template_lammps.input
9e9d9d5aa541master

template_lammps.input
View Options

			log relax.log

			units metal
			atom_style atomic

			boundary p p p

			lattice diamond 4.511
			read_data rout

			pair_style sw
			pair_coeff * * /ascldap/users/xzhou/2010/GaN/files/GaN1.sw Ga N Ga N Ga N

			neighbor 0.3 bin
			neigh_modify delay 0

			variable xlen equal lx
			variable ylen equal ly
			variable zlen equal lz
			variable temper equal temp
			variable Etot equal etotal

			timestep 0.001

			fix temp all temp/rescale 1 {(Tmid+Tbnd)/2} {(Tmid+Tbnd)/2} 0.0 1.0
			fix int all nph xyz 0.0 0.0 0.1
			fix ave all ave/time 1 {NPTave} {2*NPTave} v_xlen v_ylen v_zlen v_temper v_Etot file avelen

			run {2*NPTave}