in.voronoi.2d
7c810d619885lammm-master-deprecated

in.voronoi.2d
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			# Test volume definitions for 2d and finite systems

			variable rcut equal 10.0
			variable rskin equal 2.0
			variable rcomm equal 20.0
			variable len equal 4.0
			variable lenz equal 10.0

			dimension 2
			units metal
			boundary p p p

			#lattice sq 1.0 origin 0.5 0.5 0.0
			lattice hex 1.0 origin 0.5 0.5 0.0

			atom_style atomic

			region box block 0 ${len} 0 ${len} 0.0 ${lenz}
			region atoms block 0 ${len} 0 ${len} 0.0 0.0
			create_box 1 box
			create_atoms 1 region atoms

			mass 1 1.0

			pair_style lj/cut ${rcut}
			pair_coeff 1 1 0.0 1.0

			neighbor ${rskin} nsq
			neigh_modify delay 10

			# set the minimum communication cut-off
			comm_modify cutoff ${rcomm}

			thermo 1

			#
			# TEST 1: Volume check for 2d bulk system
			#

			compute v1 all voronoi/atom
			dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
			compute volvor all reduce sum c_v1[1]
			variable volsys equal lzlxly
			variable err equal c_volvor-v_volsys
			thermo_style custom c_volvor v_volsys vol v_err
			run 0

			#
			# TEST 2: Volume check for 2d finite system
			# add margins in x and y directions
			#

			change_box all boundary f f p
			variable rless equal ${rcomm}<(${rcut}+${rskin})
			variable rmargin equal 0.01+${rcomm}!${rless}+(${rcut}+${rskin})${rless}
			variable volsys equal (lx+2${rmargin})(ly+2${rmargin})lz
			run 0