in.graphene
31f22919abe6lammm-master-deprecated

in.graphene
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			# 3D copper block simulation
			boundary p p p
			units metal
			atom_style atomic

			# geometry
			read_data data.pos

			mass * 12.0107

			# EAM potential
			pair_style tersoff
			pair_coeff * * SiC.tersoff C
			neighbor 2. nsq
			neigh_modify every 1 delay 0 check yes

			#Langevin random seed
			variable dt equal 2e-3
			variable r equal 57085
			variable T equal 300
			variable dT equal "v_dt * 100"

			timestep ${dt}

			# initialize
			velocity all create $T 28459 rot yes dist gaussian mom yes
			reset_timestep 0

			# fixes
			fix 1 all langevin $T $T ${dT} 73504 zero yes
			fix 2 all nve
			fix 3 all phonon 10 50000 1000000 map.in Graphene nasr 50

			# output
			# 1 2 3 4 5 6 7
			thermo_style custom step temp pe ke press pxx pyy
			thermo 100

			restart 1000000 restart.one restart.two

			dump 1 all xyz 50000 dump.graphene.xyz

			# execution
			run 6000000
			write_restart Restart.final