###################################### Perfect #####################################

clear
log final.lammps
units		metal
dimension	3
boundary	p p p
atom_style	atomic

read_data data.txt

ndx2group grps.ndx Hydrogen
#group top_atoms region top
#group bottom_atoms region bottom

#region vacuum block 0 ${x_length} 0 ${y_length} ${atoms_end} ${z_length} units box

#delete_atoms region vacuum
# --------------------- EAM POTENTIAL ---------------------

pair_style	eam/alloy
 pair_coeff * * "/home/labuser/snap/snapd-desktop-integration/178/potential_files/FeNiCr_Foster_Sills.setfl" Ni 
neighbor 2.0 bin 
# --------------------- SETTINGS ---------------------

compute peratom all pe/atom
compute total_energy all reduce sum c_peratom


####################### thermal properties output on screen ###################### 

thermo 10
thermo_style custom step pe lx ly lz press pxx pyy pzz c_total_energy 


#dump dump1 all cfg 1 dump_perfect/perfect_*.cfg mass type xs ys zs c_peratom 

# Dump for top atoms
#dump dump2 top_atoms cfg 1 dump_perfect/perfect_top_*.cfg mass type xs ys zs c_peratom 

# Dump for bottom atoms
#dump dump3 bottom_atoms cfg 1 dump_perfect/perfect_bottom_*.cfg mass type xs ys zs c_peratom


dump dump4 all custom 1 final.dat id type xs ys zs c_peratom 

min_style cg
minimize 1e-10 1e-10 5000 10000
variable tengperfect equal "c_total_energy"
variable natomsperfect equal "count(all)"
variable ecohperfect equal "v_tengperfect/v_natomsperfect"

variable ecohperfect_final equal "v_ecohperfect"

variable areaperfect equal "lx*ly"

print "cohesive energy of perfect ${ecohperfect}"
print "total energy of perfect ${tengperfect}"
print "perfect area equals ${areaperfect}"
print "No. of atoms in perfect ${natomsperfect}"