
region rlead_r block 87.9092 INF INF INF INF INF side in units box
group llead_g region llead_r
group rlead_g region rlead_r
fix llead_f llead_g setforce 0.0 0.0 0.0
fix rlead_f rlead_g setforce 0.0 0.0 0.0

# ---------- Relax initial box ----------------------
minimize 1e-08 1e-08 1000 1000