in.graphene
ddfb996d8e3fefficient_neuronet

in.graphene
View Options

			atom_style atomic
			units metal
			dimension 3
			boundary p p p

			read_data ./data.graphene
			mass 1 12.01 ##Carbon

			### Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010)
			pair_style tersoff
			pair_coeff * * C.opt.tersoff C(O)

			variable T equal 300
			variable V equal vol

			variable Lx equal xhi-xlo
			variable Ly equal yhi-ylo
			print "Lx = ${Lx} A"
			print "Ly = ${Ly} A"

			print "Volume simulation box = $V A^(3)"
			variable Volume equal v_Lxv_Ly3.35
			print "Volume = LxLy3.35A = ${Volume} A^(3)"

			velocity all create $T 345352 mom yes rot yes dist gaussian
			timestep 0.001 # 0.001 picosecond = 1 femtosecond
			thermo 1000
			thermo_style custom step temp pe etotal press pxx pyy pzz

			# --------------- i-PI interface -----------------
			fix 1 all ipi graphene 31415 unix # UNIX socket
			#fix 1 all ipi localhost 31415 # Internet socket
			run 5000000